 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/crystal_high_Cu_re_ligand_colIII_flipped_6_7.com
 Output=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/crystal_high_Cu_re_ligand_colIII_flipped_6_7.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-1915.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      1918.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
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 including trade secrets, belonging to Gaussian, Inc.
  
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 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                20-Jun-2020 
 ******************************************
 %chk=crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -1   -4.56468  -3.12347  -2.58326 
 C                    0    -3.83736  -1.89468  -3.19323 
 C                    0    -2.47527  -1.64938  -2.6051 
 C                    0    -1.97563  -0.63485  -1.80071 
 N                    0    -1.39755  -2.53074  -2.78496 
 C                    0    -0.30981  -2.03862  -2.10315 
 N                    0    -0.62869  -0.88938  -1.49162 
 C                    -1   -5.35685  -0.39256   0.17301 
 C                    0    -5.8607    0.86654   0.91156 
 C                    0    -5.11248   2.15744   0.48777 
 C                    0    -3.626     2.03382   0.77831 
 O                    0    -3.17589   1.77115   1.9267 
 O                    0    -2.81336   2.16844  -0.29928 
 C                    -1   -0.66222  -4.72845   3.18343 
 C                    0    -0.24699  -3.53799   4.07573 
 C                    0     0.11842  -2.30354   3.29235 
 C                    0     0.35601  -2.07936   1.94538 
 N                    0     0.26399  -1.04123   3.89449 
 C                    0     0.56533  -0.11095   2.93009 
 N                    0     0.63239  -0.71761   1.73641 
 C                    -1    4.15833  -4.73038  -0.47213 
 C                    0     4.79674  -3.51323  -1.17315 
 C                    0     3.90232  -2.30336  -1.1535 
 C                    0     2.78159  -1.98578  -0.40161 
 N                    0     4.10177  -1.18939  -1.98662 
 C                    0     3.12453  -0.25904  -1.73153 
 N                    0     2.31244  -0.71948  -0.77361 
 H                    0    -5.55665  -3.24046  -3.03532 
 H                    0    -4.69285  -3.00154  -1.50196 
 H                    0    -4.00811  -4.05413  -2.75804 
 H                    0    -4.44291  -0.99717  -3.02767 
 H                    0    -3.76082  -2.02069  -4.2835 
 H                    0    -2.48484   0.24337  -1.43637 
 H                    0    -1.41972  -3.38406  -3.32824 
 H                    0     0.65197  -2.52332  -2.07768 
 H                    0    -4.30147  -0.58926   0.40039 
 H                    0    -5.45866  -0.2758   -0.9149 
 H                    0    -5.93672  -1.27528   0.47325 
 H                    0    -6.93323   1.00481   0.7179 
 H                    0    -5.73914   0.73178   1.99363 
 H                    0    -5.2546    2.36219  -0.57847 
 H                    0    -5.50825   3.00755   1.05936 
 H                    0    -1.53107  -4.47224   2.566 
 H                    0    -0.92657  -5.59096   3.80521 
 H                    0     0.15675  -5.03339   2.51964 
 H                    0    -1.07668  -3.29707   4.75701 
 H                    0     0.60004  -3.83852   4.71119 
 H                    0     0.31682  -2.77863   1.1271 
 H                    0     0.13272  -0.84259   4.87838 
 H                    0     0.67692   0.95101   3.08805 
 H                    0     3.9524   -4.51839   0.58416 
 H                    0     3.21707  -5.01841  -0.9557 
 H                    0     4.8366   -5.58985  -0.51098 
 H                    0     5.0353   -3.77711  -2.21425 
 H                    0     5.75427  -3.27604  -0.68592 
 H                    0     2.29537  -2.55839   0.36964 
 H                    0     4.84092  -1.09289  -2.67156 
 H                    0     3.01292   0.69277  -2.22254 
 O                    0    -0.6443    1.46406   0.52644 
 H                    0    -0.91466   1.3353    1.46118 
 H                    0    -1.75779   1.89287  -0.01163 
 C                    0     2.97908   2.38633   0.69651 
 O                    0     2.60027   1.18397   0.7064 
 N                    0     2.32735   3.3516   -0.03727 
 C                    0     0.87043   3.45172  -0.09851 
 C                    0     0.26473   2.77829  -1.3381 
 O                    0     0.64276   1.6127   -1.69752 
 N                    0    -0.70117   3.46707  -1.98513 
 H                    0     0.4497    2.91584   0.75934 
 H                    0     0.57196   4.50511  -0.03452 
 H                    0     2.87986   4.02699  -0.55126 
 H                    0    -0.97428   4.37255  -1.61732 
 C                    0    -1.52771   2.90383  -3.0683 
 H                    0    -1.53753   3.58465  -3.92655 
 H                    0    -1.09589   1.94714  -3.36779 
 H                    0    -2.54842   2.73958  -2.70533 
 C                    0     4.17001   2.85972   1.51506 
 H                    0     3.93565   2.75599   2.58095 
 H                    0     5.02911   2.21396   1.30574 
 H                    0     4.44683   3.90086   1.31774 
 Cu                   0     0.66881   0.21992  -0.11589 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -4.5647         Frozen                          !
 ! Y1    R(1,-2)                -3.1235         Frozen                          !
 ! Z1    R(1,-3)                -2.5833         Frozen                          !
 ! X8    R(8,-1)                -5.3569         Frozen                          !
 ! Y8    R(8,-2)                -0.3926         Frozen                          !
 ! Z8    R(8,-3)                 0.173          Frozen                          !
 ! X14   R(14,-1)               -0.6622         Frozen                          !
 ! Y14   R(14,-2)               -4.7284         Frozen                          !
 ! Z14   R(14,-3)                3.1834         Frozen                          !
 ! X21   R(21,-1)                4.1583         Frozen                          !
 ! Y21   R(21,-2)               -4.7304         Frozen                          !
 ! Z21   R(21,-3)               -0.4721         Frozen                          !
 ! R1    R(1,2)                  1.5527         estimate D2E/DX2                !
 ! R2    R(1,28)                 1.0964         estimate D2E/DX2                !
 ! R3    R(1,29)                 1.0957         estimate D2E/DX2                !
 ! R4    R(1,30)                 1.0984         estimate D2E/DX2                !
 ! R5    R(2,3)                  1.5038         estimate D2E/DX2                !
 ! R6    R(2,31)                 1.0953         estimate D2E/DX2                !
 ! R7    R(2,32)                 1.1002         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.3878         estimate D2E/DX2                !
 ! R9    R(3,5)                  1.4038         estimate D2E/DX2                !
 ! R10   R(4,7)                  1.4052         estimate D2E/DX2                !
 ! R11   R(4,33)                 1.0786         estimate D2E/DX2                !
 ! R12   R(5,6)                  1.3749         estimate D2E/DX2                !
 ! R13   R(5,34)                 1.0118         estimate D2E/DX2                !
 ! R14   R(6,7)                  1.3403         estimate D2E/DX2                !
 ! R15   R(6,35)                 1.0773         estimate D2E/DX2                !
 ! R16   R(7,81)                 2.1924         estimate D2E/DX2                !
 ! R17   R(8,9)                  1.5442         estimate D2E/DX2                !
 ! R18   R(8,36)                 1.0974         estimate D2E/DX2                !
 ! R19   R(8,37)                 1.0989         estimate D2E/DX2                !
 ! R20   R(8,38)                 1.098          estimate D2E/DX2                !
 ! R21   R(9,10)                 1.5511         estimate D2E/DX2                !
 ! R22   R(9,39)                 1.0986         estimate D2E/DX2                !
 ! R23   R(9,40)                 1.0972         estimate D2E/DX2                !
 ! R24   R(10,11)                1.5196         estimate D2E/DX2                !
 ! R25   R(10,41)                1.095          estimate D2E/DX2                !
 ! R26   R(10,42)                1.0982         estimate D2E/DX2                !
 ! R27   R(11,12)                1.2611         estimate D2E/DX2                !
 ! R28   R(11,13)                1.3563         estimate D2E/DX2                !
 ! R29   R(13,61)                1.1282         estimate D2E/DX2                !
 ! R30   R(14,15)                1.5446         estimate D2E/DX2                !
 ! R31   R(14,43)                1.0963         estimate D2E/DX2                !
 ! R32   R(14,44)                1.0956         estimate D2E/DX2                !
 ! R33   R(14,45)                1.0974         estimate D2E/DX2                !
 ! R34   R(15,16)                1.507          estimate D2E/DX2                !
 ! R35   R(15,46)                1.1003         estimate D2E/DX2                !
 ! R36   R(15,47)                1.1007         estimate D2E/DX2                !
 ! R37   R(16,17)                1.386          estimate D2E/DX2                !
 ! R38   R(16,18)                1.4061         estimate D2E/DX2                !
 ! R39   R(17,20)                1.4051         estimate D2E/DX2                !
 ! R40   R(17,48)                1.0771         estimate D2E/DX2                !
 ! R41   R(18,19)                1.3734         estimate D2E/DX2                !
 ! R42   R(18,49)                1.0123         estimate D2E/DX2                !
 ! R43   R(19,20)                1.3407         estimate D2E/DX2                !
 ! R44   R(19,50)                1.0794         estimate D2E/DX2                !
 ! R45   R(20,81)                2.0764         estimate D2E/DX2                !
 ! R46   R(21,22)                1.5429         estimate D2E/DX2                !
 ! R47   R(21,51)                1.0969         estimate D2E/DX2                !
 ! R48   R(21,52)                1.0967         estimate D2E/DX2                !
 ! R49   R(21,53)                1.0956         estimate D2E/DX2                !
 ! R50   R(22,23)                1.5047         estimate D2E/DX2                !
 ! R51   R(22,54)                1.1002         estimate D2E/DX2                !
 ! R52   R(22,55)                1.1002         estimate D2E/DX2                !
 ! R53   R(23,24)                1.3865         estimate D2E/DX2                !
 ! R54   R(23,25)                1.4053         estimate D2E/DX2                !
 ! R55   R(24,27)                1.4007         estimate D2E/DX2                !
 ! R56   R(24,56)                1.0766         estimate D2E/DX2                !
 ! R57   R(25,26)                1.3732         estimate D2E/DX2                !
 ! R58   R(25,57)                1.0123         estimate D2E/DX2                !
 ! R59   R(26,27)                1.3376         estimate D2E/DX2                !
 ! R60   R(26,58)                1.0768         estimate D2E/DX2                !
 ! R61   R(27,81)                2.0041         estimate D2E/DX2                !
 ! R62   R(59,60)                0.9815         estimate D2E/DX2                !
 ! R63   R(59,61)                1.3089         estimate D2E/DX2                !
 ! R64   R(59,81)                1.9196         estimate D2E/DX2                !
 ! R65   R(62,63)                1.2607         estimate D2E/DX2                !
 ! R66   R(62,64)                1.3766         estimate D2E/DX2                !
 ! R67   R(62,77)                1.5207         estimate D2E/DX2                !
 ! R68   R(63,81)                2.31           estimate D2E/DX2                !
 ! R69   R(64,65)                1.4616         estimate D2E/DX2                !
 ! R70   R(64,71)                1.0127         estimate D2E/DX2                !
 ! R71   R(65,66)                1.5352         estimate D2E/DX2                !
 ! R72   R(65,69)                1.0955         estimate D2E/DX2                !
 ! R73   R(65,70)                1.0967         estimate D2E/DX2                !
 ! R74   R(66,67)                1.277          estimate D2E/DX2                !
 ! R75   R(66,68)                1.3513         estimate D2E/DX2                !
 ! R76   R(67,81)                2.1076         estimate D2E/DX2                !
 ! R77   R(68,72)                1.0148         estimate D2E/DX2                !
 ! R78   R(68,73)                1.4743         estimate D2E/DX2                !
 ! R79   R(73,74)                1.0955         estimate D2E/DX2                !
 ! R80   R(73,75)                1.0915         estimate D2E/DX2                !
 ! R81   R(73,76)                1.0957         estimate D2E/DX2                !
 ! R82   R(77,78)                1.0963         estimate D2E/DX2                !
 ! R83   R(77,79)                1.0949         estimate D2E/DX2                !
 ! R84   R(77,80)                1.0952         estimate D2E/DX2                !
 ! A1    A(2,1,28)             110.2598         estimate D2E/DX2                !
 ! A2    A(2,1,29)             110.7575         estimate D2E/DX2                !
 ! A3    A(2,1,30)             111.7569         estimate D2E/DX2                !
 ! A4    A(28,1,29)            108.2365         estimate D2E/DX2                !
 ! A5    A(28,1,30)            107.6041         estimate D2E/DX2                !
 ! A6    A(29,1,30)            108.0955         estimate D2E/DX2                !
 ! A7    A(1,2,3)              113.5611         estimate D2E/DX2                !
 ! A8    A(1,2,31)             109.2765         estimate D2E/DX2                !
 ! A9    A(1,2,32)             109.3443         estimate D2E/DX2                !
 ! A10   A(3,2,31)             107.9383         estimate D2E/DX2                !
 ! A11   A(3,2,32)             110.0746         estimate D2E/DX2                !
 ! A12   A(31,2,32)            106.3861         estimate D2E/DX2                !
 ! A13   A(2,3,4)              132.2249         estimate D2E/DX2                !
 ! A14   A(2,3,5)              122.8784         estimate D2E/DX2                !
 ! A15   A(4,3,5)              104.883          estimate D2E/DX2                !
 ! A16   A(3,4,7)              109.8877         estimate D2E/DX2                !
 ! A17   A(3,4,33)             128.3943         estimate D2E/DX2                !
 ! A18   A(7,4,33)             121.7174         estimate D2E/DX2                !
 ! A19   A(3,5,6)              108.6102         estimate D2E/DX2                !
 ! A20   A(3,5,34)             125.5537         estimate D2E/DX2                !
 ! A21   A(6,5,34)             125.8359         estimate D2E/DX2                !
 ! A22   A(5,6,7)              110.1783         estimate D2E/DX2                !
 ! A23   A(5,6,35)             123.8486         estimate D2E/DX2                !
 ! A24   A(7,6,35)             125.9731         estimate D2E/DX2                !
 ! A25   A(4,7,6)              106.4401         estimate D2E/DX2                !
 ! A26   A(4,7,81)             127.8543         estimate D2E/DX2                !
 ! A27   A(6,7,81)             125.4041         estimate D2E/DX2                !
 ! A28   A(9,8,36)             111.1519         estimate D2E/DX2                !
 ! A29   A(9,8,37)             110.8927         estimate D2E/DX2                !
 ! A30   A(9,8,38)             110.6348         estimate D2E/DX2                !
 ! A31   A(36,8,37)            108.2566         estimate D2E/DX2                !
 ! A32   A(36,8,38)            107.8881         estimate D2E/DX2                !
 ! A33   A(37,8,38)            107.8912         estimate D2E/DX2                !
 ! A34   A(8,9,10)             112.9872         estimate D2E/DX2                !
 ! A35   A(8,9,39)             109.6851         estimate D2E/DX2                !
 ! A36   A(8,9,40)             109.5954         estimate D2E/DX2                !
 ! A37   A(10,9,39)            108.5435         estimate D2E/DX2                !
 ! A38   A(10,9,40)            108.5562         estimate D2E/DX2                !
 ! A39   A(39,9,40)            107.3055         estimate D2E/DX2                !
 ! A40   A(9,10,11)            110.6049         estimate D2E/DX2                !
 ! A41   A(9,10,41)            111.0421         estimate D2E/DX2                !
 ! A42   A(9,10,42)            109.1593         estimate D2E/DX2                !
 ! A43   A(11,10,41)           109.1684         estimate D2E/DX2                !
 ! A44   A(11,10,42)           108.4201         estimate D2E/DX2                !
 ! A45   A(41,10,42)           108.3787         estimate D2E/DX2                !
 ! A46   A(10,11,12)           122.6953         estimate D2E/DX2                !
 ! A47   A(10,11,13)           115.2201         estimate D2E/DX2                !
 ! A48   A(12,11,13)           122.025          estimate D2E/DX2                !
 ! A49   A(11,13,61)           109.4969         estimate D2E/DX2                !
 ! A50   A(15,14,43)           110.9957         estimate D2E/DX2                !
 ! A51   A(15,14,44)           110.1059         estimate D2E/DX2                !
 ! A52   A(15,14,45)           111.283          estimate D2E/DX2                !
 ! A53   A(43,14,44)           108.2028         estimate D2E/DX2                !
 ! A54   A(43,14,45)           108.4053         estimate D2E/DX2                !
 ! A55   A(44,14,45)           107.7325         estimate D2E/DX2                !
 ! A56   A(14,15,16)           113.3417         estimate D2E/DX2                !
 ! A57   A(14,15,46)           108.8904         estimate D2E/DX2                !
 ! A58   A(14,15,47)           109.2654         estimate D2E/DX2                !
 ! A59   A(16,15,46)           108.9871         estimate D2E/DX2                !
 ! A60   A(16,15,47)           109.7034         estimate D2E/DX2                !
 ! A61   A(46,15,47)           106.4154         estimate D2E/DX2                !
 ! A62   A(15,16,17)           132.784          estimate D2E/DX2                !
 ! A63   A(15,16,18)           122.5378         estimate D2E/DX2                !
 ! A64   A(17,16,18)           104.6682         estimate D2E/DX2                !
 ! A65   A(16,17,20)           109.5721         estimate D2E/DX2                !
 ! A66   A(16,17,48)           128.8349         estimate D2E/DX2                !
 ! A67   A(20,17,48)           121.5574         estimate D2E/DX2                !
 ! A68   A(16,18,19)           109.2738         estimate D2E/DX2                !
 ! A69   A(16,18,49)           125.3769         estimate D2E/DX2                !
 ! A70   A(19,18,49)           125.3115         estimate D2E/DX2                !
 ! A71   A(18,19,20)           109.249          estimate D2E/DX2                !
 ! A72   A(18,19,50)           125.8954         estimate D2E/DX2                !
 ! A73   A(20,19,50)           124.7713         estimate D2E/DX2                !
 ! A74   A(17,20,19)           107.2342         estimate D2E/DX2                !
 ! A75   A(17,20,81)           125.0087         estimate D2E/DX2                !
 ! A76   A(19,20,81)           126.2164         estimate D2E/DX2                !
 ! A77   A(22,21,51)           111.2708         estimate D2E/DX2                !
 ! A78   A(22,21,52)           111.2217         estimate D2E/DX2                !
 ! A79   A(22,21,53)           110.2796         estimate D2E/DX2                !
 ! A80   A(51,21,52)           108.3149         estimate D2E/DX2                !
 ! A81   A(51,21,53)           107.5779         estimate D2E/DX2                !
 ! A82   A(52,21,53)           108.0403         estimate D2E/DX2                !
 ! A83   A(21,22,23)           112.4834         estimate D2E/DX2                !
 ! A84   A(21,22,54)           109.2966         estimate D2E/DX2                !
 ! A85   A(21,22,55)           109.2064         estimate D2E/DX2                !
 ! A86   A(23,22,54)           109.5178         estimate D2E/DX2                !
 ! A87   A(23,22,55)           109.767          estimate D2E/DX2                !
 ! A88   A(54,22,55)           106.3826         estimate D2E/DX2                !
 ! A89   A(22,23,24)           132.2022         estimate D2E/DX2                !
 ! A90   A(22,23,25)           123.043          estimate D2E/DX2                !
 ! A91   A(24,23,25)           104.754          estimate D2E/DX2                !
 ! A92   A(23,24,27)           109.4991         estimate D2E/DX2                !
 ! A93   A(23,24,56)           129.1773         estimate D2E/DX2                !
 ! A94   A(27,24,56)           121.32           estimate D2E/DX2                !
 ! A95   A(23,25,26)           109.0217         estimate D2E/DX2                !
 ! A96   A(23,25,57)           125.4732         estimate D2E/DX2                !
 ! A97   A(26,25,57)           125.502          estimate D2E/DX2                !
 ! A98   A(25,26,27)           109.384          estimate D2E/DX2                !
 ! A99   A(25,26,58)           126.0102         estimate D2E/DX2                !
 ! A100  A(27,26,58)           124.6045         estimate D2E/DX2                !
 ! A101  A(24,27,26)           107.3401         estimate D2E/DX2                !
 ! A102  A(24,27,81)           127.6817         estimate D2E/DX2                !
 ! A103  A(26,27,81)           124.8624         estimate D2E/DX2                !
 ! A104  A(60,59,61)           101.5446         estimate D2E/DX2                !
 ! A105  A(60,59,81)           114.9654         estimate D2E/DX2                !
 ! A106  A(61,59,81)           131.0494         estimate D2E/DX2                !
 ! A107  A(63,62,64)           122.0531         estimate D2E/DX2                !
 ! A108  A(63,62,77)           121.8713         estimate D2E/DX2                !
 ! A109  A(64,62,77)           116.0673         estimate D2E/DX2                !
 ! A110  A(62,63,81)           130.2778         estimate D2E/DX2                !
 ! A111  A(62,64,65)           122.8392         estimate D2E/DX2                !
 ! A112  A(62,64,71)           118.6779         estimate D2E/DX2                !
 ! A113  A(65,64,71)           118.4809         estimate D2E/DX2                !
 ! A114  A(64,65,66)           113.3933         estimate D2E/DX2                !
 ! A115  A(64,65,69)           108.4518         estimate D2E/DX2                !
 ! A116  A(64,65,70)           109.5491         estimate D2E/DX2                !
 ! A117  A(66,65,69)           105.437          estimate D2E/DX2                !
 ! A118  A(66,65,70)           111.1649         estimate D2E/DX2                !
 ! A119  A(69,65,70)           108.6404         estimate D2E/DX2                !
 ! A120  A(65,66,67)           120.7202         estimate D2E/DX2                !
 ! A121  A(65,66,68)           116.4254         estimate D2E/DX2                !
 ! A122  A(67,66,68)           122.8255         estimate D2E/DX2                !
 ! A123  A(66,67,81)           113.3049         estimate D2E/DX2                !
 ! A124  A(66,68,72)           118.2711         estimate D2E/DX2                !
 ! A125  A(66,68,73)           123.902          estimate D2E/DX2                !
 ! A126  A(72,68,73)           117.1481         estimate D2E/DX2                !
 ! A127  A(68,73,74)           110.0697         estimate D2E/DX2                !
 ! A128  A(68,73,75)           108.3392         estimate D2E/DX2                !
 ! A129  A(68,73,76)           109.6418         estimate D2E/DX2                !
 ! A130  A(74,73,75)           109.468          estimate D2E/DX2                !
 ! A131  A(74,73,76)           110.1397         estimate D2E/DX2                !
 ! A132  A(75,73,76)           109.1503         estimate D2E/DX2                !
 ! A133  A(62,77,78)           109.0557         estimate D2E/DX2                !
 ! A134  A(62,77,79)           109.1462         estimate D2E/DX2                !
 ! A135  A(62,77,80)           113.3842         estimate D2E/DX2                !
 ! A136  A(78,77,79)           107.3256         estimate D2E/DX2                !
 ! A137  A(78,77,80)           108.6114         estimate D2E/DX2                !
 ! A138  A(79,77,80)           109.1409         estimate D2E/DX2                !
 ! A139  A(7,81,20)            108.72           estimate D2E/DX2                !
 ! A140  A(7,81,27)             92.4222         estimate D2E/DX2                !
 ! A141  A(7,81,59)             97.6474         estimate D2E/DX2                !
 ! A142  A(7,81,63)            158.3358         estimate D2E/DX2                !
 ! A143  A(7,81,67)             81.7294         estimate D2E/DX2                !
 ! A144  A(20,81,27)            95.4804         estimate D2E/DX2                !
 ! A145  A(20,81,59)            88.9768         estimate D2E/DX2                !
 ! A146  A(20,81,63)            83.428          estimate D2E/DX2                !
 ! A147  A(27,81,63)            68.0817         estimate D2E/DX2                !
 ! A148  A(27,81,67)            94.221          estimate D2E/DX2                !
 ! A149  A(59,81,63)           100.507          estimate D2E/DX2                !
 ! A150  A(59,81,67)            79.301          estimate D2E/DX2                !
 ! A151  A(63,81,67)            90.0958         estimate D2E/DX2                !
 ! A152  L(13,61,59,1,-1)      177.5631         estimate D2E/DX2                !
 ! A153  L(20,81,67,7,-1)      190.4494         estimate D2E/DX2                !
 ! A154  L(27,81,59,7,-1)      190.0696         estimate D2E/DX2                !
 ! A155  L(13,61,59,1,-2)      191.5568         estimate D2E/DX2                !
 ! A156  L(20,81,67,7,-2)      169.465          estimate D2E/DX2                !
 ! A157  L(27,81,59,7,-2)      188.136          estimate D2E/DX2                !
 ! D1    D(28,1,2,3)           178.904          estimate D2E/DX2                !
 ! D2    D(28,1,2,31)           58.3417         estimate D2E/DX2                !
 ! D3    D(28,1,2,32)          -57.7319         estimate D2E/DX2                !
 ! D4    D(29,1,2,3)            59.1264         estimate D2E/DX2                !
 ! D5    D(29,1,2,31)          -61.4358         estimate D2E/DX2                !
 ! D6    D(29,1,2,32)         -177.5094         estimate D2E/DX2                !
 ! D7    D(30,1,2,3)           -61.4644         estimate D2E/DX2                !
 ! D8    D(30,1,2,31)          177.9734         estimate D2E/DX2                !
 ! D9    D(30,1,2,32)           61.8998         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)           -111.6877         estimate D2E/DX2                !
 ! D11   D(1,2,3,5)             66.7475         estimate D2E/DX2                !
 ! D12   D(31,2,3,4)             9.6262         estimate D2E/DX2                !
 ! D13   D(31,2,3,5)          -171.9386         estimate D2E/DX2                !
 ! D14   D(32,2,3,4)           125.3485         estimate D2E/DX2                !
 ! D15   D(32,2,3,5)           -56.2163         estimate D2E/DX2                !
 ! D16   D(2,3,4,7)            178.4451         estimate D2E/DX2                !
 ! D17   D(2,3,4,33)            -1.8408         estimate D2E/DX2                !
 ! D18   D(5,3,4,7)             -0.1952         estimate D2E/DX2                !
 ! D19   D(5,3,4,33)           179.5189         estimate D2E/DX2                !
 ! D20   D(2,3,5,6)           -178.7494         estimate D2E/DX2                !
 ! D21   D(2,3,5,34)             1.3892         estimate D2E/DX2                !
 ! D22   D(4,3,5,6)              0.0517         estimate D2E/DX2                !
 ! D23   D(4,3,5,34)          -179.8097         estimate D2E/DX2                !
 ! D24   D(3,4,7,6)              0.2687         estimate D2E/DX2                !
 ! D25   D(3,4,7,81)          -173.6367         estimate D2E/DX2                !
 ! D26   D(33,4,7,6)          -179.4679         estimate D2E/DX2                !
 ! D27   D(33,4,7,81)            6.6267         estimate D2E/DX2                !
 ! D28   D(3,5,6,7)              0.1169         estimate D2E/DX2                !
 ! D29   D(3,5,6,35)          -179.8635         estimate D2E/DX2                !
 ! D30   D(34,5,6,7)           179.9779         estimate D2E/DX2                !
 ! D31   D(34,5,6,35)           -0.0025         estimate D2E/DX2                !
 ! D32   D(5,6,7,4)             -0.2332         estimate D2E/DX2                !
 ! D33   D(5,6,7,81)           173.8636         estimate D2E/DX2                !
 ! D34   D(35,6,7,4)           179.7466         estimate D2E/DX2                !
 ! D35   D(35,6,7,81)           -6.1566         estimate D2E/DX2                !
 ! D36   D(4,7,81,20)           94.9293         estimate D2E/DX2                !
 ! D37   D(4,7,81,27)         -168.4518         estimate D2E/DX2                !
 ! D38   D(4,7,81,59)            3.4122         estimate D2E/DX2                !
 ! D39   D(4,7,81,63)         -143.352          estimate D2E/DX2                !
 ! D40   D(4,7,81,67)          -74.5357         estimate D2E/DX2                !
 ! D41   D(6,7,81,20)          -77.8939         estimate D2E/DX2                !
 ! D42   D(6,7,81,27)           18.725          estimate D2E/DX2                !
 ! D43   D(6,7,81,59)         -169.411          estimate D2E/DX2                !
 ! D44   D(6,7,81,63)           43.8248         estimate D2E/DX2                !
 ! D45   D(6,7,81,67)          112.6411         estimate D2E/DX2                !
 ! D46   D(36,8,9,10)           62.3026         estimate D2E/DX2                !
 ! D47   D(36,8,9,39)         -176.4547         estimate D2E/DX2                !
 ! D48   D(36,8,9,40)          -58.8925         estimate D2E/DX2                !
 ! D49   D(37,8,9,10)          -58.1772         estimate D2E/DX2                !
 ! D50   D(37,8,9,39)           63.0655         estimate D2E/DX2                !
 ! D51   D(37,8,9,40)         -179.3723         estimate D2E/DX2                !
 ! D52   D(38,8,9,10)         -177.8546         estimate D2E/DX2                !
 ! D53   D(38,8,9,39)          -56.6118         estimate D2E/DX2                !
 ! D54   D(38,8,9,40)           60.9504         estimate D2E/DX2                !
 ! D55   D(8,9,10,11)          -59.9515         estimate D2E/DX2                !
 ! D56   D(8,9,10,41)           61.4135         estimate D2E/DX2                !
 ! D57   D(8,9,10,42)         -179.1608         estimate D2E/DX2                !
 ! D58   D(39,9,10,11)         178.1617         estimate D2E/DX2                !
 ! D59   D(39,9,10,41)         -60.4733         estimate D2E/DX2                !
 ! D60   D(39,9,10,42)          58.9525         estimate D2E/DX2                !
 ! D61   D(40,9,10,11)          61.8302         estimate D2E/DX2                !
 ! D62   D(40,9,10,41)        -176.8048         estimate D2E/DX2                !
 ! D63   D(40,9,10,42)         -57.379          estimate D2E/DX2                !
 ! D64   D(9,10,11,12)         -56.0361         estimate D2E/DX2                !
 ! D65   D(9,10,11,13)         121.2049         estimate D2E/DX2                !
 ! D66   D(41,10,11,12)       -178.5024         estimate D2E/DX2                !
 ! D67   D(41,10,11,13)         -1.2614         estimate D2E/DX2                !
 ! D68   D(42,10,11,12)         63.6189         estimate D2E/DX2                !
 ! D69   D(42,10,11,13)       -119.1401         estimate D2E/DX2                !
 ! D70   D(10,11,13,61)       -170.694          estimate D2E/DX2                !
 ! D71   D(12,11,13,61)          6.5674         estimate D2E/DX2                !
 ! D72   D(11,13,59,60)         -4.518          estimate D2E/DX2                !
 ! D73   D(11,13,59,81)        129.4436         estimate D2E/DX2                !
 ! D74   D(43,14,15,16)        -59.5821         estimate D2E/DX2                !
 ! D75   D(43,14,15,46)         61.8974         estimate D2E/DX2                !
 ! D76   D(43,14,15,47)        177.7468         estimate D2E/DX2                !
 ! D77   D(44,14,15,16)       -179.3705         estimate D2E/DX2                !
 ! D78   D(44,14,15,46)        -57.891          estimate D2E/DX2                !
 ! D79   D(44,14,15,47)         57.9585         estimate D2E/DX2                !
 ! D80   D(45,14,15,16)         61.2444         estimate D2E/DX2                !
 ! D81   D(45,14,15,46)       -177.276          estimate D2E/DX2                !
 ! D82   D(45,14,15,47)        -61.4266         estimate D2E/DX2                !
 ! D83   D(14,15,16,17)        -11.7233         estimate D2E/DX2                !
 ! D84   D(14,15,16,18)        166.9331         estimate D2E/DX2                !
 ! D85   D(46,15,16,17)       -133.1486         estimate D2E/DX2                !
 ! D86   D(46,15,16,18)         45.5078         estimate D2E/DX2                !
 ! D87   D(47,15,16,17)        110.7049         estimate D2E/DX2                !
 ! D88   D(47,15,16,18)        -70.6386         estimate D2E/DX2                !
 ! D89   D(15,16,17,20)        178.5896         estimate D2E/DX2                !
 ! D90   D(15,16,17,48)          0.7666         estimate D2E/DX2                !
 ! D91   D(18,16,17,20)         -0.2396         estimate D2E/DX2                !
 ! D92   D(18,16,17,48)       -178.0627         estimate D2E/DX2                !
 ! D93   D(15,16,18,19)       -178.5069         estimate D2E/DX2                !
 ! D94   D(15,16,18,49)         -0.6491         estimate D2E/DX2                !
 ! D95   D(17,16,18,19)          0.4739         estimate D2E/DX2                !
 ! D96   D(17,16,18,49)        178.3316         estimate D2E/DX2                !
 ! D97   D(16,17,20,19)         -0.0818         estimate D2E/DX2                !
 ! D98   D(16,17,20,81)       -166.6249         estimate D2E/DX2                !
 ! D99   D(48,17,20,19)        177.9282         estimate D2E/DX2                !
 ! D100  D(48,17,20,81)         11.3851         estimate D2E/DX2                !
 ! D101  D(16,18,19,20)         -0.5475         estimate D2E/DX2                !
 ! D102  D(16,18,19,50)        176.2331         estimate D2E/DX2                !
 ! D103  D(49,18,19,20)       -178.4069         estimate D2E/DX2                !
 ! D104  D(49,18,19,50)         -1.6264         estimate D2E/DX2                !
 ! D105  D(18,19,20,17)          0.3837         estimate D2E/DX2                !
 ! D106  D(18,19,20,81)        166.7181         estimate D2E/DX2                !
 ! D107  D(50,19,20,17)       -176.4414         estimate D2E/DX2                !
 ! D108  D(50,19,20,81)        -10.1069         estimate D2E/DX2                !
 ! D109  D(17,20,81,7)          25.9441         estimate D2E/DX2                !
 ! D110  D(17,20,81,27)        -68.4917         estimate D2E/DX2                !
 ! D111  D(17,20,81,59)        123.6726         estimate D2E/DX2                !
 ! D112  D(17,20,81,63)       -135.6284         estimate D2E/DX2                !
 ! D113  D(19,20,81,7)        -138.0646         estimate D2E/DX2                !
 ! D114  D(19,20,81,27)        127.4997         estimate D2E/DX2                !
 ! D115  D(19,20,81,59)        -40.3361         estimate D2E/DX2                !
 ! D116  D(19,20,81,63)         60.3629         estimate D2E/DX2                !
 ! D117  D(51,21,22,23)        -60.9343         estimate D2E/DX2                !
 ! D118  D(51,21,22,54)        177.1942         estimate D2E/DX2                !
 ! D119  D(51,21,22,55)         61.1907         estimate D2E/DX2                !
 ! D120  D(52,21,22,23)         59.9236         estimate D2E/DX2                !
 ! D121  D(52,21,22,54)        -61.948          estimate D2E/DX2                !
 ! D122  D(52,21,22,55)       -177.9514         estimate D2E/DX2                !
 ! D123  D(53,21,22,23)        179.7683         estimate D2E/DX2                !
 ! D124  D(53,21,22,54)         57.8967         estimate D2E/DX2                !
 ! D125  D(53,21,22,55)        -58.1067         estimate D2E/DX2                !
 ! D126  D(21,22,23,24)         16.2665         estimate D2E/DX2                !
 ! D127  D(21,22,23,25)       -164.1056         estimate D2E/DX2                !
 ! D128  D(54,22,23,24)        138.0124         estimate D2E/DX2                !
 ! D129  D(54,22,23,25)        -42.3598         estimate D2E/DX2                !
 ! D130  D(55,22,23,24)       -105.5406         estimate D2E/DX2                !
 ! D131  D(55,22,23,25)         74.0872         estimate D2E/DX2                !
 ! D132  D(22,23,24,27)        179.9684         estimate D2E/DX2                !
 ! D133  D(22,23,24,56)          0.6634         estimate D2E/DX2                !
 ! D134  D(25,23,24,27)          0.291          estimate D2E/DX2                !
 ! D135  D(25,23,24,56)       -179.014          estimate D2E/DX2                !
 ! D136  D(22,23,25,26)        179.9732         estimate D2E/DX2                !
 ! D137  D(22,23,25,57)          0.5878         estimate D2E/DX2                !
 ! D138  D(24,23,25,26)         -0.3118         estimate D2E/DX2                !
 ! D139  D(24,23,25,57)       -179.6973         estimate D2E/DX2                !
 ! D140  D(23,24,27,26)         -0.1667         estimate D2E/DX2                !
 ! D141  D(23,24,27,81)        176.0368         estimate D2E/DX2                !
 ! D142  D(56,24,27,26)        179.2027         estimate D2E/DX2                !
 ! D143  D(56,24,27,81)         -4.5938         estimate D2E/DX2                !
 ! D144  D(23,25,26,27)          0.2217         estimate D2E/DX2                !
 ! D145  D(23,25,26,58)       -179.3732         estimate D2E/DX2                !
 ! D146  D(57,25,26,27)        179.6069         estimate D2E/DX2                !
 ! D147  D(57,25,26,58)          0.012          estimate D2E/DX2                !
 ! D148  D(25,26,27,24)         -0.0354         estimate D2E/DX2                !
 ! D149  D(25,26,27,81)       -176.3737         estimate D2E/DX2                !
 ! D150  D(58,26,27,24)        179.5665         estimate D2E/DX2                !
 ! D151  D(58,26,27,81)          3.2281         estimate D2E/DX2                !
 ! D152  D(24,27,81,7)         -81.3895         estimate D2E/DX2                !
 ! D153  D(24,27,81,20)         27.683          estimate D2E/DX2                !
 ! D154  D(24,27,81,63)        108.3286         estimate D2E/DX2                !
 ! D155  D(24,27,81,67)       -163.2695         estimate D2E/DX2                !
 ! D156  D(26,27,81,7)          94.1927         estimate D2E/DX2                !
 ! D157  D(26,27,81,20)       -156.7348         estimate D2E/DX2                !
 ! D158  D(26,27,81,63)        -76.0892         estimate D2E/DX2                !
 ! D159  D(26,27,81,67)         12.3127         estimate D2E/DX2                !
 ! D160  D(60,59,81,7)         110.3205         estimate D2E/DX2                !
 ! D161  D(60,59,81,20)          1.5682         estimate D2E/DX2                !
 ! D162  D(60,59,81,63)        -81.555          estimate D2E/DX2                !
 ! D163  D(60,59,81,67)       -169.6461         estimate D2E/DX2                !
 ! D164  D(61,59,81,7)         -23.9581         estimate D2E/DX2                !
 ! D165  D(61,59,81,20)       -132.7104         estimate D2E/DX2                !
 ! D166  D(61,59,81,63)        144.1664         estimate D2E/DX2                !
 ! D167  D(61,59,81,67)         56.0753         estimate D2E/DX2                !
 ! D168  D(64,62,63,81)        -10.3654         estimate D2E/DX2                !
 ! D169  D(77,62,63,81)        168.5477         estimate D2E/DX2                !
 ! D170  D(63,62,64,65)         42.9            estimate D2E/DX2                !
 ! D171  D(63,62,64,71)       -137.6231         estimate D2E/DX2                !
 ! D172  D(77,62,64,65)       -136.0724         estimate D2E/DX2                !
 ! D173  D(77,62,64,71)         43.4046         estimate D2E/DX2                !
 ! D174  D(63,62,77,78)        -65.3722         estimate D2E/DX2                !
 ! D175  D(63,62,77,79)         51.5923         estimate D2E/DX2                !
 ! D176  D(63,62,77,80)        173.4815         estimate D2E/DX2                !
 ! D177  D(64,62,77,78)        113.6022         estimate D2E/DX2                !
 ! D178  D(64,62,77,79)       -129.4333         estimate D2E/DX2                !
 ! D179  D(64,62,77,80)         -7.5441         estimate D2E/DX2                !
 ! D180  D(62,63,81,7)         101.1889         estimate D2E/DX2                !
 ! D181  D(62,63,81,20)       -133.0018         estimate D2E/DX2                !
 ! D182  D(62,63,81,27)        128.3722         estimate D2E/DX2                !
 ! D183  D(62,63,81,59)        -45.2741         estimate D2E/DX2                !
 ! D184  D(62,63,81,67)         33.8603         estimate D2E/DX2                !
 ! D185  D(62,64,65,66)        -97.0236         estimate D2E/DX2                !
 ! D186  D(62,64,65,69)         19.725          estimate D2E/DX2                !
 ! D187  D(62,64,65,70)        138.152          estimate D2E/DX2                !
 ! D188  D(71,64,65,66)         83.4985         estimate D2E/DX2                !
 ! D189  D(71,64,65,69)       -159.7529         estimate D2E/DX2                !
 ! D190  D(71,64,65,70)        -41.3259         estimate D2E/DX2                !
 ! D191  D(64,65,66,67)         45.9453         estimate D2E/DX2                !
 ! D192  D(64,65,66,68)       -135.9529         estimate D2E/DX2                !
 ! D193  D(69,65,66,67)        -72.5586         estimate D2E/DX2                !
 ! D194  D(69,65,66,68)        105.5432         estimate D2E/DX2                !
 ! D195  D(70,65,66,67)        169.8936         estimate D2E/DX2                !
 ! D196  D(70,65,66,68)        -12.0046         estimate D2E/DX2                !
 ! D197  D(65,66,67,81)         48.513          estimate D2E/DX2                !
 ! D198  D(68,66,67,81)       -129.464          estimate D2E/DX2                !
 ! D199  D(65,66,68,72)         -0.5385         estimate D2E/DX2                !
 ! D200  D(65,66,68,73)       -170.8108         estimate D2E/DX2                !
 ! D201  D(67,66,68,72)        177.5196         estimate D2E/DX2                !
 ! D202  D(67,66,68,73)          7.2473         estimate D2E/DX2                !
 ! D203  D(66,67,81,7)         124.9124         estimate D2E/DX2                !
 ! D204  D(66,67,81,27)       -143.2484         estimate D2E/DX2                !
 ! D205  D(66,67,81,59)         25.4548         estimate D2E/DX2                !
 ! D206  D(66,67,81,63)        -75.2219         estimate D2E/DX2                !
 ! D207  D(66,68,73,74)       -130.5553         estimate D2E/DX2                !
 ! D208  D(66,68,73,75)        -10.8909         estimate D2E/DX2                !
 ! D209  D(66,68,73,76)        108.1385         estimate D2E/DX2                !
 ! D210  D(72,68,73,74)         59.0718         estimate D2E/DX2                !
 ! D211  D(72,68,73,75)        178.7362         estimate D2E/DX2                !
 ! D212  D(72,68,73,76)        -62.2344         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    475 maximum allowed number of steps=    486.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.700950    3.726086   -2.698705
      2          6           0        3.381821    2.275098   -3.150110
      3          6           0        2.092332    1.741243   -2.590128
      4          6           0        1.819483    0.742340   -1.666174
      5          7           0        0.836028    2.258156   -2.943835
      6          6           0       -0.131522    1.577604   -2.243166
      7          7           0        0.433151    0.651971   -1.455285
      8          6           0        4.970011    1.706569    0.462539
      9          6           0        5.731386    0.744208    1.399994
     10          6           0        5.393730   -0.747338    1.140866
     11          6           0        3.910060   -1.003406    1.346920
     12          8           0        3.314305   -0.727779    2.423729
     13          8           0        3.253551   -1.497650    0.267844
     14          6           0       -0.943756    4.927449    2.596892
     15          6           0       -1.095527    3.795969    3.637325
     16          6           0       -1.051654    2.417145    3.030679
     17          6           0       -1.110258    1.961691    1.722952
     18          7           0       -0.901749    1.253996    3.806438
     19          6           0       -0.863243    0.158789    2.978596
     20          7           0       -0.993410    0.561514    1.706480
     21          6           0       -5.274958    3.115663   -1.218732
     22          6           0       -5.504470    1.688469   -1.758073
     23          6           0       -4.323006    0.787099   -1.521753
     24          6           0       -3.223041    0.893618   -0.684509
     25          7           0       -4.148098   -0.437565   -2.188377
     26          6           0       -2.981213   -1.019105   -1.757320
     27          7           0       -2.402892   -0.230517   -0.844752
     28          1           0        4.658514    4.053084   -3.120846
     29          1           0        3.768904    3.787009   -1.606843
     30          1           0        2.931281    4.434961   -3.032706
     31          1           0        4.190369    1.610142   -2.828063
     32          1           0        3.363065    2.231185   -4.249268
     33          1           0        2.514240    0.095070   -1.154639
     34          1           0        0.672566    3.005506   -3.606068
     35          1           0       -1.186822    1.775922   -2.330357
     36          1           0        3.885701    1.631211    0.613550
     37          1           0        5.187366    1.481271   -0.590807
     38          1           0        5.265552    2.746753    0.652935
     39          1           0        6.813752    0.884338    1.274374
     40          1           0        5.490712    0.980404    2.444075
     41          1           0        5.671631   -1.042381    0.123659
     42          1           0        5.955230   -1.372153    1.848228
     43          1           0        0.009128    4.843447    2.061419
     44          1           0       -0.971774    5.903078    3.094671
     45          1           0       -1.757809    4.904019    1.861308
     46          1           0       -0.289772    3.885595    4.381165
     47          1           0       -2.040813    3.930558    4.184962
     48          1           0       -1.193742    2.531124    0.812529
     49          1           0       -0.802341    1.230002    4.813549
     50          1           0       -0.698389   -0.862358    3.287236
     51          1           0       -5.106171    3.109125   -0.134953
     52          1           0       -4.409386    3.587305   -1.699480
     53          1           0       -6.153390    3.740842   -1.413007
     54          1           0       -5.719724    1.737361   -2.835897
     55          1           0       -6.399591    1.261196   -1.281925
     56          1           0       -2.972481    1.674295    0.013249
     57          1           0       -4.776153   -0.823789   -2.882036
     58          1           0       -2.578951   -1.958480   -2.096819
     59          8           0        0.915442   -1.319933    0.887892
     60          1           0        1.064563   -1.000166    1.803821
     61          1           0        2.143016   -1.490086    0.466718
     62          6           0       -2.329262   -3.179296    1.039652
     63          8           0       -2.288872   -1.928521    0.887349
     64          7           0       -1.385202   -4.013635    0.485068
     65          6           0        0.045174   -3.713380    0.500851
     66          6           0        0.546643   -3.066746   -0.798131
     67          8           0       -0.099655   -2.108941   -1.341830
     68          7           0        1.711096   -3.539516   -1.294697
     69          1           0        0.235701   -2.974481    1.286856
     70          1           0        0.608992   -4.625068    0.732669
     71          1           0       -1.692729   -4.876853    0.053922
     72          1           0        2.186241   -4.277676   -0.785661
     73          6           0        2.441407   -2.916123   -2.413486
     74          1           0        2.703098   -3.673788   -3.160261
     75          1           0        1.794635   -2.164235   -2.869306
     76          1           0        3.347716   -2.429545   -2.036109
     77          6           0       -3.411986   -3.852712    1.868302
     78          1           0       -3.301363   -3.549584    2.916005
     79          1           0       -4.392860   -3.503363    1.529605
     80          1           0       -3.382485   -4.946284    1.815844
     81         29           0       -0.626568   -0.583392    0.013581
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1005167      0.0757212      0.0670867
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5274.1552846692 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34326 LenP2D=  125604.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.38D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did     2 forward-backward iterations
 EnCoef did     4 forward-backward iterations
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1950.42166998     A.U. after   31 cycles
            NFock= 31  Conv=0.43D-08     -V/T= 2.0421
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7518,   after     0.7500

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.21913 -19.20427 -19.19210 -19.17491 -19.17439
 Alpha  occ. eigenvalues --  -14.49084 -14.48961 -14.47396 -14.45472 -14.44539
 Alpha  occ. eigenvalues --  -14.44094 -14.44011 -14.41808 -10.40504 -10.39592
 Alpha  occ. eigenvalues --  -10.37308 -10.35789 -10.35418 -10.33860 -10.33568
 Alpha  occ. eigenvalues --  -10.33532 -10.31551 -10.31543 -10.30782 -10.30677
 Alpha  occ. eigenvalues --  -10.29493 -10.29207 -10.28974 -10.28249 -10.28177
 Alpha  occ. eigenvalues --  -10.27787 -10.26736 -10.26367 -10.25358 -10.24669
 Alpha  occ. eigenvalues --  -10.24157 -10.23040  -4.48135  -3.02560  -2.98169
 Alpha  occ. eigenvalues --   -2.95271  -1.14697  -1.13293  -1.12890  -1.12806
 Alpha  occ. eigenvalues --   -1.12644  -1.10871  -1.04470  -1.02383  -1.02083
 Alpha  occ. eigenvalues --   -1.01632  -0.98724  -0.98356  -0.96637  -0.89356
 Alpha  occ. eigenvalues --   -0.89101  -0.87390  -0.85668  -0.84697  -0.82783
 Alpha  occ. eigenvalues --   -0.82628  -0.81865  -0.81107  -0.77320  -0.76228
 Alpha  occ. eigenvalues --   -0.73951  -0.73590  -0.72955  -0.72309  -0.71931
 Alpha  occ. eigenvalues --   -0.70369  -0.69140  -0.69056  -0.68556  -0.68437
 Alpha  occ. eigenvalues --   -0.67768  -0.67091  -0.64207  -0.64161  -0.62288
 Alpha  occ. eigenvalues --   -0.62218  -0.61338  -0.59737  -0.58306  -0.56833
 Alpha  occ. eigenvalues --   -0.56501  -0.56027  -0.55833  -0.55417  -0.55252
 Alpha  occ. eigenvalues --   -0.54579  -0.54487  -0.54084  -0.53928  -0.53668
 Alpha  occ. eigenvalues --   -0.53291  -0.53049  -0.52726  -0.52486  -0.52411
 Alpha  occ. eigenvalues --   -0.52009  -0.51850  -0.51791  -0.51376  -0.51211
 Alpha  occ. eigenvalues --   -0.50793  -0.50682  -0.50427  -0.49981  -0.49420
 Alpha  occ. eigenvalues --   -0.48568  -0.48115  -0.47577  -0.46941  -0.46562
 Alpha  occ. eigenvalues --   -0.46158  -0.46044  -0.45965  -0.45571  -0.45368
 Alpha  occ. eigenvalues --   -0.45146  -0.45004  -0.44724  -0.44361  -0.44318
 Alpha  occ. eigenvalues --   -0.44212  -0.44001  -0.43818  -0.43399  -0.42943
 Alpha  occ. eigenvalues --   -0.42607  -0.42404  -0.40567  -0.39447  -0.39234
 Alpha  occ. eigenvalues --   -0.39022  -0.38768  -0.38217  -0.37739  -0.37006
 Alpha  occ. eigenvalues --   -0.36683  -0.35387  -0.34439  -0.33934  -0.33685
 Alpha  occ. eigenvalues --   -0.33280  -0.33008  -0.32819  -0.32455  -0.31401
 Alpha  occ. eigenvalues --   -0.31099
 Alpha virt. eigenvalues --   -0.11198  -0.09361  -0.09015  -0.08529  -0.07631
 Alpha virt. eigenvalues --   -0.06132  -0.05769  -0.05541  -0.05050  -0.05042
 Alpha virt. eigenvalues --   -0.04290  -0.03256  -0.02100  -0.01120  -0.00215
 Alpha virt. eigenvalues --    0.00422   0.00649   0.01417   0.02893   0.03016
 Alpha virt. eigenvalues --    0.03585   0.03849   0.03953   0.04823   0.05270
 Alpha virt. eigenvalues --    0.05943   0.06306   0.06549   0.06668   0.07050
 Alpha virt. eigenvalues --    0.07403   0.07650   0.07824   0.08106   0.08368
 Alpha virt. eigenvalues --    0.08635   0.08819   0.09225   0.09479   0.09582
 Alpha virt. eigenvalues --    0.09956   0.10302   0.10348   0.10773   0.10958
 Alpha virt. eigenvalues --    0.11407   0.11464   0.11610   0.11786   0.12087
 Alpha virt. eigenvalues --    0.12196   0.12508   0.12621   0.12841   0.12893
 Alpha virt. eigenvalues --    0.13143   0.13277   0.13566   0.13856   0.14056
 Alpha virt. eigenvalues --    0.14440   0.14597   0.14742   0.15033   0.15377
 Alpha virt. eigenvalues --    0.15592   0.15699   0.15980   0.16325   0.16412
 Alpha virt. eigenvalues --    0.16472   0.17351   0.17613   0.18057   0.18454
 Alpha virt. eigenvalues --    0.18577   0.19342   0.19620   0.19953   0.20300
 Alpha virt. eigenvalues --    0.20430   0.20558   0.20792   0.21106   0.21439
 Alpha virt. eigenvalues --    0.21848   0.22155   0.22597   0.22913   0.23214
 Alpha virt. eigenvalues --    0.23541   0.23952   0.24339   0.24510   0.24801
 Alpha virt. eigenvalues --    0.24914   0.25371   0.25702   0.26041   0.26302
 Alpha virt. eigenvalues --    0.26502   0.26865   0.27632   0.27820   0.28391
 Alpha virt. eigenvalues --    0.28753   0.28994   0.29667   0.30396   0.30762
 Alpha virt. eigenvalues --    0.31280   0.31690   0.31954   0.32407   0.32727
 Alpha virt. eigenvalues --    0.33102   0.33469   0.33501   0.34164   0.34740
 Alpha virt. eigenvalues --    0.34928   0.35406   0.35833   0.36222   0.36546
 Alpha virt. eigenvalues --    0.36804   0.36993   0.37467   0.37834   0.37970
 Alpha virt. eigenvalues --    0.38398   0.38744   0.39290   0.39526   0.39789
 Alpha virt. eigenvalues --    0.39986   0.40322   0.40364   0.40595   0.41049
 Alpha virt. eigenvalues --    0.42051   0.42299   0.42918   0.43224   0.43834
 Alpha virt. eigenvalues --    0.43896   0.44468   0.44830   0.45328   0.46252
 Alpha virt. eigenvalues --    0.46832   0.46919   0.48049   0.48506   0.48730
 Alpha virt. eigenvalues --    0.49771   0.50170   0.50403   0.50981   0.51603
 Alpha virt. eigenvalues --    0.52023   0.52422   0.53425   0.54865   0.55065
 Alpha virt. eigenvalues --    0.55769   0.56897   0.57994   0.58204   0.59119
 Alpha virt. eigenvalues --    0.59720   0.61787   0.64714   0.65420   0.65767
 Alpha virt. eigenvalues --    0.66750   0.67712   0.68687   0.70199   0.70936
 Alpha virt. eigenvalues --    0.71872   0.73245   0.74191   0.75550   0.75969
 Alpha virt. eigenvalues --    0.76614   0.76999   0.77855   0.78737   0.80114
 Alpha virt. eigenvalues --    0.80474   0.81049   0.81969   0.82739   0.84145
 Alpha virt. eigenvalues --    0.85161   0.85510   0.86619   0.87256   0.87894
 Alpha virt. eigenvalues --    0.88766   0.89947   0.90786   0.91885   0.92620
 Alpha virt. eigenvalues --    0.93423   0.94487   0.95432   0.95957   0.96911
 Alpha virt. eigenvalues --    0.97162   0.97979   0.98374   0.99025   0.99781
 Alpha virt. eigenvalues --    1.00510   1.00925   1.01748   1.02185   1.02676
 Alpha virt. eigenvalues --    1.02807   1.03025   1.03697   1.04019   1.04409
 Alpha virt. eigenvalues --    1.04728   1.05016   1.05591   1.05826   1.06352
 Alpha virt. eigenvalues --    1.06811   1.07010   1.07273   1.07780   1.08147
 Alpha virt. eigenvalues --    1.09167   1.09278   1.09634   1.10267   1.10639
 Alpha virt. eigenvalues --    1.11093   1.11620   1.12200   1.13209   1.14457
 Alpha virt. eigenvalues --    1.15119   1.15495   1.15756   1.16572   1.17175
 Alpha virt. eigenvalues --    1.17927   1.18673   1.19566   1.20957   1.21108
 Alpha virt. eigenvalues --    1.22464   1.23181   1.25124   1.25851   1.26078
 Alpha virt. eigenvalues --    1.27387   1.27980   1.29068   1.32647   1.33413
 Alpha virt. eigenvalues --    1.35711   1.36502   1.39461   1.40162   1.41778
 Alpha virt. eigenvalues --    1.44410   1.45877   1.46710   1.47290   1.48572
 Alpha virt. eigenvalues --    1.50312   1.53201   1.56375   1.58656   1.63718
 Alpha virt. eigenvalues --    1.66948   1.71013   1.73651   1.78552   1.84805
 Alpha virt. eigenvalues --    1.87306   1.90281   2.07830   2.09576   9.37527
  Beta  occ. eigenvalues --  -19.21886 -19.20329 -19.19193 -19.17433 -19.17174
  Beta  occ. eigenvalues --  -14.49078 -14.48957 -14.47395 -14.45454 -14.44538
  Beta  occ. eigenvalues --  -14.43852 -14.43836 -14.41750 -10.40506 -10.39591
  Beta  occ. eigenvalues --  -10.37309 -10.35795 -10.35424 -10.33862 -10.33562
  Beta  occ. eigenvalues --  -10.33523 -10.31549 -10.31543 -10.30783 -10.30679
  Beta  occ. eigenvalues --  -10.29492 -10.29207 -10.28975 -10.28250 -10.28175
  Beta  occ. eigenvalues --  -10.27786 -10.26736 -10.26367 -10.25358 -10.24668
  Beta  occ. eigenvalues --  -10.24157 -10.23040  -4.43319  -2.94021  -2.93677
  Beta  occ. eigenvalues --   -2.93158  -1.14653  -1.13180  -1.12835  -1.12717
  Beta  occ. eigenvalues --   -1.12582  -1.10853  -1.04257  -1.02064  -1.01956
  Beta  occ. eigenvalues --   -1.01511  -0.98536  -0.98206  -0.96591  -0.89344
  Beta  occ. eigenvalues --   -0.89092  -0.87388  -0.85658  -0.84694  -0.82756
  Beta  occ. eigenvalues --   -0.82607  -0.81856  -0.81101  -0.77313  -0.76221
  Beta  occ. eigenvalues --   -0.73926  -0.73565  -0.72814  -0.72176  -0.71919
  Beta  occ. eigenvalues --   -0.70335  -0.69126  -0.69042  -0.68538  -0.68386
  Beta  occ. eigenvalues --   -0.67760  -0.67068  -0.64150  -0.64091  -0.62275
  Beta  occ. eigenvalues --   -0.62199  -0.61272  -0.59688  -0.58222  -0.56691
  Beta  occ. eigenvalues --   -0.56262  -0.55989  -0.55748  -0.55342  -0.55201
  Beta  occ. eigenvalues --   -0.54468  -0.54172  -0.53913  -0.53847  -0.53322
  Beta  occ. eigenvalues --   -0.53219  -0.52900  -0.52526  -0.52381  -0.51967
  Beta  occ. eigenvalues --   -0.51852  -0.51717  -0.51304  -0.51214  -0.50779
  Beta  occ. eigenvalues --   -0.50683  -0.50406  -0.50007  -0.49826  -0.49088
  Beta  occ. eigenvalues --   -0.48111  -0.47426  -0.46945  -0.46534  -0.46215
  Beta  occ. eigenvalues --   -0.45930  -0.45792  -0.45658  -0.45397  -0.45136
  Beta  occ. eigenvalues --   -0.44993  -0.44761  -0.44576  -0.44188  -0.43996
  Beta  occ. eigenvalues --   -0.43502  -0.43363  -0.42770  -0.42575  -0.42050
  Beta  occ. eigenvalues --   -0.41496  -0.40685  -0.40301  -0.39411  -0.39022
  Beta  occ. eigenvalues --   -0.38866  -0.38168  -0.37532  -0.37234  -0.36275
  Beta  occ. eigenvalues --   -0.35795  -0.35142  -0.34270  -0.33816  -0.33256
  Beta  occ. eigenvalues --   -0.33191  -0.32874  -0.31741  -0.31397  -0.31194
  Beta virt. eigenvalues --   -0.16816  -0.11187  -0.09276  -0.08955  -0.08378
  Beta virt. eigenvalues --   -0.07608  -0.06106  -0.05718  -0.05519  -0.05038
  Beta virt. eigenvalues --   -0.04975  -0.04267  -0.03230  -0.02065  -0.01098
  Beta virt. eigenvalues --   -0.00174   0.00442   0.00658   0.01426   0.02902
  Beta virt. eigenvalues --    0.03035   0.03593   0.03878   0.03975   0.04833
  Beta virt. eigenvalues --    0.05294   0.05949   0.06329   0.06581   0.06676
  Beta virt. eigenvalues --    0.07076   0.07410   0.07670   0.07849   0.08122
  Beta virt. eigenvalues --    0.08388   0.08656   0.08836   0.09239   0.09504
  Beta virt. eigenvalues --    0.09594   0.09971   0.10319   0.10364   0.10783
  Beta virt. eigenvalues --    0.10972   0.11424   0.11478   0.11620   0.11796
  Beta virt. eigenvalues --    0.12103   0.12207   0.12539   0.12626   0.12855
  Beta virt. eigenvalues --    0.12904   0.13151   0.13283   0.13575   0.13879
  Beta virt. eigenvalues --    0.14077   0.14453   0.14605   0.14782   0.15059
  Beta virt. eigenvalues --    0.15387   0.15616   0.15708   0.15995   0.16333
  Beta virt. eigenvalues --    0.16422   0.16490   0.17418   0.17690   0.18067
  Beta virt. eigenvalues --    0.18466   0.18600   0.19358   0.19638   0.19973
  Beta virt. eigenvalues --    0.20312   0.20443   0.20576   0.20802   0.21121
  Beta virt. eigenvalues --    0.21459   0.21860   0.22200   0.22609   0.22960
  Beta virt. eigenvalues --    0.23229   0.23580   0.23983   0.24348   0.24570
  Beta virt. eigenvalues --    0.24821   0.24928   0.25383   0.25707   0.26086
  Beta virt. eigenvalues --    0.26316   0.26531   0.26908   0.27648   0.27865
  Beta virt. eigenvalues --    0.28429   0.28819   0.29036   0.29687   0.30422
  Beta virt. eigenvalues --    0.30783   0.31323   0.31705   0.31976   0.32434
  Beta virt. eigenvalues --    0.32746   0.33147   0.33503   0.33538   0.34194
  Beta virt. eigenvalues --    0.34765   0.34942   0.35449   0.35853   0.36267
  Beta virt. eigenvalues --    0.36570   0.36838   0.37014   0.37518   0.37874
  Beta virt. eigenvalues --    0.38016   0.38422   0.38768   0.39325   0.39551
  Beta virt. eigenvalues --    0.39821   0.40014   0.40336   0.40402   0.40616
  Beta virt. eigenvalues --    0.41069   0.42072   0.42318   0.42934   0.43274
  Beta virt. eigenvalues --    0.43870   0.43919   0.44520   0.44872   0.45367
  Beta virt. eigenvalues --    0.46267   0.46877   0.46958   0.48073   0.48538
  Beta virt. eigenvalues --    0.48760   0.49811   0.50207   0.50460   0.51037
  Beta virt. eigenvalues --    0.51636   0.52048   0.52450   0.53450   0.54885
  Beta virt. eigenvalues --    0.55090   0.55803   0.56916   0.58023   0.58236
  Beta virt. eigenvalues --    0.59146   0.59753   0.61818   0.64753   0.65506
  Beta virt. eigenvalues --    0.65848   0.66777   0.67747   0.68788   0.70225
  Beta virt. eigenvalues --    0.70957   0.71895   0.73276   0.74213   0.75594
  Beta virt. eigenvalues --    0.76005   0.76644   0.77041   0.77884   0.78773
  Beta virt. eigenvalues --    0.80162   0.80551   0.81083   0.82034   0.82840
  Beta virt. eigenvalues --    0.84237   0.85206   0.85552   0.86682   0.87309
  Beta virt. eigenvalues --    0.87970   0.88832   0.89992   0.90877   0.91935
  Beta virt. eigenvalues --    0.92763   0.93545   0.94537   0.95517   0.95980
  Beta virt. eigenvalues --    0.96957   0.97280   0.98021   0.98462   0.99051
  Beta virt. eigenvalues --    0.99826   1.00572   1.00975   1.01826   1.02208
  Beta virt. eigenvalues --    1.02740   1.02820   1.03057   1.03726   1.04064
  Beta virt. eigenvalues --    1.04422   1.04779   1.05059   1.05609   1.05881
  Beta virt. eigenvalues --    1.06367   1.06830   1.07024   1.07324   1.07872
  Beta virt. eigenvalues --    1.08179   1.09215   1.09493   1.09664   1.10397
  Beta virt. eigenvalues --    1.10646   1.11148   1.11643   1.12229   1.13307
  Beta virt. eigenvalues --    1.14646   1.15158   1.15531   1.15956   1.16586
  Beta virt. eigenvalues --    1.17290   1.18419   1.18744   1.19653   1.21005
  Beta virt. eigenvalues --    1.21402   1.22507   1.23287   1.25194   1.25887
  Beta virt. eigenvalues --    1.26710   1.27553   1.28478   1.29109   1.32789
  Beta virt. eigenvalues --    1.33502   1.35761   1.36516   1.39530   1.40220
  Beta virt. eigenvalues --    1.41793   1.44450   1.45890   1.46717   1.47316
  Beta virt. eigenvalues --    1.48582   1.50361   1.53292   1.56470   1.58710
  Beta virt. eigenvalues --    1.63776   1.67095   1.71071   1.73821   1.78618
  Beta virt. eigenvalues --    1.85011   1.87350   1.90340   2.07964   2.09765
  Beta virt. eigenvalues --    9.37217
          Condensed to atoms (all electrons):
          Atomic-Atomic Spin Densities.
 Mulliken charges and spin densities:
               1          2
     1  C   -0.623960   0.000019
     2  C   -0.455099   0.000070
     3  C    0.367022   0.001014
     4  C   -0.376377  -0.001279
     5  N   -0.414229   0.000033
     6  C   -0.115426  -0.002544
     7  N   -0.121212   0.019771
     8  C   -0.627425   0.000006
     9  C   -0.331566   0.000003
    10  C   -0.405889   0.000595
    11  C    0.247222  -0.000976
    12  O   -0.354371   0.001598
    13  O   -0.518535   0.005419
    14  C   -0.618425   0.000027
    15  C   -0.422777   0.000288
    16  C    0.330146   0.002589
    17  C   -0.299200  -0.002809
    18  N   -0.399213   0.000654
    19  C   -0.101052  -0.006287
    20  N   -0.164901   0.058595
    21  C   -0.619439   0.000040
    22  C   -0.426714   0.000378
    23  C    0.316344   0.003727
    24  C   -0.288884  -0.003892
    25  N   -0.403380   0.001128
    26  C   -0.063653  -0.007952
    27  N   -0.174719   0.089595
    28  H    0.223352   0.000007
    29  H    0.229533   0.000001
    30  H    0.184300  -0.000001
    31  H    0.220262   0.000007
    32  H    0.207963   0.000055
    33  H    0.325025   0.000110
    34  H    0.320753   0.000270
    35  H    0.262455   0.000213
    36  H    0.220644   0.000004
    37  H    0.180436   0.000000
    38  H    0.199889  -0.000002
    39  H    0.192994   0.000005
    40  H    0.212719  -0.000005
    41  H    0.200139  -0.000027
    42  H    0.214363   0.000042
    43  H    0.215788  -0.000002
    44  H    0.222886  -0.000001
    45  H    0.197119   0.000011
    46  H    0.216269   0.000139
    47  H    0.225454   0.000055
    48  H    0.254733   0.000606
    49  H    0.335048   0.000945
    50  H    0.267926   0.000690
    51  H    0.207022   0.000012
    52  H    0.202314  -0.000004
    53  H    0.223962  -0.000001
    54  H    0.208251   0.000218
    55  H    0.229904   0.000060
    56  H    0.263663   0.000795
    57  H    0.331222   0.001527
    58  H    0.286928   0.001145
    59  O   -0.834409   0.111118
    60  H    0.398033  -0.001986
    61  H    0.445634  -0.001923
    62  C    0.345985  -0.001734
    63  O   -0.252184   0.007430
    64  N   -0.377302   0.000368
    65  C   -0.444975   0.000347
    66  C    0.460937  -0.001070
    67  O   -0.335389   0.027000
    68  N   -0.354617   0.007375
    69  H    0.327419  -0.000800
    70  H    0.210600  -0.000218
    71  H    0.316276  -0.000051
    72  H    0.316928   0.000129
    73  C   -0.576355  -0.000559
    74  H    0.216631   0.000218
    75  H    0.266868   0.000033
    76  H    0.265697   0.000353
    77  C   -0.699053   0.000924
    78  H    0.248814  -0.000106
    79  H    0.240720  -0.000065
    80  H    0.223068   0.000097
    81  Cu   0.373073   0.686435
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.013224   0.000026
     2  C   -0.026874   0.000131
     3  C    0.367022   0.001014
     4  C   -0.051352  -0.001169
     5  N   -0.093476   0.000303
     6  C    0.147029  -0.002331
     7  N   -0.121212   0.019771
     8  C   -0.026456   0.000009
     9  C    0.074147   0.000003
    10  C    0.008613   0.000610
    11  C    0.247222  -0.000976
    12  O   -0.354371   0.001598
    13  O   -0.072901   0.003496
    14  C    0.017368   0.000035
    15  C    0.018946   0.000482
    16  C    0.330146   0.002589
    17  C   -0.044467  -0.002203
    18  N   -0.064165   0.001600
    19  C    0.166874  -0.005597
    20  N   -0.164901   0.058595
    21  C    0.013858   0.000047
    22  C    0.011441   0.000656
    23  C    0.316344   0.003727
    24  C   -0.025221  -0.003097
    25  N   -0.072158   0.002655
    26  C    0.223275  -0.006807
    27  N   -0.174719   0.089595
    59  O   -0.436376   0.109133
    62  C    0.345985  -0.001734
    63  O   -0.252184   0.007430
    64  N   -0.061025   0.000317
    65  C    0.093044  -0.000670
    66  C    0.460937  -0.001070
    67  O   -0.335389   0.027000
    68  N   -0.037689   0.007504
    73  C    0.172840   0.000045
    77  C    0.013548   0.000849
    81  Cu   0.373073   0.686435
 Electronic spatial extent (au):  <R**2>=          19682.2127
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -7.7652    Y=             -0.3957    Z=             -2.3989  Tot=              8.1369
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -168.7222   YY=           -155.5353   ZZ=           -175.6979
   XY=              3.1305   XZ=             -4.2832   YZ=             -0.3343
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -2.0704   YY=             11.1165   ZZ=             -9.0461
   XY=              3.1305   XZ=             -4.2832   YZ=             -0.3343
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -138.7048  YYY=           -172.1259  ZZZ=             62.6431  XYY=            -48.5737
  XXY=            -25.8255  XXZ=           -137.5575  XZZ=            -84.4031  YZZ=             72.1295
  YYZ=              3.1774  XYZ=             -5.8636
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -10491.6282 YYYY=          -6629.7958 ZZZZ=          -4597.0611 XXXY=            -11.0706
 XXXZ=            469.9722 YYYX=             42.1626 YYYZ=             58.0268 ZZZX=           -178.4259
 ZZZY=             94.8258 XXYY=          -2913.9990 XXZZ=          -2654.1680 YYZZ=          -1834.2337
 XXYZ=            -50.9209 YYXZ=           -151.4936 ZZXY=             61.9846
 N-N= 5.274155284669D+03 E-N=-1.509135449897D+04  KE= 1.871613608767D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00002       0.02530       0.00903       0.00844
     2  C(13)              0.00005       0.05634       0.02010       0.01879
     3  C(13)              0.00074       0.82800       0.29545       0.27619
     4  C(13)             -0.00007      -0.07673      -0.02738      -0.02559
     5  N(14)              0.00107       0.34669       0.12371       0.11564
     6  C(13)              0.00026       0.29444       0.10506       0.09821
     7  N(14)              0.03242      10.47643       3.73825       3.49456
     8  C(13)              0.00001       0.00958       0.00342       0.00320
     9  C(13)             -0.00003      -0.03855      -0.01376      -0.01286
    10  C(13)              0.00056       0.62975       0.22471       0.21006
    11  C(13)             -0.00035      -0.39306      -0.14025      -0.13111
    12  O(17)              0.00057      -0.34749      -0.12399      -0.11591
    13  O(17)              0.00076      -0.46048      -0.16431      -0.15360
    14  C(13)              0.00003       0.03669       0.01309       0.01224
    15  C(13)              0.00020       0.22053       0.07869       0.07356
    16  C(13)              0.00248       2.78835       0.99495       0.93009
    17  C(13)              0.00113       1.26972       0.45307       0.42353
    18  N(14)              0.00419       1.35290       0.48275       0.45128
    19  C(13)              0.00176       1.98335       0.70771       0.66157
    20  N(14)              0.09867      31.87958      11.37543      10.63388
    21  C(13)              0.00005       0.05815       0.02075       0.01940
    22  C(13)              0.00026       0.29406       0.10493       0.09809
    23  C(13)              0.00347       3.89929       1.39136       1.30066
    24  C(13)              0.00093       1.04263       0.37204       0.34778
    25  N(14)              0.00669       2.16199       0.77145       0.72116
    26  C(13)              0.00380       4.26970       1.52353       1.42422
    27  N(14)              0.13527      43.70694      15.59572      14.57907
    28  H(1)               0.00000       0.02058       0.00734       0.00687
    29  H(1)               0.00000      -0.00065      -0.00023      -0.00022
    30  H(1)               0.00000      -0.00386      -0.00138      -0.00129
    31  H(1)               0.00000       0.02138       0.00763       0.00713
    32  H(1)               0.00002       0.10069       0.03593       0.03359
    33  H(1)               0.00006       0.28104       0.10028       0.09374
    34  H(1)               0.00009       0.40585       0.14482       0.13538
    35  H(1)               0.00006       0.25809       0.09209       0.08609
    36  H(1)               0.00000      -0.00116      -0.00041      -0.00039
    37  H(1)               0.00000      -0.00012      -0.00004      -0.00004
    38  H(1)               0.00000      -0.00277      -0.00099      -0.00092
    39  H(1)               0.00001       0.03828       0.01366       0.01277
    40  H(1)               0.00000       0.00278       0.00099       0.00093
    41  H(1)              -0.00002      -0.08061      -0.02876      -0.02689
    42  H(1)               0.00000       0.01305       0.00466       0.00435
    43  H(1)               0.00000      -0.00567      -0.00202      -0.00189
    44  H(1)               0.00000       0.00188       0.00067       0.00063
    45  H(1)               0.00000       0.00917       0.00327       0.00306
    46  H(1)               0.00006       0.26771       0.09552       0.08930
    47  H(1)               0.00002       0.09587       0.03421       0.03198
    48  H(1)               0.00027       1.19819       0.42754       0.39967
    49  H(1)               0.00028       1.25120       0.44646       0.41736
    50  H(1)               0.00027       1.19201       0.42534       0.39761
    51  H(1)               0.00000       0.01179       0.00421       0.00393
    52  H(1)               0.00000      -0.01072      -0.00383      -0.00358
    53  H(1)               0.00000       0.00117       0.00042       0.00039
    54  H(1)               0.00010       0.44060       0.15722       0.14697
    55  H(1)               0.00002       0.10195       0.03638       0.03401
    56  H(1)               0.00041       1.83638       0.65527       0.61255
    57  H(1)               0.00045       2.00591       0.71576       0.66910
    58  H(1)               0.00043       1.93627       0.69091       0.64587
    59  O(17)              0.09168     -55.57561     -19.83076     -18.53803
    60  H(1)              -0.00075      -3.36158      -1.19950      -1.12130
    61  H(1)              -0.00041      -1.84379      -0.65791      -0.61502
    62  C(13)             -0.00048      -0.54129      -0.19315      -0.18056
    63  O(17)              0.00902      -5.46918      -1.95154      -1.82432
    64  N(14)             -0.00057      -0.18341      -0.06544      -0.06118
    65  C(13)              0.00020       0.22117       0.07892       0.07378
    66  C(13)              0.00072       0.80850       0.28849       0.26969
    67  O(17)              0.03901     -23.64483      -8.43706      -7.88707
    68  N(14)              0.00437       1.41254       0.50403       0.47117
    69  H(1)               0.00000      -0.01603      -0.00572      -0.00535
    70  H(1)              -0.00006      -0.25896      -0.09240      -0.08638
    71  H(1)              -0.00001      -0.05880      -0.02098      -0.01961
    72  H(1)               0.00006       0.28751       0.10259       0.09590
    73  C(13)             -0.00024      -0.26462      -0.09442      -0.08827
    74  H(1)               0.00011       0.50688       0.18087       0.16908
    75  H(1)               0.00000       0.01389       0.00496       0.00463
    76  H(1)               0.00017       0.75979       0.27111       0.25344
    77  C(13)              0.00084       0.94048       0.33559       0.31371
    78  H(1)              -0.00005      -0.21276      -0.07592      -0.07097
    79  H(1)              -0.00004      -0.17679      -0.06308      -0.05897
    80  H(1)               0.00003       0.13374       0.04772       0.04461
    81  Cu(63)             0.00000      -0.00007      -0.00003      -0.00002
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000093      0.000168     -0.000261
     2   Atom        0.000302     -0.000209     -0.000093
     3   Atom       -0.000293     -0.000159      0.000452
     4   Atom        0.004144     -0.002562     -0.001581
     5   Atom       -0.000489      0.000131      0.000358
     6   Atom       -0.002032      0.000979      0.001053
     7   Atom       -0.010971      0.004629      0.006342
     8   Atom        0.000947     -0.000289     -0.000659
     9   Atom        0.000897     -0.000426     -0.000471
    10   Atom        0.002172     -0.001103     -0.001069
    11   Atom        0.003049     -0.001942     -0.001107
    12   Atom        0.010179     -0.005685     -0.004495
    13   Atom        0.024564     -0.013623     -0.010941
    14   Atom       -0.000683      0.001001     -0.000318
    15   Atom       -0.001166      0.000967      0.000199
    16   Atom       -0.002073      0.000126      0.001946
    17   Atom       -0.008838      0.010939     -0.002102
    18   Atom       -0.006489      0.001361      0.005128
    19   Atom       -0.012639     -0.001795      0.014434
    20   Atom       -0.052629     -0.005021      0.057650
    21   Atom        0.000412      0.000200     -0.000612
    22   Atom        0.001486     -0.000575     -0.000911
    23   Atom        0.003359     -0.002966     -0.000393
    24   Atom        0.005219      0.002477     -0.007696
    25   Atom        0.005290     -0.003137     -0.002153
    26   Atom        0.001389     -0.001995      0.000606
    27   Atom        0.109045     -0.086397     -0.022648
    28   Atom        0.000117      0.000040     -0.000157
    29   Atom        0.000187      0.000238     -0.000425
    30   Atom       -0.000097      0.000280     -0.000182
    31   Atom        0.000586     -0.000375     -0.000211
    32   Atom        0.000048     -0.000223      0.000175
    33   Atom        0.004666     -0.002789     -0.001877
    34   Atom       -0.000716      0.000365      0.000350
    35   Atom       -0.003047      0.001740      0.001307
    36   Atom        0.001383     -0.000289     -0.001095
    37   Atom        0.000938     -0.000348     -0.000590
    38   Atom        0.000540     -0.000080     -0.000461
    39   Atom        0.000602     -0.000279     -0.000323
    40   Atom        0.000701     -0.000371     -0.000330
    41   Atom        0.001318     -0.000708     -0.000610
    42   Atom        0.000909     -0.000509     -0.000400
    43   Atom       -0.000688      0.001180     -0.000492
    44   Atom       -0.000400      0.000603     -0.000203
    45   Atom       -0.000640      0.001159     -0.000519
    46   Atom       -0.000584      0.000347      0.000237
    47   Atom       -0.000477      0.000336      0.000141
    48   Atom       -0.003745      0.006994     -0.003250
    49   Atom       -0.001229     -0.000672      0.001901
    50   Atom       -0.003736     -0.003892      0.007628
    51   Atom        0.000522      0.000223     -0.000745
    52   Atom        0.000091      0.000470     -0.000561
    53   Atom        0.000291      0.000080     -0.000370
    54   Atom        0.000550     -0.000382     -0.000167
    55   Atom        0.001113     -0.000516     -0.000597
    56   Atom        0.001313      0.002670     -0.003984
    57   Atom        0.001098     -0.001108      0.000009
    58   Atom        0.000125     -0.001431      0.001306
    59   Atom        0.121541      0.008293     -0.129834
    60   Atom       -0.005930     -0.012313      0.018243
    61   Atom        0.017084     -0.010022     -0.007062
    62   Atom       -0.001329      0.005259     -0.003929
    63   Atom        0.023279     -0.011266     -0.012013
    64   Atom       -0.000473      0.004107     -0.003634
    65   Atom       -0.003443      0.007813     -0.004370
    66   Atom       -0.002129      0.004814     -0.002685
    67   Atom       -0.038328     -0.007745      0.046073
    68   Atom        0.006130     -0.002507     -0.003623
    69   Atom       -0.004509      0.008015     -0.003506
    70   Atom       -0.001532      0.003210     -0.001678
    71   Atom       -0.001184      0.002768     -0.001584
    72   Atom       -0.000252      0.001712     -0.001460
    73   Atom        0.000484     -0.000300     -0.000184
    74   Atom        0.000052     -0.000246      0.000194
    75   Atom        0.000140     -0.001360      0.001220
    76   Atom        0.001271     -0.000875     -0.000396
    77   Atom        0.000374      0.000474     -0.000848
    78   Atom       -0.000172      0.000063      0.000110
    79   Atom        0.000806      0.000041     -0.000847
    80   Atom       -0.000212      0.000838     -0.000626
    81   Atom        1.859493     -1.857906     -0.001587
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000610     -0.000363     -0.000375
     2   Atom        0.000798     -0.000886     -0.000664
     3   Atom        0.001741     -0.001863     -0.001539
     4   Atom        0.003410     -0.004710     -0.003392
     5   Atom        0.001415     -0.001789     -0.003793
     6   Atom        0.000235     -0.000428     -0.008653
     7   Atom        0.025707     -0.025230     -0.029343
     8   Atom        0.000736      0.000104      0.000024
     9   Atom        0.000385      0.000299      0.000092
    10   Atom        0.000329      0.000482      0.000060
    11   Atom       -0.000051      0.001150      0.000266
    12   Atom        0.002160      0.002790      0.000170
    13   Atom        0.005509     -0.012831     -0.002912
    14   Atom       -0.000083     -0.000027      0.000648
    15   Atom       -0.000110     -0.000085      0.001682
    16   Atom       -0.000176     -0.000240      0.004006
    17   Atom       -0.000762     -0.000220      0.006182
    18   Atom        0.000679      0.001360      0.005053
    19   Atom       -0.002701      0.001978      0.000236
    20   Atom       -0.006432     -0.011784      0.096562
    21   Atom       -0.000962      0.000312     -0.000178
    22   Atom       -0.001418      0.001121     -0.000534
    23   Atom       -0.001657      0.003312     -0.001602
    24   Atom       -0.011563      0.004407      0.000668
    25   Atom       -0.003957      0.008432      0.000428
    26   Atom        0.000356      0.014219      0.012311
    27   Atom       -0.036023      0.102516     -0.033502
    28   Atom        0.000389     -0.000261     -0.000238
    29   Atom        0.000745     -0.000272     -0.000285
    30   Atom        0.000483     -0.000290     -0.000428
    31   Atom        0.000570     -0.000737     -0.000376
    32   Atom        0.000418     -0.000621     -0.000460
    33   Atom        0.001918     -0.003160     -0.001140
    34   Atom        0.000451     -0.000467     -0.001346
    35   Atom       -0.000857      0.000883     -0.005154
    36   Atom        0.001364      0.000274      0.000123
    37   Atom        0.000621     -0.000197     -0.000099
    38   Atom        0.000609      0.000093      0.000051
    39   Atom        0.000227      0.000144      0.000035
    40   Atom        0.000376      0.000464      0.000153
    41   Atom       -0.000045     -0.000076      0.000024
    42   Atom       -0.000146      0.000410     -0.000066
    43   Atom        0.000248      0.000072      0.000635
    44   Atom       -0.000047     -0.000018      0.000435
    45   Atom       -0.000370     -0.000093      0.000552
    46   Atom        0.000074      0.000125      0.000933
    47   Atom       -0.000317     -0.000289      0.000882
    48   Atom       -0.001605     -0.000283      0.001823
    49   Atom       -0.000065     -0.000071      0.001037
    50   Atom       -0.000314     -0.000557     -0.001377
    51   Atom       -0.001128      0.000043      0.000015
    52   Atom       -0.000960      0.000398     -0.000453
    53   Atom       -0.000590      0.000185     -0.000138
    54   Atom       -0.000610      0.000711     -0.000336
    55   Atom       -0.000558      0.000328     -0.000136
    56   Atom       -0.006140      0.000050      0.000582
    57   Atom        0.000159      0.001824      0.000302
    58   Atom        0.003271      0.005013      0.004384
    59   Atom       -0.281558      0.178862     -0.144991
    60   Atom       -0.005067      0.015032      0.006889
    61   Atom       -0.004486     -0.005511     -0.000769
    62   Atom        0.004704     -0.002788     -0.002429
    63   Atom        0.024696     -0.020110     -0.012862
    64   Atom        0.002115     -0.001790     -0.000811
    65   Atom       -0.000866      0.000526     -0.001926
    66   Atom       -0.005905      0.001762      0.003380
    67   Atom       -0.044775     -0.063759      0.086507
    68   Atom        0.006339      0.009412      0.007970
    69   Atom       -0.001597      0.001626     -0.006640
    70   Atom       -0.001115      0.000243     -0.000838
    71   Atom        0.001189     -0.000040     -0.000019
    72   Atom       -0.002317      0.000134      0.000174
    73   Atom       -0.001425     -0.001786      0.001214
    74   Atom       -0.000835     -0.001014      0.000843
    75   Atom       -0.001209     -0.002682      0.001414
    76   Atom       -0.001036     -0.001464      0.000625
    77   Atom        0.002220     -0.001543     -0.001548
    78   Atom        0.001117     -0.001076     -0.001198
    79   Atom        0.001445     -0.000728     -0.000647
    80   Atom        0.001006     -0.000435     -0.000658
    81   Atom       -1.779979      1.939476      0.256935
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0005    -0.066    -0.023    -0.022  0.6704 -0.2174  0.7095
     1 C(13)  Bbb    -0.0005    -0.064    -0.023    -0.021 -0.3894  0.7108  0.5857
              Bcc     0.0010     0.129     0.046     0.043  0.6317  0.6689 -0.3919
 
              Baa    -0.0008    -0.110    -0.039    -0.037  0.1676  0.6173  0.7686
     2 C(13)  Bbb    -0.0008    -0.105    -0.038    -0.035  0.7186 -0.6103  0.3334
              Bcc     0.0016     0.215     0.077     0.072  0.6749  0.4965 -0.5459
 
              Baa    -0.0021    -0.276    -0.098    -0.092  0.8104 -0.5092  0.2898
     3 C(13)  Bbb    -0.0014    -0.187    -0.067    -0.062  0.1630  0.6710  0.7233
              Bcc     0.0034     0.463     0.165     0.154 -0.5628 -0.5389  0.6267
 
              Baa    -0.0056    -0.745    -0.266    -0.249  0.1034  0.6923  0.7141
     4 C(13)  Bbb    -0.0032    -0.425    -0.152    -0.142 -0.6100  0.6112 -0.5043
              Bcc     0.0087     1.170     0.417     0.390  0.7856  0.3835 -0.4855
 
              Baa    -0.0036    -0.138    -0.049    -0.046  0.0951  0.6943  0.7134
     5 N(14)  Bbb    -0.0014    -0.054    -0.019    -0.018  0.9186 -0.3373  0.2058
              Bcc     0.0050     0.192     0.069     0.064 -0.3835 -0.6357  0.6699
 
              Baa    -0.0076    -1.025    -0.366    -0.342  0.0242  0.7080  0.7058
     6 C(13)  Bbb    -0.0020    -0.275    -0.098    -0.092  0.9989 -0.0454  0.0113
              Bcc     0.0097     1.300     0.464     0.434 -0.0401 -0.7048  0.7083
 
              Baa    -0.0308    -1.189    -0.424    -0.397  0.8717 -0.4106  0.2675
     7 N(14)  Bbb    -0.0238    -0.918    -0.327    -0.306  0.0923  0.6736  0.7333
              Bcc     0.0546     2.106     0.752     0.703 -0.4813 -0.6145  0.6251
 
              Baa    -0.0007    -0.091    -0.032    -0.030 -0.2348  0.3918  0.8896
     8 C(13)  Bbb    -0.0006    -0.083    -0.030    -0.028 -0.3540  0.8179 -0.4536
              Bcc     0.0013     0.174     0.062     0.058  0.9053  0.4214  0.0533
 
              Baa    -0.0005    -0.073    -0.026    -0.024  0.0111 -0.6384  0.7696
     9 C(13)  Bbb    -0.0005    -0.070    -0.025    -0.023 -0.3247  0.7257  0.6067
              Bcc     0.0011     0.143     0.051     0.048  0.9458  0.2566  0.1992
 
              Baa    -0.0011    -0.154    -0.055    -0.051 -0.0434 -0.6604  0.7496
    10 C(13)  Bbb    -0.0011    -0.151    -0.054    -0.050 -0.1689  0.7444  0.6461
              Bcc     0.0023     0.305     0.109     0.102  0.9847  0.0986  0.1438
 
              Baa    -0.0021    -0.276    -0.098    -0.092  0.0932  0.9233 -0.3725
    11 C(13)  Bbb    -0.0013    -0.173    -0.062    -0.058 -0.2321  0.3840  0.8937
              Bcc     0.0033     0.449     0.160     0.150  0.9682  0.0032  0.2501
 
              Baa    -0.0060     0.435     0.155     0.145 -0.1617  0.9687  0.1885
    12 O(17)  Bbb    -0.0050     0.359     0.128     0.120 -0.1477 -0.2126  0.9659
              Bcc     0.0110    -0.794    -0.283    -0.265  0.9757  0.1283  0.1774
 
              Baa    -0.0159     1.150     0.411     0.384  0.1670  0.5984  0.7836
    13 O(17)  Bbb    -0.0137     0.990     0.353     0.330 -0.2946  0.7887 -0.5395
              Bcc     0.0296    -2.141    -0.764    -0.714  0.9409  0.1407 -0.3080
 
              Baa    -0.0007    -0.092    -0.033    -0.031  0.9970  0.0651 -0.0415
    14 C(13)  Bbb    -0.0006    -0.078    -0.028    -0.026  0.0630 -0.3752  0.9248
              Bcc     0.0013     0.170     0.061     0.057 -0.0447  0.9247  0.3782
 
              Baa    -0.0012    -0.157    -0.056    -0.052  0.9965  0.0772 -0.0332
    15 C(13)  Bbb    -0.0011    -0.153    -0.055    -0.051  0.0741 -0.6193  0.7816
              Bcc     0.0023     0.310     0.111     0.104 -0.0398  0.7813  0.6229
 
              Baa    -0.0031    -0.412    -0.147    -0.137 -0.0123  0.7812 -0.6242
    16 C(13)  Bbb    -0.0021    -0.280    -0.100    -0.093  0.9991  0.0352  0.0245
              Bcc     0.0052     0.692     0.247     0.231 -0.0411  0.6233  0.7809
 
              Baa    -0.0089    -1.190    -0.425    -0.397  0.9992  0.0396 -0.0036
    17 C(13)  Bbb    -0.0046    -0.613    -0.219    -0.204  0.0180 -0.3695  0.9290
              Bcc     0.0134     1.802     0.643     0.601 -0.0354  0.9284  0.3700
 
              Baa    -0.0066    -0.256    -0.091    -0.086  0.9940 -0.0162 -0.1079
    18 N(14)  Bbb    -0.0021    -0.082    -0.029    -0.028 -0.0478  0.8242 -0.5643
              Bcc     0.0088     0.339     0.121     0.113  0.0981  0.5661  0.8185
 
              Baa    -0.0134    -1.800    -0.642    -0.600  0.9713  0.2272 -0.0709
    19 C(13)  Bbb    -0.0012    -0.156    -0.056    -0.052 -0.2268  0.9739  0.0140
              Bcc     0.0146     1.956     0.698     0.653  0.0723  0.0025  0.9974
 
              Baa    -0.0753    -2.906    -1.037    -0.969 -0.0787  0.8034 -0.5903
    20 N(14)  Bbb    -0.0535    -2.062    -0.736    -0.688  0.9942  0.1068  0.0127
              Bcc     0.1288     4.968     1.773     1.657 -0.0732  0.5859  0.8071
 
              Baa    -0.0007    -0.100    -0.036    -0.033 -0.5448 -0.4190  0.7264
    21 C(13)  Bbb    -0.0006    -0.080    -0.028    -0.027  0.3990  0.6324  0.6639
              Bcc     0.0013     0.179     0.064     0.060  0.7376 -0.6515  0.1774
 
              Baa    -0.0014    -0.183    -0.065    -0.061 -0.4629 -0.2589  0.8478
    22 C(13)  Bbb    -0.0013    -0.172    -0.061    -0.057  0.2759  0.8668  0.4153
              Bcc     0.0026     0.355     0.127     0.118  0.8424 -0.4261  0.3298
 
              Baa    -0.0037    -0.501    -0.179    -0.167  0.0167  0.9080  0.4186
    23 C(13)  Bbb    -0.0021    -0.285    -0.102    -0.095 -0.5593 -0.3386  0.7567
              Bcc     0.0059     0.786     0.281     0.262  0.8288 -0.2468  0.5022
 
              Baa    -0.0113    -1.520    -0.542    -0.507 -0.5181 -0.4687  0.7155
    24 C(13)  Bbb    -0.0045    -0.606    -0.216    -0.202  0.4045  0.6028  0.6878
              Bcc     0.0158     2.126     0.759     0.709  0.7536 -0.6457  0.1228
 
              Baa    -0.0089    -0.342    -0.122    -0.114 -0.5477 -0.4324  0.7163
    25 N(14)  Bbb    -0.0026    -0.100    -0.036    -0.033 -0.0693  0.8766  0.4762
              Bcc     0.0115     0.442     0.158     0.147  0.8338 -0.2112  0.5101
 
              Baa    -0.0184    -2.474    -0.883    -0.825 -0.4937 -0.5144  0.7012
    26 C(13)  Bbb    -0.0009    -0.119    -0.042    -0.040 -0.6573  0.7487  0.0864
              Bcc     0.0193     2.593     0.925     0.865  0.5694  0.4182  0.7077
 
              Baa    -0.1014    -3.911    -1.395    -1.304 -0.0859  0.8716  0.4826
    27 N(14)  Bbb    -0.0724    -2.792    -0.996    -0.931 -0.5047 -0.4558  0.7332
              Bcc     0.1738     6.703     2.392     2.236  0.8590 -0.1806  0.4791
 
              Baa    -0.0003    -0.169    -0.060    -0.056  0.0249  0.5371  0.8431
    28 H(1)   Bbb    -0.0003    -0.166    -0.059    -0.056  0.7372 -0.5795  0.3474
              Bcc     0.0006     0.335     0.120     0.112  0.6752  0.6129 -0.4104
 
              Baa    -0.0005    -0.285    -0.102    -0.095 -0.5533  0.7004  0.4508
    29 H(1)   Bbb    -0.0005    -0.282    -0.101    -0.094  0.4930 -0.1609  0.8550
              Bcc     0.0011     0.567     0.202     0.189  0.6714  0.6954 -0.2563
 
              Baa    -0.0004    -0.234    -0.083    -0.078  0.1217  0.4468  0.8863
    30 H(1)   Bbb    -0.0004    -0.228    -0.081    -0.076  0.8544 -0.5017  0.1356
              Bcc     0.0009     0.462     0.165     0.154  0.5052  0.7407 -0.4428
 
              Baa    -0.0007    -0.363    -0.130    -0.121  0.1243  0.6698  0.7321
    31 H(1)   Bbb    -0.0006    -0.332    -0.119    -0.111 -0.5970  0.6398 -0.4840
              Bcc     0.0013     0.695     0.248     0.232  0.7926  0.3769 -0.4793
 
              Baa    -0.0005    -0.282    -0.101    -0.094 -0.3603  0.8939  0.2666
    32 H(1)   Bbb    -0.0005    -0.274    -0.098    -0.091  0.7128  0.0795  0.6969
              Bcc     0.0010     0.556     0.198     0.185 -0.6018 -0.4411  0.6658
 
              Baa    -0.0036    -1.906    -0.680    -0.636  0.0670  0.7659  0.6395
    33 H(1)   Bbb    -0.0029    -1.545    -0.551    -0.515  0.4333 -0.5997  0.6728
              Bcc     0.0065     3.452     1.232     1.151  0.8988  0.2320 -0.3720
 
              Baa    -0.0010    -0.528    -0.188    -0.176  0.1070  0.6825  0.7230
    34 H(1)   Bbb    -0.0009    -0.468    -0.167    -0.156  0.9639 -0.2494  0.0928
              Bcc     0.0019     0.996     0.356     0.332  0.2437  0.6870 -0.6846
 
              Baa    -0.0036    -1.942    -0.693    -0.648 -0.0984  0.6803  0.7263
    35 H(1)   Bbb    -0.0032    -1.705    -0.608    -0.569  0.9875  0.1573 -0.0136
              Bcc     0.0068     3.647     1.301     1.217 -0.1235  0.7159 -0.6872
 
              Baa    -0.0011    -0.603    -0.215    -0.201 -0.2299  0.2342  0.9446
    36 H(1)   Bbb    -0.0010    -0.557    -0.199    -0.186 -0.4377  0.8420 -0.3153
              Bcc     0.0022     1.160     0.414     0.387  0.8692  0.4860  0.0911
 
              Baa    -0.0006    -0.335    -0.120    -0.112 -0.0993  0.5204  0.8481
    37 H(1)   Bbb    -0.0006    -0.314    -0.112    -0.105 -0.3792  0.7682 -0.5157
              Bcc     0.0012     0.649     0.231     0.216  0.9200  0.3728 -0.1211
 
              Baa    -0.0005    -0.251    -0.090    -0.084 -0.2060  0.1955  0.9588
    38 H(1)   Bbb    -0.0005    -0.241    -0.086    -0.080 -0.4846  0.8309 -0.2736
              Bcc     0.0009     0.492     0.176     0.164  0.8501  0.5210  0.0764
 
              Baa    -0.0003    -0.184    -0.066    -0.061 -0.1344 -0.0648  0.9888
    39 H(1)   Bbb    -0.0003    -0.178    -0.064    -0.059 -0.2399  0.9703  0.0310
              Bcc     0.0007     0.362     0.129     0.121  0.9614  0.2331  0.1460
 
              Baa    -0.0005    -0.273    -0.097    -0.091 -0.2409 -0.3432  0.9078
    40 H(1)   Bbb    -0.0005    -0.261    -0.093    -0.087 -0.3762  0.8953  0.2386
              Bcc     0.0010     0.533     0.190     0.178  0.8946  0.2841  0.3448
 
              Baa    -0.0007    -0.381    -0.136    -0.127  0.0138  0.9775 -0.2104
    41 H(1)   Bbb    -0.0006    -0.324    -0.116    -0.108  0.0437  0.2097  0.9768
              Bcc     0.0013     0.705     0.252     0.235  0.9990 -0.0227 -0.0398
 
              Baa    -0.0005    -0.291    -0.104    -0.097 -0.1085  0.7508  0.6516
    42 H(1)   Bbb    -0.0005    -0.266    -0.095    -0.089 -0.2738 -0.6527  0.7064
              Bcc     0.0010     0.557     0.199     0.186  0.9556 -0.1018  0.2764
 
              Baa    -0.0007    -0.387    -0.138    -0.129  0.8635 -0.2569  0.4339
    43 H(1)   Bbb    -0.0007    -0.373    -0.133    -0.125 -0.4895 -0.2206  0.8436
              Bcc     0.0014     0.761     0.271     0.254  0.1210  0.9409  0.3163
 
              Baa    -0.0004    -0.215    -0.077    -0.072  0.9589  0.1494 -0.2411
    44 H(1)   Bbb    -0.0004    -0.209    -0.075    -0.070  0.2804 -0.3731  0.8844
              Bcc     0.0008     0.424     0.151     0.142 -0.0422  0.9157  0.3996
 
              Baa    -0.0007    -0.384    -0.137    -0.128  0.8884  0.2817 -0.3624
    45 H(1)   Bbb    -0.0007    -0.361    -0.129    -0.120  0.4204 -0.1826  0.8888
              Bcc     0.0014     0.745     0.266     0.248 -0.1842  0.9419  0.2807
 
              Baa    -0.0007    -0.355    -0.127    -0.118 -0.4955 -0.5688  0.6565
    46 H(1)   Bbb    -0.0006    -0.305    -0.109    -0.102  0.8652 -0.3897  0.3155
              Bcc     0.0012     0.660     0.236     0.220  0.0764  0.7243  0.6852
 
              Baa    -0.0006    -0.346    -0.124    -0.116  0.0532 -0.6567  0.7522
    47 H(1)   Bbb    -0.0006    -0.312    -0.111    -0.104  0.9685  0.2175  0.1214
              Bcc     0.0012     0.658     0.235     0.220 -0.2433  0.7221  0.6476
 
              Baa    -0.0040    -2.124    -0.758    -0.708  0.9896  0.1382  0.0389
    48 H(1)   Bbb    -0.0036    -1.902    -0.679    -0.634 -0.0146 -0.1723  0.9849
              Bcc     0.0075     4.025     1.436     1.343 -0.1429  0.9753  0.1685
 
              Baa    -0.0012    -0.661    -0.236    -0.220  0.9823  0.1834 -0.0382
    49 H(1)   Bbb    -0.0010    -0.550    -0.196    -0.183 -0.1856  0.9249 -0.3318
              Bcc     0.0023     1.211     0.432     0.404 -0.0255  0.3330  0.9426
 
              Baa    -0.0043    -2.300    -0.821    -0.767  0.5627  0.8178  0.1206
    50 H(1)   Bbb    -0.0035    -1.869    -0.667    -0.623  0.8255 -0.5637 -0.0285
              Bcc     0.0078     4.169     1.487     1.391 -0.0447 -0.1155  0.9923
 
              Baa    -0.0008    -0.425    -0.152    -0.142 -0.5261 -0.5910  0.6115
    51 H(1)   Bbb    -0.0007    -0.381    -0.136    -0.127  0.3970  0.4652  0.7912
              Bcc     0.0015     0.806     0.288     0.269  0.7521 -0.6590  0.0101
 
              Baa    -0.0007    -0.400    -0.143    -0.133 -0.4399 -0.0131  0.8979
    52 H(1)   Bbb    -0.0007    -0.369    -0.132    -0.123  0.6589  0.6746  0.3327
              Bcc     0.0014     0.769     0.274     0.256 -0.6101  0.7380 -0.2882
 
              Baa    -0.0004    -0.227    -0.081    -0.076 -0.5491 -0.4470  0.7062
    53 H(1)   Bbb    -0.0004    -0.214    -0.077    -0.072  0.3597  0.6363  0.6825
              Bcc     0.0008     0.442     0.158     0.147  0.7543 -0.6288  0.1886
 
              Baa    -0.0007    -0.366    -0.131    -0.122  0.4928  0.8623 -0.1163
    54 H(1)   Bbb    -0.0006    -0.316    -0.113    -0.106 -0.3671  0.3272  0.8707
              Bcc     0.0013     0.682     0.243     0.228  0.7889 -0.3864  0.4778
 
              Baa    -0.0007    -0.379    -0.135    -0.126  0.1560  0.8267  0.5406
    55 H(1)   Bbb    -0.0006    -0.342    -0.122    -0.114 -0.3063 -0.4798  0.8221
              Bcc     0.0014     0.720     0.257     0.240  0.9391 -0.2939  0.1784
 
              Baa    -0.0045    -2.415    -0.862    -0.806 -0.5676 -0.5349  0.6259
    56 H(1)   Bbb    -0.0037    -1.950    -0.696    -0.651  0.4841  0.3981  0.7792
              Bcc     0.0082     4.366     1.558     1.456 -0.6659  0.7453  0.0329
 
              Baa    -0.0014    -0.760    -0.271    -0.253 -0.5043 -0.4507  0.7366
    57 H(1)   Bbb    -0.0011    -0.565    -0.202    -0.189 -0.3324  0.8886  0.3161
              Bcc     0.0025     1.325     0.473     0.442  0.7970  0.0855  0.5979
 
              Baa    -0.0048    -2.541    -0.907    -0.848 -0.2996 -0.6386  0.7088
    58 H(1)   Bbb    -0.0039    -2.101    -0.750    -0.701  0.7635 -0.6060 -0.2233
              Bcc     0.0087     4.642     1.656     1.548  0.5721  0.4743  0.6691
 
              Baa    -0.2233    16.156     5.765     5.389  0.6584  0.4021 -0.6363
    59 O(17)  Bbb    -0.2211    16.002     5.710     5.338  0.2242  0.7022  0.6758
              Bcc     0.4444   -32.158   -11.475   -10.727  0.7185 -0.5876  0.3721
 
              Baa    -0.0204   -10.910    -3.893    -3.639  0.6199  0.6948 -0.3646
    60 H(1)   Bbb    -0.0054    -2.901    -1.035    -0.968 -0.6688  0.7109  0.2177
              Bcc     0.0259    13.811     4.928     4.607  0.4104  0.1089  0.9054
 
              Baa    -0.0115    -6.143    -2.192    -2.049  0.2195  0.8789  0.4235
    61 H(1)   Bbb    -0.0074    -3.942    -1.407    -1.315  0.1156 -0.4545  0.8832
              Bcc     0.0189    10.084     3.598     3.364  0.9687 -0.1449 -0.2013
 
              Baa    -0.0057    -0.770    -0.275    -0.257  0.5874 -0.0732  0.8060
    62 C(13)  Bbb    -0.0029    -0.392    -0.140    -0.131  0.6584 -0.5358 -0.5286
              Bcc     0.0087     1.162     0.415     0.388  0.4705  0.8412 -0.2665
 
              Baa    -0.0252     1.827     0.652     0.609 -0.2449  0.8544  0.4584
    63 O(17)  Bbb    -0.0207     1.496     0.534     0.499  0.5252 -0.2805  0.8034
              Bcc     0.0459    -3.322    -1.185    -1.108  0.8150  0.4375 -0.3801
 
              Baa    -0.0044    -0.171    -0.061    -0.057  0.4186 -0.0174  0.9080
    64 N(14)  Bbb    -0.0007    -0.028    -0.010    -0.009  0.8195 -0.4236 -0.3859
              Bcc     0.0052     0.199     0.071     0.066  0.3914  0.9057 -0.1630
 
              Baa    -0.0048    -0.642    -0.229    -0.214 -0.2912  0.1250  0.9485
    65 C(13)  Bbb    -0.0034    -0.456    -0.163    -0.152  0.9533  0.1212  0.2767
              Bcc     0.0082     1.098     0.392     0.366 -0.0804  0.9847 -0.1544
 
              Baa    -0.0077    -1.031    -0.368    -0.344  0.6804  0.4729 -0.5598
    66 C(13)  Bbb    -0.0009    -0.122    -0.044    -0.041  0.5791  0.1212  0.8062
              Bcc     0.0086     1.153     0.412     0.385 -0.4491  0.8727  0.1914
 
              Baa    -0.0732     5.297     1.890     1.767  0.6821 -0.3683  0.6317
    67 O(17)  Bbb    -0.0700     5.064     1.807     1.689  0.6158  0.7552 -0.2246
              Bcc     0.1432   -10.361    -3.697    -3.456 -0.3944  0.5422  0.7419
 
              Baa    -0.0117    -0.451    -0.161    -0.150 -0.2351 -0.5397  0.8084
    68 N(14)  Bbb    -0.0050    -0.194    -0.069    -0.065 -0.6439  0.7095  0.2864
              Bcc     0.0167     0.645     0.230     0.215  0.7281  0.4532  0.5143
 
              Baa    -0.0069    -3.657    -1.305    -1.220 -0.3630  0.3472  0.8647
    69 H(1)   Bbb    -0.0045    -2.389    -0.852    -0.797  0.9222  0.2668  0.2800
              Bcc     0.0113     6.046     2.157     2.017 -0.1334  0.8991 -0.4170
 
              Baa    -0.0019    -0.992    -0.354    -0.331 -0.5840  0.0058  0.8117
    70 H(1)   Bbb    -0.0017    -0.931    -0.332    -0.310  0.7823  0.2710  0.5609
              Bcc     0.0036     1.922     0.686     0.641 -0.2167  0.9626 -0.1628
 
              Baa    -0.0016    -0.852    -0.304    -0.284  0.3588 -0.0935  0.9287
    71 H(1)   Bbb    -0.0015    -0.801    -0.286    -0.267  0.8943 -0.2507 -0.3707
              Bcc     0.0031     1.653     0.590     0.551  0.2675  0.9635 -0.0063
 
              Baa    -0.0019    -1.007    -0.359    -0.336  0.7463  0.5015 -0.4377
    72 H(1)   Bbb    -0.0014    -0.726    -0.259    -0.242  0.3726  0.2302  0.8990
              Bcc     0.0032     1.733     0.618     0.578 -0.5516  0.8340  0.0150
 
              Baa    -0.0017    -0.224    -0.080    -0.075  0.6139 -0.0592  0.7872
    73 C(13)  Bbb    -0.0014    -0.182    -0.065    -0.061  0.4195  0.8692 -0.2618
              Bcc     0.0030     0.405     0.145     0.135  0.6687 -0.4910 -0.5584
 
              Baa    -0.0009    -0.504    -0.180    -0.168  0.6653  0.7455  0.0402
    74 H(1)   Bbb    -0.0009    -0.467    -0.167    -0.156  0.4495 -0.4430  0.7757
              Bcc     0.0018     0.971     0.346     0.324 -0.5961  0.4979  0.6298
 
              Baa    -0.0021    -1.107    -0.395    -0.369  0.7836  0.4200  0.4577
    75 H(1)   Bbb    -0.0020    -1.057    -0.377    -0.352 -0.1581  0.8474 -0.5069
              Bcc     0.0041     2.163     0.772     0.722 -0.6008  0.3248  0.7304
 
              Baa    -0.0013    -0.698    -0.249    -0.233  0.1279  0.9018 -0.4129
    76 H(1)   Bbb    -0.0012    -0.662    -0.236    -0.221  0.5662  0.2754  0.7769
              Bcc     0.0025     1.360     0.485     0.454  0.8143 -0.3331 -0.4754
 
              Baa    -0.0019    -0.255    -0.091    -0.085  0.4271  0.1783  0.8864
    77 C(13)  Bbb    -0.0018    -0.241    -0.086    -0.080 -0.6474  0.7447  0.1622
              Bcc     0.0037     0.496     0.177     0.165  0.6312  0.6432 -0.4335
 
              Baa    -0.0012    -0.629    -0.224    -0.210  0.7368 -0.6760 -0.0129
    78 H(1)   Bbb    -0.0011    -0.582    -0.208    -0.194  0.4117  0.4335  0.8016
              Bcc     0.0023     1.211     0.432     0.404 -0.5363 -0.5960  0.5977
 
              Baa    -0.0012    -0.635    -0.227    -0.212 -0.0855  0.5402  0.8372
    79 H(1)   Bbb    -0.0010    -0.553    -0.197    -0.184  0.6539 -0.6035  0.4562
              Bcc     0.0022     1.188     0.424     0.396  0.7517  0.5865 -0.3016
 
              Baa    -0.0009    -0.482    -0.172    -0.161  0.4472  0.0786  0.8910
    80 H(1)   Bbb    -0.0008    -0.433    -0.154    -0.144  0.7454 -0.5834 -0.3226
              Bcc     0.0017     0.914     0.326     0.305  0.4944  0.8084 -0.3195
 
              Baa    -2.9535  -418.160  -149.210  -139.483  0.4489  0.8152 -0.3659
    81 Cu(63) Bbb    -0.5002   -70.821   -25.271   -23.623 -0.2768  0.5162  0.8105
              Bcc     3.4537   488.981   174.480   163.106  0.8496 -0.2626  0.4574
 

 ---------------------------------------------------------------------------------

   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34326 LenP2D=  125604.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000378462   -0.000278130   -0.000022567
      3        6           0.000166114   -0.000059650   -0.000092544
      4        6           0.002208026   -0.001036880   -0.000054829
      5        7          -0.001560367   -0.001602935   -0.001852010
      6        6          -0.001301264    0.002278374    0.001925710
      7        7          -0.003372084   -0.008606615    0.001134345
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000130933   -0.000256169   -0.000061701
     10        6           0.000230508   -0.000038745    0.000277903
     11        6          -0.000512833   -0.000839993   -0.000459406
     12        8           0.000777679    0.000823092    0.000898688
     13        8          -0.000889640    0.000537561    0.002024437
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000029339    0.000224002    0.000636508
     16        6          -0.000265380    0.001297116    0.001822840
     17        6           0.000512628    0.005858134    0.003322311
     18        7          -0.000795862   -0.000134421    0.002560598
     19        6          -0.000524436   -0.006762009   -0.007961651
     20        7          -0.004485056   -0.006520304    0.001652268
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000066889    0.000202177    0.000113928
     23        6           0.000856810    0.000681952   -0.000446177
     24        6          -0.000196522    0.002399582   -0.002920304
     25        7           0.002085733   -0.000712235   -0.000400654
     26        6          -0.005846213   -0.002755001    0.003529201
     27        7          -0.001691292   -0.016042745   -0.013142035
     28        1          -0.000108140   -0.000063455   -0.000039560
     29        1           0.000100672    0.000027110    0.000061851
     30        1           0.000057653    0.000089780   -0.000005640
     31        1          -0.000153606    0.000025225    0.000036125
     32        1          -0.000114549   -0.000074672   -0.000077904
     33        1           0.000226025   -0.000831543    0.000161329
     34        1          -0.000100942    0.000250243   -0.000227523
     35        1           0.000218760    0.000231281   -0.000374461
     36        1          -0.000203577   -0.000163892   -0.000058362
     37        1          -0.000055553   -0.000026290   -0.000077379
     38        1           0.000060946    0.000084907   -0.000001073
     39        1           0.000008276    0.000135496    0.000028056
     40        1          -0.000016014   -0.000039149   -0.000006125
     41        1          -0.000074530    0.000014961   -0.000008400
     42        1          -0.000059398    0.000055643    0.000026706
     43        1          -0.000219255   -0.000154137   -0.000082963
     44        1           0.000040346    0.000073526   -0.000139666
     45        1          -0.000000615   -0.000107182    0.000006010
     46        1           0.000148874   -0.000121206    0.000112414
     47        1          -0.000181065   -0.000030807   -0.000118162
     48        1          -0.002246334   -0.000078516    0.000856891
     49        1          -0.000060195   -0.000452645    0.000413610
     50        1           0.002315024   -0.002732043    0.003637927
     51        1           0.000104515    0.000224487    0.000036176
     52        1          -0.000107146   -0.000050123   -0.000211339
     53        1           0.000007770   -0.000076334   -0.000000023
     54        1           0.000023876   -0.000111129    0.000010122
     55        1           0.000099557   -0.000150068   -0.000001983
     56        1           0.003270904    0.000309115   -0.001135680
     57        1           0.000089829   -0.000157395    0.000248021
     58        1          -0.000029559   -0.000476877   -0.001205687
     59        8          -0.016593901   -0.012781573    0.018199503
     60        1          -0.006565950   -0.003092349   -0.002857332
     61        1          -0.004107828   -0.002532629    0.000894412
     62        6           0.010671871   -0.000248208   -0.000289843
     63        8          -0.003362413    0.020296374    0.024224109
     64        7          -0.004122842    0.011469613   -0.003778281
     65        6           0.007386457    0.005540313   -0.008861746
     66        6           0.001336563    0.006922595   -0.002148155
     67        8           0.006520545    0.010553011   -0.009071324
     68        7           0.000106205   -0.000211486   -0.003214099
     69        1           0.001636002    0.005100348   -0.006961812
     70        1           0.001888326    0.001614780   -0.001254199
     71        1           0.001367487    0.006825462    0.008371469
     72        1          -0.000207551   -0.000858451    0.000247666
     73        6           0.000959147    0.000832874   -0.000654903
     74        1           0.000043119    0.000050981   -0.000248999
     75        1           0.000261283    0.000140301   -0.000022541
     76        1           0.000958457    0.000450233    0.000526489
     77        6           0.009113836   -0.005338161   -0.008701725
     78        1          -0.001473995    0.000079714   -0.000183257
     79        1           0.002038418   -0.000452907    0.002604222
     80        1          -0.001796880   -0.000697956   -0.000087059
     81       29           0.004862076   -0.009036909   -0.001744980
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.024224109 RMS     0.004075714

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.036058531 RMS     0.005456662
 Search for a local minimum.
 Step number   1 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00252   0.00333   0.00493   0.00542   0.00708
     Eigenvalues ---    0.00708   0.00724   0.00724   0.00784   0.01027
     Eigenvalues ---    0.01065   0.01167   0.01289   0.01292   0.01373
     Eigenvalues ---    0.01383   0.01402   0.01411   0.01535   0.01623
     Eigenvalues ---    0.01684   0.01733   0.01820   0.01830   0.01837
     Eigenvalues ---    0.01888   0.01913   0.01936   0.01937   0.02009
     Eigenvalues ---    0.02077   0.02087   0.02119   0.02139   0.02221
     Eigenvalues ---    0.02270   0.02278   0.02295   0.02336   0.02400
     Eigenvalues ---    0.02870   0.03293   0.03330   0.03545   0.03640
     Eigenvalues ---    0.03872   0.03962   0.04241   0.04398   0.04755
     Eigenvalues ---    0.05168   0.05330   0.05370   0.05374   0.05376
     Eigenvalues ---    0.05398   0.05417   0.05424   0.05452   0.05486
     Eigenvalues ---    0.05515   0.05517   0.05540   0.05899   0.06695
     Eigenvalues ---    0.06837   0.06855   0.07412   0.07437   0.07459
     Eigenvalues ---    0.07597   0.07640   0.08298   0.08555   0.09030
     Eigenvalues ---    0.09357   0.09467   0.09533   0.09592   0.09948
     Eigenvalues ---    0.10199   0.10939   0.11615   0.12172   0.12317
     Eigenvalues ---    0.12488   0.12740   0.12803   0.12947   0.13026
     Eigenvalues ---    0.13383   0.13625   0.14018   0.14814   0.15458
     Eigenvalues ---    0.15864   0.15959   0.15984   0.15985   0.15998
     Eigenvalues ---    0.15999   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.17294
     Eigenvalues ---    0.17814   0.18001   0.18377   0.19304   0.21390
     Eigenvalues ---    0.21621   0.22017   0.22035   0.22143   0.22290
     Eigenvalues ---    0.22728   0.22794   0.22813   0.23309   0.23366
     Eigenvalues ---    0.23431   0.23539   0.24365   0.24774   0.24934
     Eigenvalues ---    0.24958   0.24984   0.24990   0.24998   0.27069
     Eigenvalues ---    0.27478   0.28028   0.28055   0.28215   0.28443
     Eigenvalues ---    0.29998   0.30302   0.30620   0.31351   0.31499
     Eigenvalues ---    0.31750   0.33603   0.33653   0.33656   0.33661
     Eigenvalues ---    0.33661   0.33806   0.33837   0.33861   0.33882
     Eigenvalues ---    0.33906   0.33970   0.33975   0.33995   0.34031
     Eigenvalues ---    0.34047   0.34048   0.34085   0.34098   0.34100
     Eigenvalues ---    0.34162   0.34166   0.34169   0.34179   0.34180
     Eigenvalues ---    0.34187   0.34210   0.34215   0.34243   0.34249
     Eigenvalues ---    0.34637   0.35226   0.35471   0.36063   0.36168
     Eigenvalues ---    0.36322   0.36350   0.36384   0.36406   0.39124
     Eigenvalues ---    0.39546   0.39931   0.42377   0.42457   0.42666
     Eigenvalues ---    0.45152   0.45183   0.45283   0.45520   0.45587
     Eigenvalues ---    0.45591   0.45650   0.45667   0.47538   0.48542
     Eigenvalues ---    0.49137   0.49283   0.51088   0.53186   0.54744
     Eigenvalues ---    0.54831   0.54895   0.55460   0.71230   0.77518
     Eigenvalues ---    0.792611000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-7.76208019D-02 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.626
 Iteration  1 RMS(Cart)=  0.17059363 RMS(Int)=  0.00434330
 Iteration  2 RMS(Cart)=  0.01479859 RMS(Int)=  0.00039828
 Iteration  3 RMS(Cart)=  0.00011592 RMS(Int)=  0.00039752
 New curvilinear step failed, DQL= 2.76D-07 SP=-1.66D-02.
 ITry= 1 IFail=1 DXMaxC= 1.03D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15497691 RMS(Int)=  0.00356837
 Iteration  2 RMS(Cart)=  0.01168562 RMS(Int)=  0.00032283
 Iteration  3 RMS(Cart)=  0.00007217 RMS(Int)=  0.00032247
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00032247
 ITry= 2 IFail=0 DXMaxC= 9.27D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00306   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00069   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88165   0.00091   0.00000   0.00000   0.00000  -4.88165
    X8      -10.12299  -0.00130   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184  -0.00178   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00051   0.00000   0.00000   0.00000   0.32695
   X14       -1.25141  -0.00205   0.00000   0.00000   0.00000  -1.25141
   Y14       -8.93547   0.00131   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582  -0.00028   0.00000   0.00000   0.00000   6.01582
   X21        7.85811  -0.00002   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93912  -0.00131   0.00000   0.00000   0.00000  -8.93912
   Z21       -0.89220  -0.00180   0.00000   0.00000   0.00000  -0.89220
    R1        2.93424   0.00167   0.00000   0.00427   0.00398   2.93822
    R2        2.07187   0.00012   0.00000   0.00018   0.00006   2.07192
    R3        2.07052   0.00005   0.00000   0.00008   0.00011   2.07063
    R4        2.07565  -0.00005   0.00000  -0.00007  -0.00007   2.07558
    R5        2.84174   0.00316   0.00000   0.00540   0.00497   2.84671
    R6        2.06977   0.00011   0.00000   0.00017   0.00015   2.06992
    R7        2.07907   0.00008   0.00000   0.00012   0.00011   2.07917
    R8        2.62253   0.00130   0.00000   0.00249   0.00231   2.62484
    R9        2.65277  -0.00027   0.00000  -0.00058  -0.00052   2.65225
   R10        2.65542  -0.00035   0.00000   0.00003   0.00009   2.65552
   R11        2.03820  -0.00073   0.00000  -0.00104  -0.00094   2.03727
   R12        2.59811   0.00367   0.00000   0.00355   0.00323   2.60134
   R13        1.91209  -0.00009   0.00000  -0.00010  -0.00009   1.91200
   R14        2.53280  -0.00058   0.00000  -0.00060  -0.00053   2.53228
   R15        2.03581   0.00008   0.00000   0.00012   0.00011   2.03592
   R16        4.14307   0.00921   0.00000   0.03599   0.03250   4.17557
   R17        2.91818  -0.00070   0.00000  -0.00138  -0.00131   2.91686
   R18        2.07372  -0.00018   0.00000  -0.00027  -0.00027   2.07345
   R19        2.07659   0.00008   0.00000   0.00012   0.00009   2.07668
   R20        2.07490  -0.00010   0.00000  -0.00015  -0.00005   2.07485
   R21        2.93113  -0.00192   0.00000  -0.00522  -0.00479   2.92634
   R22        2.07606   0.00000   0.00000   0.00001   0.00001   2.07607
   R23        2.07338   0.00000   0.00000   0.00000   0.00000   2.07338
   R24        2.87170  -0.00084   0.00000  -0.00305  -0.00278   2.86892
   R25        2.06922   0.00002   0.00000   0.00003   0.00003   2.06925
   R26        2.07529   0.00008   0.00000   0.00012   0.00011   2.07540
   R27        2.38316   0.00092   0.00000   0.00066   0.00060   2.38376
   R28        2.56313  -0.00091   0.00000  -0.00170  -0.00157   2.56156
   R29        2.13204  -0.00043   0.00000  -0.00213  -0.00193   2.13011
   R30        2.91887   0.00061   0.00000   0.00173   0.00161   2.92048
   R31        2.07162   0.00018   0.00000   0.00028   0.00030   2.07193
   R32        2.07045  -0.00015   0.00000  -0.00022  -0.00027   2.07018
   R33        2.07381   0.00003   0.00000   0.00004   0.00002   2.07383
   R34        2.84785   0.00107   0.00000   0.00359   0.00330   2.85115
   R35        2.07919  -0.00007   0.00000  -0.00010  -0.00009   2.07910
   R36        2.08006  -0.00020   0.00000  -0.00030  -0.00027   2.07979
   R37        2.61918   0.00124   0.00000   0.00316   0.00288   2.62206
   R38        2.65719  -0.00450   0.00000  -0.00542  -0.00488   2.65232
   R39        2.65533  -0.00063   0.00000   0.00079   0.00078   2.65611
   R40        2.03538  -0.00052   0.00000  -0.00074  -0.00066   2.03472
   R41        2.59539   0.00101   0.00000   0.00050   0.00045   2.59584
   R42        1.91295   0.00032   0.00000   0.00038   0.00034   1.91329
   R43        2.53351  -0.00241   0.00000  -0.00265  -0.00238   2.53113
   R44        2.03983  -0.00192   0.00000  -0.00274  -0.00246   2.03737
   R45        3.92376   0.01125   0.00000   0.03911   0.03527   3.95903
   R46        2.91560  -0.00038   0.00000  -0.00262  -0.00243   2.91317
   R47        2.07277   0.00006   0.00000   0.00009   0.00006   2.07283
   R48        2.07249   0.00020   0.00000   0.00030   0.00030   2.07279
   R49        2.07029   0.00006   0.00000   0.00010   0.00011   2.07040
   R50        2.84350  -0.00098   0.00000  -0.00230  -0.00210   2.84141
   R51        2.07907   0.00002   0.00000   0.00003   0.00003   2.07910
   R52        2.07915   0.00005   0.00000   0.00008   0.00007   2.07922
   R53        2.62001  -0.00122   0.00000  -0.00005  -0.00004   2.61998
   R54        2.65557  -0.00241   0.00000  -0.00358  -0.00324   2.65234
   R55        2.64697  -0.00181   0.00000  -0.00195  -0.00176   2.64520
   R56        2.03451  -0.00246   0.00000  -0.00348  -0.00313   2.03138
   R57        2.59493   0.00167   0.00000   0.00067   0.00059   2.59552
   R58        1.91300  -0.00012   0.00000  -0.00014  -0.00012   1.91288
   R59        2.52765  -0.00313   0.00000  -0.00308  -0.00277   2.52488
   R60        2.03486   0.00013   0.00000   0.00019   0.00017   2.03503
   R61        3.78728   0.01070   0.00000   0.03112   0.02799   3.81527
   R62        1.85483  -0.00051   0.00000  -0.00054  -0.00049   1.85435
   R63        2.47351   0.00178   0.00000   0.00254   0.00227   2.47577
   R64        3.62744   0.01385   0.00000   0.03358   0.03023   3.65767
   R65        2.38230   0.01365   0.00000   0.01026   0.00945   2.39175
   R66        2.60133   0.01679   0.00000   0.01886   0.01658   2.61791
   R67        2.87365   0.00075   0.00000   0.00123   0.00111   2.87476
   R68        4.36527   0.02587   0.00000   0.10941   0.09914   4.46440
   R69        2.76209   0.00115   0.00000   0.00181   0.00077   2.76286
   R70        1.91377   0.00105   0.00000   0.00123   0.00111   1.91488
   R71        2.90118   0.00661   0.00000   0.01078   0.00942   2.91060
   R72        2.07016  -0.00857   0.00000  -0.01279  -0.01151   2.05864
   R73        2.07251   0.00096   0.00000   0.00144   0.00130   2.07381
   R74        2.41316   0.01229   0.00000   0.00889   0.00829   2.42145
   R75        2.55361   0.00030   0.00000   0.00030   0.00027   2.55388
   R76        3.98283   0.03606   0.00000   0.11901   0.10712   4.08995
   R77        1.91764  -0.00062   0.00000  -0.00073  -0.00066   1.91698
   R78        2.78609  -0.00152   0.00000  -0.00221  -0.00199   2.78410
   R79        2.07027   0.00023   0.00000   0.00034   0.00030   2.07058
   R80        2.06268  -0.00001   0.00000  -0.00002  -0.00002   2.06266
   R81        2.07058  -0.00079   0.00000  -0.00117  -0.00106   2.06953
   R82        2.07165   0.00013   0.00000   0.00019   0.00017   2.07182
   R83        2.06912   0.00137   0.00000   0.00204   0.00184   2.07096
   R84        2.06968  -0.00110   0.00000  -0.00164  -0.00148   2.06820
    A1        1.92440   0.00013   0.00000   0.00040   0.00038   1.92477
    A2        1.93308  -0.00009   0.00000  -0.00025  -0.00029   1.93279
    A3        1.95053  -0.00015   0.00000  -0.00043  -0.00043   1.95010
    A4        1.88908   0.00004   0.00000   0.00019   0.00022   1.88930
    A5        1.87805   0.00002   0.00000   0.00009   0.00015   1.87820
    A6        1.88662   0.00005   0.00000   0.00003   0.00000   1.88662
    A7        1.98202   0.00524   0.00000   0.01134   0.01042   1.99244
    A8        1.90723  -0.00162   0.00000  -0.00290  -0.00266   1.90457
    A9        1.90842  -0.00149   0.00000  -0.00348  -0.00322   1.90520
   A10        1.88388  -0.00154   0.00000  -0.00280  -0.00258   1.88130
   A11        1.92116  -0.00156   0.00000  -0.00283  -0.00261   1.91856
   A12        1.85679   0.00069   0.00000  -0.00002  -0.00001   1.85678
   A13        2.30776  -0.00056   0.00000   0.00101   0.00093   2.30869
   A14        2.14463   0.00205   0.00000   0.00177   0.00161   2.14624
   A15        1.83055  -0.00148   0.00000  -0.00271  -0.00248   1.82807
   A16        1.91790   0.00298   0.00000   0.00510   0.00463   1.92253
   A17        2.24090  -0.00146   0.00000  -0.00249  -0.00226   2.23864
   A18        2.12437  -0.00151   0.00000  -0.00262  -0.00238   2.12199
   A19        1.89561  -0.00072   0.00000  -0.00114  -0.00100   1.89460
   A20        2.19132   0.00018   0.00000   0.00009   0.00007   2.19140
   A21        2.19625   0.00054   0.00000   0.00105   0.00093   2.19718
   A22        1.92297   0.00153   0.00000   0.00395   0.00357   1.92655
   A23        2.16157  -0.00074   0.00000  -0.00190  -0.00172   2.15985
   A24        2.19865  -0.00079   0.00000  -0.00205  -0.00186   2.19678
   A25        1.85773  -0.00230   0.00000  -0.00519  -0.00471   1.85302
   A26        2.23148  -0.00141   0.00000   0.00163   0.00150   2.23298
   A27        2.18871   0.00374   0.00000   0.00354   0.00319   2.19190
   A28        1.93997   0.00026   0.00000   0.00074   0.00071   1.94067
   A29        1.93544   0.00000   0.00000   0.00001   0.00005   1.93549
   A30        1.93094  -0.00009   0.00000  -0.00031  -0.00031   1.93063
   A31        1.88943  -0.00006   0.00000  -0.00002   0.00002   1.88945
   A32        1.88300  -0.00012   0.00000  -0.00036  -0.00036   1.88264
   A33        1.88306   0.00000   0.00000  -0.00009  -0.00013   1.88292
   A34        1.97200  -0.00376   0.00000  -0.01300  -0.01188   1.96012
   A35        1.91437   0.00116   0.00000   0.00457   0.00418   1.91854
   A36        1.91280   0.00109   0.00000   0.00249   0.00229   1.91509
   A37        1.89444   0.00103   0.00000   0.00331   0.00303   1.89747
   A38        1.89466   0.00119   0.00000   0.00345   0.00315   1.89781
   A39        1.87283  -0.00058   0.00000  -0.00023  -0.00025   1.87259
   A40        1.93042  -0.00173   0.00000  -0.01035  -0.00942   1.92099
   A41        1.93805  -0.00043   0.00000  -0.00232  -0.00210   1.93595
   A42        1.90519   0.00132   0.00000   0.00719   0.00654   1.91173
   A43        1.90535   0.00069   0.00000   0.00121   0.00109   1.90643
   A44        1.89229   0.00046   0.00000   0.00466   0.00424   1.89653
   A45        1.89156  -0.00025   0.00000  -0.00001  -0.00003   1.89153
   A46        2.14144   0.00117   0.00000   0.00264   0.00241   2.14384
   A47        2.01097  -0.00126   0.00000  -0.00356  -0.00327   2.00770
   A48        2.12974   0.00009   0.00000   0.00065   0.00061   2.13035
   A49        1.91108  -0.00064   0.00000  -0.00517  -0.00460   1.90648
   A50        1.93724   0.00023   0.00000   0.00066   0.00055   1.93779
   A51        1.92171   0.00001   0.00000  -0.00004  -0.00002   1.92169
   A52        1.94225   0.00006   0.00000   0.00019   0.00016   1.94242
   A53        1.88850  -0.00015   0.00000  -0.00044  -0.00039   1.88811
   A54        1.89203  -0.00008   0.00000  -0.00008  -0.00010   1.89193
   A55        1.88029  -0.00009   0.00000  -0.00034  -0.00025   1.88004
   A56        1.97819   0.00132   0.00000   0.00792   0.00728   1.98547
   A57        1.90050   0.00062   0.00000   0.00020   0.00016   1.90065
   A58        1.90704  -0.00143   0.00000  -0.00445  -0.00408   1.90296
   A59        1.90218  -0.00031   0.00000  -0.00107  -0.00102   1.90116
   A60        1.91469  -0.00037   0.00000  -0.00275  -0.00251   1.91218
   A61        1.85730   0.00011   0.00000  -0.00031  -0.00026   1.85704
   A62        2.31752   0.00100   0.00000   0.00634   0.00581   2.32332
   A63        2.13869   0.00050   0.00000  -0.00302  -0.00278   2.13591
   A64        1.82680  -0.00148   0.00000  -0.00326  -0.00297   1.82383
   A65        1.91239   0.00431   0.00000   0.00849   0.00765   1.92005
   A66        2.24859  -0.00327   0.00000  -0.00721  -0.00650   2.24209
   A67        2.12158  -0.00100   0.00000  -0.00120  -0.00108   2.12049
   A68        1.90719  -0.00186   0.00000  -0.00352  -0.00314   1.90405
   A69        2.18824   0.00047   0.00000   0.00060   0.00052   2.18876
   A70        2.18710   0.00146   0.00000   0.00318   0.00284   2.18994
   A71        1.90675   0.00539   0.00000   0.01124   0.01014   1.91689
   A72        2.19729  -0.00619   0.00000  -0.01474  -0.01330   2.18399
   A73        2.17767   0.00091   0.00000   0.00410   0.00366   2.18133
   A74        1.87159  -0.00635   0.00000  -0.01293  -0.01166   1.85993
   A75        2.18181   0.00261   0.00000   0.00835   0.00759   2.18941
   A76        2.20289   0.00413   0.00000   0.00590   0.00525   2.20814
   A77        1.94204  -0.00033   0.00000  -0.00088  -0.00076   1.94128
   A78        1.94118  -0.00008   0.00000  -0.00020  -0.00018   1.94101
   A79        1.92474   0.00012   0.00000   0.00032   0.00030   1.92504
   A80        1.89045   0.00022   0.00000   0.00057   0.00050   1.89095
   A81        1.87759   0.00010   0.00000   0.00026   0.00023   1.87782
   A82        1.88566  -0.00001   0.00000  -0.00002  -0.00006   1.88560
   A83        1.96321  -0.00253   0.00000  -0.00575  -0.00520   1.95800
   A84        1.90759   0.00150   0.00000   0.00410   0.00373   1.91132
   A85        1.90601  -0.00023   0.00000  -0.00178  -0.00162   1.90439
   A86        1.91145   0.00082   0.00000   0.00256   0.00232   1.91377
   A87        1.91580   0.00091   0.00000   0.00124   0.00112   1.91691
   A88        1.85673  -0.00034   0.00000  -0.00006  -0.00006   1.85667
   A89        2.30736  -0.00276   0.00000  -0.00301  -0.00272   2.30465
   A90        2.14750   0.00307   0.00000   0.00249   0.00224   2.14974
   A91        1.82830  -0.00031   0.00000   0.00051   0.00046   1.82877
   A92        1.91112   0.00222   0.00000   0.00285   0.00252   1.91364
   A93        2.25457  -0.00327   0.00000  -0.00716  -0.00648   2.24809
   A94        2.11743   0.00102   0.00000   0.00413   0.00369   2.12112
   A95        1.90279  -0.00186   0.00000  -0.00397  -0.00359   1.89919
   A96        2.18992   0.00070   0.00000   0.00140   0.00127   2.19119
   A97        2.19042   0.00117   0.00000   0.00263   0.00237   2.19279
   A98        1.90911   0.00235   0.00000   0.00585   0.00527   1.91438
   A99        2.19929  -0.00192   0.00000  -0.00489  -0.00440   2.19489
   A100       2.17476  -0.00042   0.00000  -0.00095  -0.00085   2.17390
   A101       1.87344  -0.00239   0.00000  -0.00518  -0.00467   1.86877
   A102       2.22847   0.00728   0.00000   0.02177   0.01965   2.24811
   A103       2.17926  -0.00483   0.00000  -0.01621  -0.01465   2.16461
   A104       1.77229  -0.00671   0.00000  -0.01863  -0.01675   1.75554
   A105       2.00653  -0.00149   0.00000  -0.00532  -0.00482   2.00170
   A106       2.28724   0.00906   0.00000   0.02311   0.02096   2.30821
   A107       2.13023  -0.00096   0.00000   0.01613   0.01331   2.14353
   A108       2.12706  -0.00429   0.00000  -0.01689  -0.01500   2.11206
   A109       2.02576   0.00541   0.00000   0.00152   0.00155   2.02731
   A110       2.27378   0.01893   0.00000   0.05694   0.05162   2.32540
   A111       2.14395   0.00741   0.00000   0.01217   0.00915   2.15310
   A112       2.07132  -0.00448   0.00000  -0.00821  -0.00649   2.06483
   A113       2.06788  -0.00290   0.00000  -0.00391  -0.00263   2.06525
   A114       1.97909   0.00997   0.00000   0.03451   0.03075   2.00984
   A115       1.89284   0.00086   0.00000  -0.00667  -0.00616   1.88668
   A116       1.91199  -0.00669   0.00000  -0.01113  -0.00995   1.90204
   A117       1.84022  -0.01241   0.00000  -0.03224  -0.02898   1.81124
   A118       1.94019   0.00634   0.00000   0.01305   0.01181   1.95201
   A119       1.89613   0.00149   0.00000   0.00027   0.00023   1.89636
   A120       2.10697  -0.00690   0.00000   0.00726   0.00638   2.11335
   A121       2.03201   0.00537   0.00000   0.00017   0.00016   2.03217
   A122       2.14371   0.00155   0.00000  -0.00693  -0.00620   2.13751
   A123       1.97754   0.03560   0.00000   0.10416   0.09360   2.07115
   A124       2.06422  -0.00047   0.00000  -0.00095  -0.00085   2.06337
   A125       2.16250   0.00062   0.00000   0.00138   0.00124   2.16373
   A126       2.04462  -0.00007   0.00000   0.00009   0.00008   2.04470
   A127       1.92108   0.00036   0.00000   0.00098   0.00089   1.92197
   A128       1.89088  -0.00010   0.00000  -0.00025  -0.00022   1.89065
   A129       1.91361  -0.00130   0.00000  -0.00349  -0.00314   1.91047
   A130       1.91058  -0.00002   0.00000   0.00007   0.00006   1.91064
   A131       1.92230   0.00045   0.00000   0.00116   0.00104   1.92334
   A132       1.90503   0.00061   0.00000   0.00152   0.00137   1.90640
   A133       1.90338  -0.00274   0.00000  -0.00847  -0.00764   1.89574
   A134       1.90496   0.00493   0.00000   0.01430   0.01288   1.91784
   A135       1.97893  -0.00226   0.00000  -0.00601  -0.00544   1.97349
   A136       1.87319  -0.00091   0.00000  -0.00227  -0.00202   1.87116
   A137       1.89563   0.00084   0.00000  -0.00012  -0.00015   1.89547
   A138       1.90487   0.00016   0.00000   0.00261   0.00235   1.90721
   A139       1.89752  -0.00827   0.00000  -0.02562  -0.02327   1.87425
   A140       1.61307  -0.00924   0.00000  -0.03037  -0.02704   1.58603
   A141       1.70427  -0.00379   0.00000  -0.02175  -0.02067   1.68359
   A142       2.76348   0.00246   0.00000   0.00978   0.00839   2.77187
   A143       1.42645   0.01551   0.00000   0.04400   0.04020   1.46665
   A144       1.66645   0.00256   0.00000  -0.00351  -0.00380   1.66265
   A145       1.55294  -0.01089   0.00000  -0.03116  -0.02808   1.52486
   A146       1.45609   0.00627   0.00000   0.01473   0.01371   1.46981
   A147       1.18825   0.01142   0.00000   0.03921   0.03456   1.22281
   A148       1.64447  -0.01470   0.00000  -0.05045  -0.04455   1.59992
   A149       1.75418   0.00463   0.00000   0.02481   0.02316   1.77733
   A150       1.38406   0.02441   0.00000   0.09236   0.08406   1.46812
   A151       1.57247  -0.01829   0.00000  -0.05412  -0.04899   1.52348
   A152       3.09906   0.00744   0.00000   0.05239   0.04737   3.14643
   A153       3.32397   0.00724   0.00000   0.01838   0.01693   3.34090
   A154       3.31734  -0.01304   0.00000  -0.05212  -0.04772   3.26962
   A155       3.34330   0.00274   0.00000   0.02453   0.02198   3.36527
   A156       2.95772   0.01420   0.00000   0.06156   0.05511   3.01283
   A157       3.28359  -0.01526   0.00000  -0.06064  -0.05388   3.22971
    D1        3.12246  -0.00005   0.00000   0.00009   0.00007   3.12254
    D2        1.01826  -0.00042   0.00000  -0.00180  -0.00166   1.01659
    D3       -1.00761   0.00051   0.00000   0.00181   0.00163  -1.00598
    D4        1.03195  -0.00013   0.00000  -0.00025  -0.00025   1.03170
    D5       -1.07226  -0.00049   0.00000  -0.00214  -0.00199  -1.07425
    D6       -3.09812   0.00043   0.00000   0.00147   0.00130  -3.09682
    D7       -1.07276  -0.00003   0.00000   0.00019   0.00024  -1.07252
    D8        3.10622  -0.00040   0.00000  -0.00170  -0.00150   3.10472
    D9        1.08035   0.00053   0.00000   0.00191   0.00179   1.08215
   D10       -1.94932  -0.00009   0.00000  -0.00237  -0.00217  -1.95149
   D11        1.16496   0.00059   0.00000   0.00141   0.00126   1.16622
   D12        0.16801   0.00015   0.00000  -0.00071  -0.00065   0.16736
   D13       -3.00089   0.00083   0.00000   0.00307   0.00278  -2.99811
   D14        2.18774  -0.00073   0.00000  -0.00383  -0.00348   2.18426
   D15       -0.98116  -0.00005   0.00000  -0.00005  -0.00005  -0.98121
   D16        3.11446   0.00113   0.00000   0.00459   0.00417   3.11863
   D17       -0.03213   0.00049   0.00000   0.00324   0.00293  -0.02920
   D18       -0.00341   0.00049   0.00000   0.00126   0.00116  -0.00225
   D19        3.13320  -0.00014   0.00000  -0.00009  -0.00009   3.13311
   D20       -3.11976  -0.00075   0.00000  -0.00275  -0.00251  -3.12227
   D21        0.02425  -0.00031   0.00000  -0.00134  -0.00122   0.02302
   D22        0.00090  -0.00023   0.00000   0.00018   0.00015   0.00105
   D23       -3.13827   0.00021   0.00000   0.00159   0.00143  -3.13684
   D24        0.00469  -0.00058   0.00000  -0.00227  -0.00207   0.00262
   D25       -3.03053  -0.00107   0.00000  -0.00222  -0.00204  -3.03257
   D26       -3.13231   0.00001   0.00000  -0.00102  -0.00091  -3.13322
   D27        0.11566  -0.00048   0.00000  -0.00098  -0.00088   0.11477
   D28        0.00204  -0.00013   0.00000  -0.00163  -0.00147   0.00057
   D29       -3.13921   0.00048   0.00000   0.00189   0.00172  -3.13749
   D30        3.14121  -0.00057   0.00000  -0.00305  -0.00277   3.13844
   D31       -0.00004   0.00003   0.00000   0.00047   0.00042   0.00038
   D32       -0.00407   0.00043   0.00000   0.00237   0.00215  -0.00192
   D33        3.03449   0.00052   0.00000   0.00220   0.00201   3.03650
   D34        3.13717  -0.00019   0.00000  -0.00125  -0.00112   3.13605
   D35       -0.10745  -0.00011   0.00000  -0.00142  -0.00127  -0.10872
   D36        1.65683   0.00040   0.00000   0.00679   0.00616   1.66298
   D37       -2.94004  -0.00077   0.00000  -0.00954  -0.00830  -2.94833
   D38        0.05955   0.01449   0.00000   0.05111   0.04559   0.10514
   D39       -2.50196  -0.00006   0.00000  -0.00610  -0.00572  -2.50768
   D40       -1.30089  -0.01381   0.00000  -0.05478  -0.04895  -1.34984
   D41       -1.35951   0.00024   0.00000   0.00735   0.00665  -1.35285
   D42        0.32681  -0.00092   0.00000  -0.00897  -0.00780   0.31901
   D43       -2.95678   0.01434   0.00000   0.05167   0.04609  -2.91069
   D44        0.76489  -0.00022   0.00000  -0.00553  -0.00522   0.75967
   D45        1.96596  -0.01396   0.00000  -0.05421  -0.04845   1.91750
   D46        1.08739   0.00011   0.00000  -0.00017  -0.00011   1.08727
   D47       -3.07971  -0.00029   0.00000  -0.00147  -0.00131  -3.08102
   D48       -1.02787   0.00033   0.00000   0.00240   0.00223  -1.02564
   D49       -1.01538   0.00000   0.00000  -0.00066  -0.00064  -1.01602
   D50        1.10070  -0.00039   0.00000  -0.00196  -0.00183   1.09887
   D51       -3.13064   0.00023   0.00000   0.00192   0.00170  -3.12894
   D52       -3.10415   0.00007   0.00000  -0.00034  -0.00030  -3.10445
   D53       -0.98806  -0.00033   0.00000  -0.00164  -0.00149  -0.98956
   D54        1.06378   0.00030   0.00000   0.00223   0.00204   1.06582
   D55       -1.04635   0.00026   0.00000   0.00566   0.00511  -1.04124
   D56        1.07187  -0.00034   0.00000  -0.00140  -0.00126   1.07061
   D57       -3.12695  -0.00007   0.00000   0.00174   0.00158  -3.12537
   D58        3.10951   0.00054   0.00000   0.00608   0.00549   3.11500
   D59       -1.05546  -0.00006   0.00000  -0.00098  -0.00087  -1.05633
   D60        1.02892   0.00020   0.00000   0.00216   0.00197   1.03088
   D61        1.07914   0.00002   0.00000   0.00271   0.00243   1.08157
   D62       -3.08583  -0.00058   0.00000  -0.00436  -0.00394  -3.08977
   D63       -1.00145  -0.00032   0.00000  -0.00122  -0.00110  -1.00256
   D64       -0.97801  -0.00159   0.00000  -0.01021  -0.00922  -0.98724
   D65        2.11542  -0.00152   0.00000  -0.01640  -0.01481   2.10062
   D66       -3.11546  -0.00038   0.00000  -0.00138  -0.00123  -3.11669
   D67       -0.02202  -0.00031   0.00000  -0.00757  -0.00682  -0.02884
   D68        1.11036  -0.00072   0.00000  -0.00469  -0.00424   1.10612
   D69       -2.07939  -0.00066   0.00000  -0.01088  -0.00983  -2.08921
   D70       -2.97917  -0.00074   0.00000   0.00537   0.00479  -2.97439
   D71        0.11462  -0.00064   0.00000  -0.00071  -0.00070   0.11393
   D72       -0.07885   0.00093   0.00000   0.00422   0.00370  -0.07515
   D73        2.25922  -0.00005   0.00000   0.00109   0.00111   2.26033
   D74       -1.03990  -0.00057   0.00000  -0.00213  -0.00191  -1.04182
   D75        1.08031   0.00035   0.00000   0.00191   0.00177   1.08208
   D76        3.10227   0.00004   0.00000  -0.00079  -0.00069   3.10158
   D77       -3.13061  -0.00054   0.00000  -0.00198  -0.00177  -3.13238
   D78       -1.01039   0.00038   0.00000   0.00207   0.00192  -1.00847
   D79        1.01157   0.00008   0.00000  -0.00063  -0.00055   1.01102
   D80        1.06892  -0.00047   0.00000  -0.00164  -0.00155   1.06737
   D81       -3.09405   0.00045   0.00000   0.00240   0.00213  -3.09192
   D82       -1.07210   0.00015   0.00000  -0.00030  -0.00033  -1.07242
   D83       -0.20461   0.00132   0.00000   0.00380   0.00347  -0.20114
   D84        2.91353   0.00235   0.00000   0.00816   0.00740   2.92093
   D85       -2.32388  -0.00013   0.00000  -0.00097  -0.00088  -2.32476
   D86        0.79426   0.00090   0.00000   0.00339   0.00305   0.79731
   D87        1.93217   0.00012   0.00000   0.00154   0.00141   1.93357
   D88       -1.23288   0.00115   0.00000   0.00590   0.00534  -1.22754
   D89        3.11698   0.00242   0.00000   0.00956   0.00869   3.12567
   D90        0.01338   0.00113   0.00000   0.00717   0.00647   0.01985
   D91       -0.00418   0.00151   0.00000   0.00578   0.00528   0.00110
   D92       -3.10778   0.00022   0.00000   0.00339   0.00306  -3.10472
   D93       -3.11553  -0.00223   0.00000  -0.00844  -0.00761  -3.12314
   D94       -0.01133  -0.00036   0.00000  -0.00072  -0.00067  -0.01200
   D95        0.00827  -0.00143   0.00000  -0.00501  -0.00454   0.00373
   D96        3.11247   0.00044   0.00000   0.00270   0.00241   3.11488
   D97       -0.00143  -0.00108   0.00000  -0.00457  -0.00416  -0.00559
   D98       -2.90815  -0.00316   0.00000  -0.01061  -0.00961  -2.91776
   D99        3.10543   0.00002   0.00000  -0.00256  -0.00228   3.10315
   D100       0.19871  -0.00205   0.00000  -0.00860  -0.00773   0.19098
   D101      -0.00956   0.00077   0.00000   0.00228   0.00206  -0.00749
   D102       3.07585   0.00289   0.00000   0.01420   0.01274   3.08858
   D103      -3.11379  -0.00107   0.00000  -0.00536  -0.00482  -3.11861
   D104      -0.02839   0.00104   0.00000   0.00656   0.00585  -0.02253
   D105       0.00670   0.00017   0.00000   0.00134   0.00123   0.00792
   D106       2.90978   0.00199   0.00000   0.00785   0.00711   2.91689
   D107      -3.07948  -0.00163   0.00000  -0.00966  -0.00876  -3.08824
   D108      -0.17640   0.00019   0.00000  -0.00315  -0.00287  -0.17927
   D109       0.45281  -0.00034   0.00000  -0.00870  -0.00769   0.44512
   D110      -1.19541   0.00961   0.00000   0.02793   0.02484  -1.17057
   D111       2.15849  -0.00828   0.00000  -0.04297  -0.03872   2.11978
   D112      -2.36716  -0.00255   0.00000  -0.01481  -0.01285  -2.38002
   D113      -2.40968  -0.00139   0.00000  -0.01355  -0.01213  -2.42182
   D114       2.22529   0.00856   0.00000   0.02308   0.02040   2.24569
   D115      -0.70400  -0.00933   0.00000  -0.04782  -0.04316  -0.74715
   D116       1.05353  -0.00360   0.00000  -0.01966  -0.01729   1.03624
   D117      -1.06350   0.00038   0.00000   0.00204   0.00185  -1.06166
   D118       3.09262  -0.00002   0.00000  -0.00027  -0.00024   3.09238
   D119       1.06798  -0.00032   0.00000  -0.00149  -0.00134   1.06664
   D120       1.04586   0.00038   0.00000   0.00202   0.00185   1.04771
   D121      -1.08120  -0.00003   0.00000  -0.00029  -0.00024  -1.08144
   D122      -3.10584  -0.00033   0.00000  -0.00151  -0.00134  -3.10718
   D123       3.13755   0.00039   0.00000   0.00207   0.00185   3.13940
   D124       1.01049  -0.00002   0.00000  -0.00023  -0.00024   1.01025
   D125      -1.01415  -0.00031   0.00000  -0.00145  -0.00134  -1.01549
   D126       0.28390  -0.00127   0.00000  -0.00630  -0.00572   0.27819
   D127      -2.86418  -0.00188   0.00000  -0.01029  -0.00931  -2.87349
   D128       2.40877  -0.00049   0.00000  -0.00314  -0.00283   2.40594
   D129      -0.73932  -0.00110   0.00000  -0.00712  -0.00643  -0.74574
   D130      -1.84203   0.00010   0.00000  -0.00101  -0.00092  -1.84295
   D131       1.29307  -0.00052   0.00000  -0.00500  -0.00451   1.28856
   D132       3.14104  -0.00232   0.00000  -0.01489  -0.01345   3.12759
   D133       0.01158   0.00036   0.00000   0.00259   0.00229   0.01387
   D134       0.00508  -0.00180   0.00000  -0.01144  -0.01035  -0.00527
   D135      -3.12438   0.00088   0.00000   0.00604   0.00539  -3.11899
   D136       3.14113   0.00178   0.00000   0.01098   0.00989  -3.13216
   D137       0.01026   0.00070   0.00000   0.00453   0.00409   0.01435
   D138      -0.00544   0.00129   0.00000   0.00791   0.00712   0.00168
   D139      -3.13631   0.00022   0.00000   0.00146   0.00132  -3.13499
   D140      -0.00291   0.00170   0.00000   0.01101   0.00993   0.00702
   D141       3.07242   0.00241   0.00000   0.01635   0.01483   3.08725
   D142       3.12768  -0.00077   0.00000  -0.00494  -0.00454   3.12314
   D143      -0.08018  -0.00006   0.00000   0.00039   0.00036  -0.07982
   D144       0.00387  -0.00028   0.00000  -0.00134  -0.00120   0.00267
   D145      -3.13065  -0.00072   0.00000  -0.00430  -0.00386  -3.13451
   D146       3.13473   0.00080   0.00000   0.00510   0.00461   3.13934
   D147       0.00021   0.00036   0.00000   0.00215   0.00194   0.00215
   D148      -0.00062  -0.00086   0.00000  -0.00581  -0.00525  -0.00587
   D149      -3.07830  -0.00212   0.00000  -0.01276  -0.01147  -3.08977
   D150       3.13403  -0.00043   0.00000  -0.00293  -0.00265   3.13138
   D151       0.05634  -0.00169   0.00000  -0.00988  -0.00887   0.04748
   D152      -1.42051   0.00330   0.00000   0.00038   0.00063  -1.41989
   D153       0.48316  -0.00591   0.00000  -0.02923  -0.02596   0.45720
   D154       1.89069   0.00171   0.00000  -0.00527  -0.00428   1.88641
   D155      -2.84959  -0.01115   0.00000  -0.04005  -0.03734  -2.88693
   D156       1.64397   0.00433   0.00000   0.00735   0.00694   1.65092
   D157      -2.73554  -0.00488   0.00000  -0.02226  -0.01965  -2.75518
   D158      -1.32801   0.00274   0.00000   0.00169   0.00203  -1.32597
   D159       0.21490  -0.01012   0.00000  -0.03309  -0.03102   0.18388
   D160       1.92546  -0.01133   0.00000  -0.04228  -0.03723   1.88823
   D161       0.02737  -0.00140   0.00000  -0.01161  -0.01028   0.01709
   D162      -1.42340  -0.00554   0.00000  -0.01971  -0.01731  -1.44071
   D163      -2.96088   0.00963   0.00000   0.02346   0.01961  -2.94128
   D164      -0.41815  -0.00901   0.00000  -0.03074  -0.02689  -0.44504
   D165      -2.31623   0.00092   0.00000  -0.00008   0.00006  -2.31617
   D166       2.51618  -0.00322   0.00000  -0.00818  -0.00697   2.50921
   D167       0.97870   0.01195   0.00000   0.03500   0.02994   1.00864
   D168      -0.18091  -0.01422   0.00000  -0.03759  -0.03413  -0.21504
   D169       2.94171  -0.00366   0.00000   0.01290   0.01139   2.95311
   D170       0.74875   0.00283   0.00000   0.01542   0.01400   0.76274
   D171      -2.40198   0.00700   0.00000   0.02137   0.01955  -2.38242
   D172      -2.37491  -0.00706   0.00000  -0.03211  -0.02930  -2.40421
   D173       0.75755  -0.00289   0.00000  -0.02615  -0.02374   0.73381
   D174      -1.14096  -0.00627   0.00000  -0.03113  -0.02786  -1.16882
   D175       0.90046  -0.00614   0.00000  -0.03058  -0.02740   0.87305
   D176       3.02782  -0.00389   0.00000  -0.02093  -0.01873   3.00910
   D177       1.98273   0.00363   0.00000   0.01667   0.01491   1.99764
   D178      -2.25904   0.00377   0.00000   0.01722   0.01536  -2.24367
   D179      -0.13167   0.00602   0.00000   0.02687   0.02404  -0.10763
   D180       1.76608  -0.01195   0.00000  -0.07006  -0.06323   1.70285
   D181      -2.32132  -0.01523   0.00000  -0.09078  -0.08209  -2.40341
   D182       2.24052  -0.01333   0.00000  -0.07373  -0.06678   2.17374
   D183      -0.79018  -0.02576   0.00000  -0.12294  -0.11087  -0.90105
   D184       0.59097  -0.00452   0.00000  -0.03999  -0.03624   0.55473
   D185      -1.69338   0.01804   0.00000   0.06721   0.06106  -1.63232
   D186       0.34427   0.00911   0.00000   0.04329   0.03899   0.38326
   D187       2.41121   0.00758   0.00000   0.03336   0.03015   2.44135
   D188       1.45732   0.01388   0.00000   0.06128   0.05553   1.51285
   D189      -2.78821   0.00495   0.00000   0.03737   0.03346  -2.75476
   D190      -0.72127   0.00342   0.00000   0.02744   0.02461  -0.69666
   D191       0.80190  -0.00026   0.00000  -0.01771  -0.01688   0.78501
   D192      -2.37283   0.00065   0.00000  -0.00125  -0.00230  -2.37513
   D193      -1.26639   0.00119   0.00000  -0.00781  -0.00701  -1.27339
   D194       1.84208   0.00210   0.00000   0.00865   0.00757   1.84965
   D195       2.96520   0.00338   0.00000   0.00389   0.00360   2.96880
   D196      -0.20952   0.00428   0.00000   0.02035   0.01818  -0.19134
   D197       0.84671  -0.00120   0.00000  -0.00314  -0.00491   0.84180
   D198      -2.25957  -0.00222   0.00000  -0.02084  -0.02053  -2.28010
   D199      -0.00940  -0.00136   0.00000  -0.01455  -0.01292  -0.02232
   D200      -2.98121  -0.00192   0.00000  -0.01826  -0.01625  -2.99746
   D201       3.09830  -0.00061   0.00000   0.00258   0.00214   3.10045
   D202       0.12649  -0.00117   0.00000  -0.00112  -0.00119   0.12530
   D203       2.18013   0.00746   0.00000   0.05427   0.04942   2.22955
   D204      -2.50016   0.00127   0.00000   0.03377   0.02959  -2.47056
   D205       0.44427   0.01909   0.00000   0.10275   0.08962   0.53389
   D206      -1.31287   0.01170   0.00000   0.07024   0.06309  -1.24978
   D207      -2.27862   0.00017   0.00000   0.00131   0.00118  -2.27744
   D208      -0.19008   0.00029   0.00000   0.00182   0.00163  -0.18845
   D209       1.88737   0.00021   0.00000   0.00149   0.00134   1.88872
   D210       1.03100  -0.00035   0.00000  -0.00226  -0.00204   1.02896
   D211       3.11953  -0.00022   0.00000  -0.00175  -0.00158   3.11795
   D212      -1.08620  -0.00030   0.00000  -0.00208  -0.00187  -1.08807
         Item               Value     Threshold  Converged?
 Maximum Force            0.036055     0.000450     NO 
 RMS     Force            0.005523     0.000300     NO 
 Maximum Displacement     0.926624     0.001800     NO 
 RMS     Displacement     0.161924     0.001200     NO 
 Predicted change in Energy=-3.756957D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.934520    3.296902   -3.003576
      2          6           0        3.493338    1.846024   -3.346838
      3          6           0        2.182773    1.437142   -2.726748
      4          6           0        1.864427    0.516482   -1.736608
      5          7           0        0.954776    2.013827   -3.086331
      6          6           0       -0.037971    1.441404   -2.323624
      7          7           0        0.480781    0.528106   -1.491491
      8          6           0        5.130538    1.428938    0.277076
      9          6           0        5.814232    0.586085    1.374649
     10          6           0        5.403141   -0.905584    1.311822
     11          6           0        3.900903   -1.039616    1.485453
     12          8           0        3.285231   -0.586311    2.488784
     13          8           0        3.253925   -1.627221    0.449320
     14          6           0       -0.513639    5.185667    2.260107
     15          6           0       -0.715985    4.138225    3.378292
     16          6           0       -0.772930    2.716534    2.876376
     17          6           0       -0.883828    2.161834    1.609389
     18          7           0       -0.690368    1.611477    3.737753
     19          6           0       -0.746523    0.457439    2.994797
     20          7           0       -0.870765    0.758995    1.695693
     21          6           0       -5.030638    3.400072   -1.346724
     22          6           0       -5.363139    1.967639   -1.809391
     23          6           0       -4.240304    1.006622   -1.532762
     24          6           0       -3.125602    1.092247   -0.712823
     25          7           0       -4.153774   -0.263758   -2.123201
     26          6           0       -3.025412   -0.892999   -1.657014
     27          7           0       -2.387214   -0.093951   -0.797123
     28          1           0        4.901467    3.520413   -3.469605
     29          1           0        4.037944    3.425005   -1.920287
     30          1           0        3.210890    4.038822   -3.367289
     31          1           0        4.260799    1.145909   -2.999497
     32          1           0        3.442245    1.733232   -4.440099
     33          1           0        2.527318   -0.143129   -1.200200
     34          1           0        0.824034    2.727980   -3.791030
     35          1           0       -1.080014    1.703174   -2.403203
     36          1           0        4.039688    1.424098    0.395053
     37          1           0        5.370474    1.039942   -0.722303
     38          1           0        5.469740    2.472172    0.323200
     39          1           0        6.906048    0.655400    1.274275
     40          1           0        5.551814    0.982632    2.363436
     41          1           0        5.697033   -1.352258    0.356242
     42          1           0        5.901012   -1.458050    2.119947
     43          1           0        0.422144    5.006256    1.717658
     44          1           0       -0.471804    6.192333    2.690200
     45          1           0       -1.341194    5.164409    1.539663
     46          1           0        0.106340    4.227950    4.103684
     47          1           0       -1.640996    4.372732    3.926591
     48          1           0       -0.940176    2.666498    0.659926
     49          1           0       -0.578355    1.658310    4.742917
     50          1           0       -0.658080   -0.541004    3.391853
     51          1           0       -4.848988    3.436118   -0.265579
     52          1           0       -4.141098    3.786248   -1.859286
     53          1           0       -5.866872    4.073569   -1.564618
     54          1           0       -5.589212    1.972444   -2.886114
     55          1           0       -6.278426    1.628385   -1.301689
     56          1           0       -2.824997    1.896817   -0.066415
     57          1           0       -4.812871   -0.650206   -2.787205
     58          1           0       -2.692862   -1.878095   -1.937527
     59          8           0        0.923443   -1.256226    1.000852
     60          1           0        1.107735   -0.840253    1.870284
     61          1           0        2.141639   -1.519457    0.596958
     62          6           0       -2.585477   -2.991020    1.315081
     63          8           0       -2.383967   -1.758618    1.108996
     64          7           0       -1.831740   -3.985818    0.713899
     65          6           0       -0.375748   -3.929592    0.593504
     66          6           0        0.149556   -3.334908   -0.726607
     67          8           0       -0.355506   -2.264335   -1.217232
     68          7           0        1.175315   -3.989087   -1.315077
     69          1           0        0.000559   -3.246143    1.353802
     70          1           0        0.036974   -4.928404    0.784154
     71          1           0       -2.314166   -4.795248    0.341230
     72          1           0        1.549243   -4.810469   -0.851870
     73          6           0        1.918714   -3.476870   -2.479361
     74          1           0        1.989391   -4.250863   -3.251697
     75          1           0        1.381445   -2.613991   -2.877083
     76          1           0        2.919971   -3.164478   -2.164338
     77          6           0       -3.710079   -3.459736    2.226017
     78          1           0       -3.479442   -3.153116    3.253050
     79          1           0       -4.647906   -2.968028    1.943691
     80          1           0       -3.851729   -4.544843    2.209087
     81         29           0       -0.629312   -0.555285    0.082155
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0965654      0.0751622      0.0659442
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5217.0526038782 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34174 LenP2D=  124420.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.43D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998701    0.033538   -0.007361    0.037648 Ang=   5.84 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1950.44284162     A.U. after   22 cycles
            NFock= 22  Conv=0.49D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7518,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34174 LenP2D=  124420.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000322002   -0.000062287    0.000250117
      3        6          -0.000426698   -0.000092048    0.000496092
      4        6           0.000891684    0.000684495   -0.000028742
      5        7          -0.000433137   -0.000729929   -0.000625863
      6        6          -0.000313308    0.000622619    0.000576524
      7        7          -0.003505746   -0.006616326    0.000175406
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000490147   -0.000508995   -0.000241073
     10        6          -0.000289998    0.001155884    0.000810603
     11        6           0.000735479    0.000844627   -0.003322101
     12        8           0.000513412    0.000336220    0.002385089
     13        8           0.000156245   -0.001370302   -0.000457819
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000121164    0.000162446   -0.000073720
     16        6          -0.000705639    0.000143906   -0.000277970
     17        6           0.000495915    0.002132800    0.001873371
     18        7           0.000180480    0.000483011    0.001371744
     19        6           0.000409927   -0.002078084   -0.004703918
     20        7          -0.003936046   -0.007721501    0.003572074
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000127013    0.000198372    0.000100782
     23        6           0.000232676    0.000012120   -0.000418092
     24        6           0.000891761    0.001675648   -0.000795540
     25        7           0.001371570    0.000076645    0.000177777
     26        6          -0.003410482    0.000511282    0.001311278
     27        7          -0.002364194   -0.010142817   -0.009533901
     28        1           0.000028298    0.000197264   -0.000149486
     29        1           0.000086035    0.000053252   -0.000033524
     30        1           0.000082933   -0.000019707   -0.000010109
     31        1          -0.000117231    0.000055309    0.000075208
     32        1          -0.000029916    0.000026340   -0.000135682
     33        1          -0.000204290   -0.000047880    0.000571734
     34        1           0.000048053    0.000142201   -0.000032166
     35        1          -0.000014568    0.000030957   -0.000444730
     36        1          -0.000271454   -0.000078604    0.000069953
     37        1           0.000041539    0.000103360   -0.000105209
     38        1           0.000002080   -0.000166078   -0.000061184
     39        1          -0.000015799   -0.000145446   -0.000176784
     40        1           0.000171052   -0.000055998   -0.000092850
     41        1           0.000269662    0.000081630    0.000164745
     42        1           0.000008694   -0.000138429    0.000182326
     43        1          -0.000135986   -0.000127718   -0.000063641
     44        1           0.000009588    0.000049475    0.000037313
     45        1           0.000045854   -0.000024950   -0.000053551
     46        1           0.000045060   -0.000107940    0.000033340
     47        1           0.000002910    0.000146674    0.000114046
     48        1          -0.001992265   -0.000379224    0.000382559
     49        1          -0.000142339    0.000003688   -0.000039503
     50        1           0.001925291   -0.001430812    0.002527404
     51        1           0.000091642    0.000126138   -0.000018429
     52        1           0.000008683   -0.000086653   -0.000081424
     53        1          -0.000077689   -0.000114734    0.000066241
     54        1          -0.000103829   -0.000243751    0.000057379
     55        1           0.000055444    0.000090528   -0.000089850
     56        1           0.001998635   -0.000079968   -0.000008775
     57        1          -0.000064666   -0.000039765    0.000178570
     58        1          -0.000144137   -0.000597286   -0.000996776
     59        8           0.002815464    0.002057944    0.001569799
     60        1          -0.003471740   -0.000683530   -0.001988994
     61        1          -0.000221732    0.001630786    0.000726907
     62        6           0.010921852   -0.009815538   -0.004225788
     63        8          -0.006042008    0.024847326    0.017808072
     64        7          -0.004130831    0.004428019   -0.002087320
     65        6          -0.001528613   -0.006123267   -0.007628526
     66        6           0.006328379   -0.004190172   -0.003894234
     67        8           0.001928686    0.013980679   -0.001076074
     68        7          -0.001771639    0.000929519   -0.000238597
     69        1          -0.003791600   -0.000932195    0.003145808
     70        1           0.000159605   -0.000674618   -0.001292446
     71        1           0.000535832    0.006660049    0.008000734
     72        1           0.000218840    0.000245941   -0.000067847
     73        6           0.000898925   -0.000175383    0.000869830
     74        1          -0.000515637   -0.000008229    0.000158243
     75        1          -0.000227078   -0.000085582    0.000285707
     76        1          -0.000818488   -0.000400262   -0.000792560
     77        6           0.006657142   -0.004260487   -0.006577918
     78        1          -0.000956768    0.000525030    0.000031824
     79        1           0.000242596   -0.000312739    0.001609404
     80        1          -0.001122955    0.000050337    0.000196777
     81       29           0.000808099   -0.004849250    0.000162176
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.024847326 RMS     0.003130227

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.012524574 RMS     0.001907855
 Search for a local minimum.
 Step number   2 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -2.12D-02 DEPred=-3.76D-02 R= 5.64D-01
 TightC=F SS=  1.41D+00  RLast= 4.00D-01 DXNew= 5.0454D-01 1.1992D+00
 Trust test= 5.64D-01 RLast= 4.00D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00253   0.00334   0.00493   0.00544   0.00708
     Eigenvalues ---    0.00708   0.00722   0.00770   0.00788   0.01041
     Eigenvalues ---    0.01069   0.01174   0.01284   0.01288   0.01373
     Eigenvalues ---    0.01382   0.01400   0.01409   0.01498   0.01624
     Eigenvalues ---    0.01701   0.01745   0.01820   0.01832   0.01836
     Eigenvalues ---    0.01858   0.01913   0.01934   0.01936   0.02003
     Eigenvalues ---    0.02076   0.02084   0.02118   0.02136   0.02187
     Eigenvalues ---    0.02271   0.02275   0.02294   0.02336   0.02419
     Eigenvalues ---    0.02875   0.03246   0.03358   0.03565   0.03698
     Eigenvalues ---    0.03835   0.03961   0.04306   0.04442   0.04776
     Eigenvalues ---    0.05156   0.05325   0.05345   0.05377   0.05379
     Eigenvalues ---    0.05380   0.05394   0.05413   0.05454   0.05487
     Eigenvalues ---    0.05515   0.05515   0.05539   0.05879   0.06663
     Eigenvalues ---    0.06749   0.06867   0.07391   0.07421   0.07450
     Eigenvalues ---    0.07649   0.07734   0.08188   0.08951   0.09257
     Eigenvalues ---    0.09336   0.09530   0.09615   0.09656   0.10025
     Eigenvalues ---    0.10388   0.11544   0.12089   0.12260   0.12374
     Eigenvalues ---    0.12551   0.12788   0.12916   0.13020   0.13311
     Eigenvalues ---    0.13563   0.13884   0.14799   0.15447   0.15869
     Eigenvalues ---    0.15941   0.15971   0.15982   0.15988   0.15991
     Eigenvalues ---    0.15995   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16952   0.17748
     Eigenvalues ---    0.17929   0.18292   0.18484   0.20782   0.21478
     Eigenvalues ---    0.21891   0.22001   0.22143   0.22150   0.22322
     Eigenvalues ---    0.22769   0.22796   0.22824   0.23375   0.23432
     Eigenvalues ---    0.23536   0.24374   0.24777   0.24856   0.24937
     Eigenvalues ---    0.24970   0.24985   0.24997   0.26946   0.27460
     Eigenvalues ---    0.27636   0.28035   0.28052   0.28214   0.29994
     Eigenvalues ---    0.30286   0.30451   0.30717   0.31460   0.31518
     Eigenvalues ---    0.31753   0.33603   0.33653   0.33656   0.33661
     Eigenvalues ---    0.33661   0.33806   0.33837   0.33861   0.33882
     Eigenvalues ---    0.33906   0.33970   0.33975   0.33995   0.34031
     Eigenvalues ---    0.34048   0.34049   0.34085   0.34098   0.34100
     Eigenvalues ---    0.34162   0.34166   0.34169   0.34179   0.34180
     Eigenvalues ---    0.34210   0.34215   0.34243   0.34248   0.34637
     Eigenvalues ---    0.35169   0.35315   0.36037   0.36106   0.36253
     Eigenvalues ---    0.36322   0.36359   0.36384   0.36448   0.39127
     Eigenvalues ---    0.39545   0.39909   0.42367   0.42443   0.42659
     Eigenvalues ---    0.45156   0.45185   0.45286   0.45520   0.45587
     Eigenvalues ---    0.45591   0.45665   0.45667   0.47496   0.48551
     Eigenvalues ---    0.49153   0.49286   0.51088   0.53201   0.54753
     Eigenvalues ---    0.54828   0.54898   0.55450   0.71655   0.78797
     Eigenvalues ---    0.793231000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.89220612D-02 EMin= 2.29998922D-03
 Quartic linear search produced a step of  1.38137.
 Iteration  1 RMS(Cart)=  0.19611448 RMS(Int)=  0.00771362
 Iteration  2 RMS(Cart)=  0.02230721 RMS(Int)=  0.00151233
 Iteration  3 RMS(Cart)=  0.00024695 RMS(Int)=  0.00150979
 New curvilinear step failed, DQL= 2.51D-06 SP=-2.08D-02.
 ITry= 1 IFail=1 DXMaxC= 1.17D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.19745964 RMS(Int)=  0.00703514
 Iteration  2 RMS(Cart)=  0.02067012 RMS(Int)=  0.00143807
 Iteration  3 RMS(Cart)=  0.00021670 RMS(Int)=  0.00143634
 New curvilinear step failed, DQL= 1.74D-06 SP=-3.42D-02.
 ITry= 2 IFail=1 DXMaxC= 1.18D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.19839826 RMS(Int)=  0.00646944
 Iteration  2 RMS(Cart)=  0.01944215 RMS(Int)=  0.00137096
 Iteration  3 RMS(Cart)=  0.00019655 RMS(Int)=  0.00136976
 New curvilinear step failed, DQL= 1.34D-06 SP=-4.57D-02.
 ITry= 3 IFail=1 DXMaxC= 1.20D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.19943351 RMS(Int)=  0.00610225
 Iteration  2 RMS(Cart)=  0.01823547 RMS(Int)=  0.00131041
 Iteration  3 RMS(Cart)=  0.00017266 RMS(Int)=  0.00130952
 New curvilinear step failed, DQL= 1.17D-06 SP=-4.24D-02.
 ITry= 4 IFail=1 DXMaxC= 1.21D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.20011810 RMS(Int)=  0.00580339
 Iteration  2 RMS(Cart)=  0.01751571 RMS(Int)=  0.00125577
 Iteration  3 RMS(Cart)=  0.00016152 RMS(Int)=  0.00125506
 New curvilinear step failed, DQL= 1.14D-06 SP=-4.02D-02.
 ITry= 5 IFail=1 DXMaxC= 1.23D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.20090776 RMS(Int)=  0.00561468
 Iteration  2 RMS(Cart)=  0.01721851 RMS(Int)=  0.00120653
 Iteration  3 RMS(Cart)=  0.00015654 RMS(Int)=  0.00120591
 New curvilinear step failed, DQL= 1.14D-06 SP=-3.87D-02.
 ITry= 6 IFail=1 DXMaxC= 1.24D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.20203240 RMS(Int)=  0.00557169
 Iteration  2 RMS(Cart)=  0.01737580 RMS(Int)=  0.00116225
 Iteration  3 RMS(Cart)=  0.00015737 RMS(Int)=  0.00116164
 New curvilinear step failed, DQL= 1.18D-06 SP=-3.54D-02.
 ITry= 7 IFail=1 DXMaxC= 1.26D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.20307235 RMS(Int)=  0.00569035
 Iteration  2 RMS(Cart)=  0.01812913 RMS(Int)=  0.00112265
 Iteration  3 RMS(Cart)=  0.00017273 RMS(Int)=  0.00112194
 New curvilinear step failed, DQL= 1.25D-06 SP=-3.21D-02.
 ITry= 8 IFail=1 DXMaxC= 1.27D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.20388372 RMS(Int)=  0.00589067
 Iteration  2 RMS(Cart)=  0.01944757 RMS(Int)=  0.00108756
 Iteration  3 RMS(Cart)=  0.00020605 RMS(Int)=  0.00108663
 New curvilinear step failed, DQL= 1.40D-06 SP=-2.93D-02.
 ITry= 9 IFail=1 DXMaxC= 1.29D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.20485978 RMS(Int)=  0.00611794
 Iteration  2 RMS(Cart)=  0.02121217 RMS(Int)=  0.00105708
 Iteration  3 RMS(Cart)=  0.00025015 RMS(Int)=  0.00105572
 New curvilinear step failed, DQL= 1.65D-06 SP=-2.54D-02.
 ITry=10 IFail=1 DXMaxC= 1.30D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.04250867 RMS(Int)=  0.03944124 XScale=  4.97955324
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.04247496 RMS(Int)=  0.02948960 XScale=  2.48077690
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.04235870 RMS(Int)=  0.01956410 XScale=  1.64938133
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.04213802 RMS(Int)=  0.00983742 XScale=  1.23531748
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.04190297 RMS(Int)=  0.00258146 XScale=  0.98944166
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00838059 RMS(Int)=  0.00792496 XScale=  1.17718426
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00837348 RMS(Int)=  0.00604247 XScale=  1.12456215
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00837556 RMS(Int)=  0.00421758 XScale=  1.07687880
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00840998 RMS(Int)=  0.00254873 XScale=  1.03383490
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00862402 RMS(Int)=  0.00158868 XScale=  0.99595703
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00172480 RMS(Int)=  0.00224337 XScale=  1.02608121
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00173914 RMS(Int)=  0.00196815 XScale=  1.01858177
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00176233 RMS(Int)=  0.00173859 XScale=  1.01139140
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00180613 RMS(Int)=  0.00157760 XScale=  1.00463236
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00192693 RMS(Int)=  0.00151647 XScale=  0.99871360
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00038539 RMS(Int)=  0.00155425 XScale=  1.00344852
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00039213 RMS(Int)=  0.00153561 XScale=  1.00231275
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00040181 RMS(Int)=  0.00152211 XScale=  1.00124250
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00041773 RMS(Int)=  0.00151427 XScale=  1.00027383
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00045438 RMS(Int)=  0.00151304 XScale=  0.99951894
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00007314 RMS(Int)=  0.00151281 XScale=  0.99975490
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000194 RMS(Int)=  0.00151280 XScale=  0.99975768
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00000195 RMS(Int)=  0.00151280 XScale=  0.99976016
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00000196 RMS(Int)=  0.00151280 XScale=  0.99976224
 RedQX1 iteration     5 Try  4 RMS(Cart)=  0.00000198 RMS(Int)=  0.00151279 XScale=  0.99976372
 RedQX1 iteration     5 Try  5 RMS(Cart)=  0.00000202 RMS(Int)=  0.00151279 XScale=  0.99976398
 RedQX1 iteration     5 Try  6 RMS(Cart)=  0.00000029 RMS(Int)=  0.00151280 XScale=  0.99976277
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00000001 RMS(Int)=  0.00151280 XScale=  0.99976278
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00004764 RMS(Int)=  0.00003385 XScale=  5.07744885
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00004796 RMS(Int)=  0.00002595 XScale=  2.54048621
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00004838 RMS(Int)=  0.00001835 XScale=  1.69490804
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00004899 RMS(Int)=  0.00001158 XScale=  1.27217526
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00005018 RMS(Int)=  0.00000809 XScale=  1.01852705
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000199 RMS(Int)=  0.00000807 XScale=  1.01873370
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00001   0.00000   0.00000   0.00002  -8.62597
    Y1       -5.90250  -0.00038   0.00000   0.00000   0.00000  -5.90251
    Z1       -4.88165   0.00077   0.00000   0.00000   0.00001  -4.88164
    X8      -10.12299   0.00016   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00054   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695  -0.00045   0.00000   0.00000  -0.00001   0.32694
   X14       -1.25141  -0.00129   0.00000   0.00000  -0.00001  -1.25142
   Y14       -8.93547  -0.00072   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00005   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00021   0.00000   0.00000  -0.00001   7.85809
   Y21       -8.93912   0.00035   0.00000   0.00000   0.00001  -8.93912
   Z21       -0.89220  -0.00118   0.00000   0.00000  -0.00001  -0.89221
    R1        2.93822  -0.00098   0.00549  -0.01265  -0.00714   2.93108
    R2        2.07192   0.00002   0.00008  -0.00023  -0.00015   2.07177
    R3        2.07063  -0.00004   0.00015  -0.00028  -0.00012   2.07050
    R4        2.07558   0.00006  -0.00009   0.00042   0.00033   2.07591
    R5        2.84671  -0.00013   0.00686  -0.01215  -0.00464   2.84206
    R6        2.06992   0.00012   0.00021   0.00045   0.00066   2.07058
    R7        2.07917   0.00013   0.00015   0.00057   0.00072   2.07989
    R8        2.62484  -0.00014   0.00319  -0.00474  -0.00154   2.62330
    R9        2.65225   0.00019  -0.00071   0.00099   0.00050   2.65275
   R10        2.65552  -0.00059   0.00013  -0.00433  -0.00400   2.65151
   R11        2.03727   0.00024  -0.00129   0.00268   0.00139   2.03865
   R12        2.60134   0.00088   0.00446  -0.00333   0.00160   2.60293
   R13        1.91200  -0.00010  -0.00013  -0.00031  -0.00043   1.91156
   R14        2.53228  -0.00015  -0.00073  -0.00010  -0.00073   2.53155
   R15        2.03592  -0.00004   0.00015  -0.00037  -0.00022   2.03570
   R16        4.17557   0.00495   0.04490   0.04863   0.09407   4.26964
   R17        2.91686   0.00019  -0.00182   0.00408   0.00212   2.91898
   R18        2.07345  -0.00024  -0.00037  -0.00101  -0.00138   2.07207
   R19        2.07668   0.00012   0.00012   0.00049   0.00061   2.07729
   R20        2.07485   0.00012  -0.00007   0.00096   0.00090   2.07575
   R21        2.92634   0.00149  -0.00661   0.01642   0.00989   2.93624
   R22        2.07607   0.00002   0.00001   0.00010   0.00011   2.07618
   R23        2.07338  -0.00005  -0.00001  -0.00029  -0.00030   2.07308
   R24        2.86892   0.00055  -0.00384   0.00727   0.00349   2.87242
   R25        2.06925  -0.00018   0.00004  -0.00104  -0.00101   2.06824
   R26        2.07540   0.00000   0.00015  -0.00013   0.00001   2.07541
   R27        2.38376   0.00220   0.00083   0.00470   0.00553   2.38929
   R28        2.56156  -0.00037  -0.00217   0.00052  -0.00143   2.56013
   R29        2.13011  -0.00064  -0.00267  -0.00129  -0.00388   2.12622
   R30        2.92048  -0.00072   0.00223  -0.00699  -0.00489   2.91559
   R31        2.07193   0.00011   0.00042   0.00033   0.00075   2.07267
   R32        2.07018  -0.00002  -0.00037   0.00012  -0.00026   2.06993
   R33        2.07383   0.00007   0.00003   0.00035   0.00038   2.07420
   R34        2.85115  -0.00103   0.00456  -0.00859  -0.00419   2.84696
   R35        2.07910  -0.00004  -0.00013  -0.00007  -0.00020   2.07890
   R36        2.07979   0.00003  -0.00037   0.00055   0.00017   2.07996
   R37        2.62206  -0.00052   0.00398  -0.00331   0.00040   2.62246
   R38        2.65232  -0.00168  -0.00674  -0.00010  -0.00694   2.64537
   R39        2.65611  -0.00049   0.00107  -0.00113  -0.00021   2.65590
   R40        2.03472   0.00004  -0.00091   0.00119   0.00027   2.03499
   R41        2.59584  -0.00044   0.00063  -0.00411  -0.00338   2.59246
   R42        1.91329  -0.00002   0.00047  -0.00062  -0.00015   1.91314
   R43        2.53113  -0.00122  -0.00328  -0.00105  -0.00416   2.52697
   R44        2.03737  -0.00076  -0.00340  -0.00042  -0.00382   2.03355
   R45        3.95903   0.00788   0.04871   0.07878   0.12741   4.08644
   R46        2.91317   0.00095  -0.00336   0.00723   0.00399   2.91716
   R47        2.07283  -0.00001   0.00008  -0.00017  -0.00010   2.07273
   R48        2.07279   0.00005   0.00042  -0.00008   0.00035   2.07314
   R49        2.07040   0.00004   0.00015   0.00012   0.00027   2.07068
   R50        2.84141   0.00023  -0.00290   0.00330   0.00078   2.84219
   R51        2.07910  -0.00001   0.00004  -0.00012  -0.00008   2.07902
   R52        2.07922   0.00003   0.00010   0.00006   0.00016   2.07938
   R53        2.61998  -0.00110  -0.00005  -0.00275  -0.00254   2.61744
   R54        2.65234  -0.00022  -0.00447   0.00334  -0.00112   2.65122
   R55        2.64520  -0.00040  -0.00244   0.00101  -0.00103   2.64417
   R56        2.03138  -0.00084  -0.00433   0.00022  -0.00410   2.02728
   R57        2.59552   0.00154   0.00081   0.00383   0.00459   2.60011
   R58        1.91288  -0.00017  -0.00017  -0.00055  -0.00072   1.91216
   R59        2.52488  -0.00116  -0.00383   0.00041  -0.00346   2.52142
   R60        2.03503  -0.00005   0.00023  -0.00053  -0.00030   2.03473
   R61        3.81527   0.00607   0.03867   0.04465   0.08363   3.89890
   R62        1.85435  -0.00078  -0.00067  -0.00227  -0.00294   1.85141
   R63        2.47577  -0.00018   0.00313  -0.00359  -0.00045   2.47532
   R64        3.65767   0.00169   0.04176  -0.01585   0.02606   3.68373
   R65        2.39175  -0.00503   0.01305  -0.02871  -0.01503   2.37672
   R66        2.61791   0.00536   0.02290  -0.00323   0.01928   2.63719
   R67        2.87476   0.00005   0.00153  -0.00123   0.00030   2.87506
   R68        4.46440   0.01252   0.13694   0.18299   0.32132   4.78573
   R69        2.76286   0.00275   0.00106   0.01669   0.01566   2.77852
   R70        1.91488   0.00025   0.00153  -0.00069   0.00084   1.91572
   R71        2.91060  -0.00187   0.01301  -0.02529  -0.01230   2.89830
   R72        2.05864   0.00466  -0.01591   0.04257   0.02667   2.08531
   R73        2.07381  -0.00064   0.00179  -0.00546  -0.00367   2.07014
   R74        2.42145  -0.00595   0.01145  -0.03270  -0.02037   2.40108
   R75        2.55388   0.00155   0.00038   0.00525   0.00562   2.55950
   R76        4.08995   0.01013   0.14797   0.06175   0.20900   4.29895
   R77        1.91698   0.00017  -0.00091   0.00180   0.00089   1.91787
   R78        2.78410   0.00026  -0.00274   0.00431   0.00156   2.78567
   R79        2.07058  -0.00019   0.00042  -0.00147  -0.00105   2.06953
   R80        2.06266  -0.00004  -0.00002  -0.00019  -0.00021   2.06245
   R81        2.06953   0.00056  -0.00146   0.00464   0.00318   2.07271
   R82        2.07182   0.00028   0.00024   0.00130   0.00154   2.07336
   R83        2.07096   0.00020   0.00254  -0.00154   0.00100   2.07196
   R84        2.06820  -0.00038  -0.00204   0.00006  -0.00199   2.06621
    A1        1.92477  -0.00033   0.00052  -0.00355  -0.00303   1.92174
    A2        1.93279  -0.00006  -0.00040  -0.00052  -0.00092   1.93187
    A3        1.95010   0.00000  -0.00059   0.00026  -0.00033   1.94977
    A4        1.88930   0.00019   0.00030   0.00194   0.00224   1.89154
    A5        1.87820   0.00017   0.00021   0.00181   0.00202   1.88021
    A6        1.88662   0.00005   0.00000   0.00025   0.00025   1.88687
    A7        1.99244   0.00131   0.01440  -0.01334   0.00247   1.99491
    A8        1.90457  -0.00023  -0.00367   0.00566   0.00161   1.90618
    A9        1.90520  -0.00056  -0.00445   0.00164  -0.00323   1.90196
   A10        1.88130  -0.00039  -0.00356   0.00535   0.00136   1.88266
   A11        1.91856  -0.00038  -0.00360   0.00419   0.00014   1.91870
   A12        1.85678   0.00017  -0.00001  -0.00278  -0.00263   1.85415
   A13        2.30869  -0.00025   0.00128  -0.00086   0.00007   2.30876
   A14        2.14624   0.00035   0.00222  -0.00416  -0.00133   2.14491
   A15        1.82807  -0.00009  -0.00343   0.00518   0.00142   1.82949
   A16        1.92253   0.00044   0.00639  -0.00662   0.00014   1.92268
   A17        2.23864  -0.00014  -0.00312   0.00406   0.00070   2.23934
   A18        2.12199  -0.00030  -0.00328   0.00248  -0.00104   2.12096
   A19        1.89460  -0.00032  -0.00139  -0.00154  -0.00281   1.89180
   A20        2.19140   0.00017   0.00010   0.00132   0.00133   2.19273
   A21        2.19718   0.00014   0.00129   0.00019   0.00139   2.19857
   A22        1.92655  -0.00002   0.00494  -0.00441   0.00045   1.92699
   A23        2.15985  -0.00023  -0.00238  -0.00036  -0.00284   2.15700
   A24        2.19678   0.00025  -0.00257   0.00470   0.00202   2.19881
   A25        1.85302  -0.00001  -0.00651   0.00743   0.00065   1.85367
   A26        2.23298  -0.00294   0.00208  -0.01781  -0.01648   2.21650
   A27        2.19190   0.00302   0.00441   0.01182   0.01718   2.20908
   A28        1.94067   0.00000   0.00098  -0.00057   0.00041   1.94108
   A29        1.93549  -0.00009   0.00006  -0.00076  -0.00070   1.93479
   A30        1.93063   0.00019  -0.00042   0.00199   0.00157   1.93220
   A31        1.88945   0.00004   0.00002   0.00078   0.00080   1.89025
   A32        1.88264  -0.00012  -0.00049  -0.00132  -0.00182   1.88082
   A33        1.88292  -0.00002  -0.00018  -0.00014  -0.00033   1.88260
   A34        1.96012   0.00144  -0.01642   0.02396   0.00786   1.96798
   A35        1.91854  -0.00049   0.00577  -0.00907  -0.00337   1.91518
   A36        1.91509  -0.00053   0.00316  -0.00799  -0.00495   1.91014
   A37        1.89747  -0.00040   0.00418  -0.00620  -0.00210   1.89537
   A38        1.89781  -0.00038   0.00435  -0.00695  -0.00269   1.89512
   A39        1.87259   0.00031  -0.00034   0.00554   0.00521   1.87780
   A40        1.92099   0.00106  -0.01302   0.01921   0.00637   1.92737
   A41        1.93595  -0.00009  -0.00290  -0.00426  -0.00707   1.92888
   A42        1.91173  -0.00038   0.00903  -0.00430   0.00449   1.91622
   A43        1.90643  -0.00057   0.00150  -0.01144  -0.01008   1.89636
   A44        1.89653  -0.00023   0.00586  -0.00314   0.00267   1.89920
   A45        1.89153   0.00020  -0.00004   0.00366   0.00366   1.89519
   A46        2.14384  -0.00100   0.00332  -0.00910  -0.00598   2.13786
   A47        2.00770   0.00091  -0.00452   0.00823   0.00411   2.01181
   A48        2.13035   0.00012   0.00084   0.00117   0.00181   2.13216
   A49        1.90648  -0.00096  -0.00636  -0.00038  -0.00718   1.89930
   A50        1.93779   0.00022   0.00076   0.00181   0.00257   1.94036
   A51        1.92169  -0.00014  -0.00002  -0.00168  -0.00171   1.91999
   A52        1.94242   0.00001   0.00023   0.00003   0.00025   1.94267
   A53        1.88811  -0.00006  -0.00054  -0.00052  -0.00106   1.88705
   A54        1.89193  -0.00007  -0.00013   0.00000  -0.00014   1.89179
   A55        1.88004   0.00003  -0.00035   0.00033  -0.00001   1.88002
   A56        1.98547  -0.00102   0.01006  -0.00958   0.00021   1.98568
   A57        1.90065   0.00069   0.00022   0.00597   0.00632   1.90697
   A58        1.90296  -0.00004  -0.00564   0.00090  -0.00477   1.89819
   A59        1.90116   0.00040  -0.00141   0.00683   0.00545   1.90662
   A60        1.91218   0.00021  -0.00346  -0.00066  -0.00404   1.90814
   A61        1.85704  -0.00019  -0.00036  -0.00304  -0.00342   1.85362
   A62        2.32332  -0.00035   0.00802  -0.00247   0.00533   2.32866
   A63        2.13591   0.00031  -0.00384  -0.00187  -0.00557   2.13034
   A64        1.82383   0.00005  -0.00411   0.00452   0.00036   1.82419
   A65        1.92005   0.00102   0.01057  -0.00292   0.00764   1.92768
   A66        2.24209  -0.00151  -0.00898  -0.00635  -0.01532   2.22678
   A67        2.12049   0.00049  -0.00150   0.00895   0.00745   2.12795
   A68        1.90405  -0.00105  -0.00434  -0.00457  -0.00892   1.89513
   A69        2.18876   0.00053   0.00072   0.00358   0.00408   2.19284
   A70        2.18994   0.00055   0.00393   0.00154   0.00528   2.19522
   A71        1.91689   0.00198   0.01400   0.00325   0.01709   1.93398
   A72        2.18399  -0.00333  -0.01837  -0.01690  -0.03607   2.14791
   A73        2.18133   0.00142   0.00506   0.01550   0.01989   2.20122
   A74        1.85993  -0.00199  -0.01611  -0.00028  -0.01634   1.84358
   A75        2.18941   0.00179   0.01049   0.01330   0.02387   2.21328
   A76        2.20814   0.00039   0.00726  -0.00881  -0.00199   2.20615
   A77        1.94128  -0.00025  -0.00105  -0.00182  -0.00286   1.93842
   A78        1.94101   0.00002  -0.00024   0.00041   0.00017   1.94117
   A79        1.92504   0.00024   0.00041   0.00218   0.00260   1.92764
   A80        1.89095   0.00012   0.00069   0.00071   0.00140   1.89236
   A81        1.87782  -0.00001   0.00032  -0.00036  -0.00004   1.87777
   A82        1.88560  -0.00012  -0.00009  -0.00116  -0.00124   1.88435
   A83        1.95800  -0.00061  -0.00719  -0.00011  -0.00659   1.95141
   A84        1.91132   0.00039   0.00515  -0.00008   0.00504   1.91635
   A85        1.90439  -0.00015  -0.00224  -0.00163  -0.00427   1.90012
   A86        1.91377   0.00033   0.00321   0.00365   0.00664   1.92041
   A87        1.91691   0.00012   0.00154  -0.00360  -0.00234   1.91457
   A88        1.85667  -0.00006  -0.00008   0.00186   0.00189   1.85855
   A89        2.30465  -0.00197  -0.00376  -0.00720  -0.01058   2.29407
   A90        2.14974   0.00241   0.00309   0.00953   0.01225   2.16199
   A91        1.82877  -0.00044   0.00064  -0.00240  -0.00189   1.82688
   A92        1.91364   0.00131   0.00348   0.00344   0.00653   1.92017
   A93        2.24809  -0.00209  -0.00895  -0.01179  -0.02146   2.22664
   A94        2.12112   0.00075   0.00509   0.00739   0.01172   2.13284
   A95        1.89919  -0.00050  -0.00496   0.00103  -0.00392   1.89527
   A96        2.19119   0.00019   0.00175  -0.00055   0.00113   2.19232
   A97        2.19279   0.00031   0.00328  -0.00046   0.00275   2.19555
   A98        1.91438   0.00037   0.00728  -0.00162   0.00566   1.92004
   A99        2.19489  -0.00077  -0.00608  -0.00339  -0.00948   2.18541
   A100       2.17390   0.00039  -0.00118   0.00501   0.00383   2.17773
   A101       1.86877  -0.00075  -0.00645  -0.00056  -0.00713   1.86164
   A102       2.24811   0.00336   0.02714   0.01066   0.03787   2.28599
   A103       2.16461  -0.00257  -0.02024  -0.00914  -0.02963   2.13498
   A104       1.75554  -0.00239  -0.02314  -0.00664  -0.03035   1.72519
   A105       2.00170   0.00254  -0.00667   0.02841   0.02142   2.02312
   A106       2.30821  -0.00006   0.02896  -0.03666  -0.00660   2.30161
   A107       2.14353  -0.00402   0.01838  -0.00604   0.00583   2.14937
   A108       2.11206   0.00009  -0.02072  -0.00028  -0.01900   2.09306
   A109       2.02731   0.00395   0.00215   0.00644   0.01060   2.03791
   A110       2.32540   0.00569   0.07131   0.01706   0.08416   2.40955
   A111       2.15310   0.00098   0.01264  -0.00096   0.00393   2.15703
   A112       2.06483  -0.00094  -0.00897  -0.00244  -0.00785   2.05698
   A113       2.06525  -0.00004  -0.00363   0.00326   0.00318   2.06844
   A114       2.00984   0.00322   0.04248   0.03077   0.07658   2.08642
   A115       1.88668   0.00190  -0.00851   0.02249   0.01192   1.89860
   A116       1.90204  -0.00205  -0.01374  -0.00927  -0.02296   1.87908
   A117       1.81124  -0.00275  -0.04003   0.00526  -0.03762   1.77362
   A118       1.95201  -0.00061   0.01632  -0.03693  -0.02116   1.93085
   A119       1.89636   0.00030   0.00032  -0.01139  -0.01131   1.88506
   A120       2.11335   0.00136   0.00882   0.04236   0.05000   2.16335
   A121       2.03217  -0.00003   0.00022  -0.02082  -0.02034   2.01182
   A122       2.13751  -0.00138  -0.00856  -0.02228  -0.03040   2.10711
   A123       2.07115   0.00078   0.12930  -0.04923   0.07518   2.14633
   A124       2.06337   0.00064  -0.00118   0.00617   0.00499   2.06835
   A125       2.16373  -0.00140   0.00171  -0.01247  -0.01076   2.15297
   A126       2.04470   0.00072   0.00011   0.00605   0.00616   2.05087
   A127       1.92197   0.00016   0.00122   0.00104   0.00225   1.92422
   A128       1.89065  -0.00031  -0.00031  -0.00287  -0.00318   1.88747
   A129       1.91047   0.00148  -0.00434   0.01779   0.01344   1.92391
   A130       1.91064   0.00014   0.00008   0.00186   0.00195   1.91258
   A131       1.92334  -0.00085   0.00144  -0.00969  -0.00827   1.91507
   A132       1.90640  -0.00062   0.00189  -0.00809  -0.00619   1.90021
   A133       1.89574  -0.00156  -0.01055  -0.01471  -0.02547   1.87027
   A134       1.91784   0.00223   0.01779   0.01641   0.03421   1.95205
   A135       1.97349  -0.00102  -0.00751  -0.00515  -0.01306   1.96043
   A136       1.87116  -0.00030  -0.00280  -0.00101  -0.00356   1.86760
   A137       1.89547   0.00012  -0.00021  -0.00980  -0.01060   1.88487
   A138       1.90721   0.00053   0.00324   0.01388   0.01694   1.92415
   A139       1.87425  -0.00416  -0.03215  -0.03206  -0.06517   1.80908
   A140       1.58603  -0.00489  -0.03735  -0.05678  -0.09388   1.49215
   A141       1.68359   0.00046  -0.02856  -0.01214  -0.04259   1.64101
   A142       2.77187   0.00592   0.01159   0.06018   0.06946   2.84133
   A143       1.46665   0.00463   0.05553   0.01000   0.06882   1.53547
   A144       1.66265   0.00117  -0.00524  -0.00354  -0.01476   1.64789
   A145       1.52486   0.00269  -0.03878   0.06699   0.02676   1.55162
   A146       1.46981   0.00079   0.01894   0.00025   0.02292   1.49273
   A147       1.22281   0.01030   0.04774   0.11569   0.16018   1.38299
   A148       1.59992  -0.00133  -0.06154  -0.00519  -0.06130   1.53862
   A149       1.77733  -0.00614   0.03199  -0.05401  -0.01880   1.75853
   A150       1.46812  -0.00174   0.11612  -0.04305   0.07704   1.54517
   A151       1.52348  -0.00260  -0.06768   0.00337  -0.06293   1.46055
   A152       3.14643  -0.00214   0.06544  -0.00365   0.06184   3.20827
   A153       3.34090   0.00047   0.02339  -0.02206   0.00365   3.34455
   A154       3.26962  -0.00443  -0.06591  -0.06892  -0.13647   3.13316
   A155       3.36527   0.00093   0.03036   0.03503   0.06660   3.43187
   A156       3.01283   0.00129   0.07612   0.02236   0.09787   3.11070
   A157       3.22971   0.00201  -0.07443   0.04011  -0.03041   3.19930
    D1        3.12254   0.00006   0.00010   0.00131   0.00142   3.12395
    D2        1.01659  -0.00016  -0.00230  -0.00075  -0.00316   1.01343
    D3       -1.00598   0.00008   0.00225  -0.00148   0.00088  -1.00511
    D4        1.03170   0.00008  -0.00035   0.00152   0.00118   1.03287
    D5       -1.07425  -0.00014  -0.00275  -0.00054  -0.00340  -1.07765
    D6       -3.09682   0.00009   0.00180  -0.00127   0.00063  -3.09619
    D7       -1.07252   0.00005   0.00033   0.00138   0.00172  -1.07080
    D8        3.10472  -0.00016  -0.00207  -0.00068  -0.00286   3.10186
    D9        1.08215   0.00007   0.00247  -0.00140   0.00117   1.08332
   D10       -1.95149  -0.00060  -0.00300  -0.01533  -0.01848  -1.96997
   D11        1.16622  -0.00007   0.00174  -0.00403  -0.00218   1.16405
   D12        0.16736  -0.00032  -0.00089  -0.01292  -0.01383   0.15354
   D13       -2.99811   0.00022   0.00384  -0.00162   0.00247  -2.99564
   D14        2.18426  -0.00053  -0.00481  -0.01104  -0.01612   2.16814
   D15       -0.98121   0.00001  -0.00007   0.00026   0.00018  -0.98103
   D16        3.11863   0.00130   0.00577   0.02245   0.02893  -3.13563
   D17       -0.02920   0.00027   0.00404   0.00896   0.01313  -0.01608
   D18       -0.00225   0.00083   0.00160   0.01273   0.01479   0.01255
   D19        3.13311  -0.00020  -0.00012  -0.00076  -0.00101   3.13210
   D20       -3.12227  -0.00083  -0.00347  -0.01298  -0.01695  -3.13923
   D21        0.02302  -0.00036  -0.00169  -0.00477  -0.00668   0.01634
   D22        0.00105  -0.00042   0.00020  -0.00438  -0.00449  -0.00344
   D23       -3.13684   0.00005   0.00198   0.00383   0.00579  -3.13106
   D24        0.00262  -0.00093  -0.00285  -0.01645  -0.01973  -0.01711
   D25       -3.03257  -0.00186  -0.00281  -0.03194  -0.03537  -3.06793
   D26       -3.13322   0.00002  -0.00126  -0.00402  -0.00519  -3.13841
   D27        0.11477  -0.00091  -0.00122  -0.01952  -0.02083   0.09395
   D28        0.00057  -0.00015  -0.00204  -0.00588  -0.00785  -0.00729
   D29       -3.13749   0.00063   0.00237   0.01421   0.01685  -3.12064
   D30        3.13844  -0.00063  -0.00382  -0.01412  -0.01817   3.12027
   D31        0.00038   0.00015   0.00058   0.00597   0.00653   0.00691
   D32       -0.00192   0.00065   0.00297   0.01347   0.01666   0.01474
   D33        3.03650   0.00109   0.00277   0.02617   0.02957   3.06607
   D34        3.13605  -0.00015  -0.00155  -0.00715  -0.00878   3.12727
   D35       -0.10872   0.00029  -0.00175   0.00555   0.00413  -0.10459
   D36        1.66298   0.00116   0.00850   0.01957   0.02811   1.69109
   D37       -2.94833   0.00065  -0.01146  -0.00361  -0.01256  -2.96089
   D38        0.10514  -0.00136   0.06298  -0.04372   0.01785   0.12300
   D39       -2.50768   0.00187  -0.00790   0.03326   0.02522  -2.48246
   D40       -1.34984  -0.00012  -0.06762  -0.00279  -0.06976  -1.41960
   D41       -1.35285   0.00034   0.00919   0.00203   0.01094  -1.34191
   D42        0.31901  -0.00017  -0.01077  -0.02115  -0.02973   0.28929
   D43       -2.91069  -0.00218   0.06366  -0.06126   0.00068  -2.91001
   D44        0.75967   0.00105  -0.00721   0.01572   0.00805   0.76772
   D45        1.91750  -0.00094  -0.06693  -0.02033  -0.08693   1.83058
   D46        1.08727   0.00006  -0.00015   0.00222   0.00205   1.08933
   D47       -3.08102   0.00018  -0.00180   0.00408   0.00230  -3.07872
   D48       -1.02564  -0.00005   0.00308   0.00064   0.00370  -1.02194
   D49       -1.01602   0.00006  -0.00088   0.00213   0.00124  -1.01478
   D50        1.09887   0.00019  -0.00253   0.00399   0.00148   1.10035
   D51       -3.12894  -0.00004   0.00235   0.00055   0.00289  -3.12605
   D52       -3.10445   0.00002  -0.00042   0.00150   0.00108  -3.10337
   D53       -0.98956   0.00015  -0.00206   0.00337   0.00132  -0.98824
   D54        1.06582  -0.00008   0.00281  -0.00008   0.00272   1.06855
   D55       -1.04124   0.00014   0.00706   0.00549   0.01253  -1.02871
   D56        1.07061   0.00007  -0.00174   0.00112  -0.00052   1.07009
   D57       -3.12537   0.00001   0.00218   0.00024   0.00245  -3.12291
   D58        3.11500   0.00008   0.00759   0.00559   0.01310   3.12811
   D59       -1.05633   0.00001  -0.00121   0.00122   0.00006  -1.05627
   D60        1.03088  -0.00004   0.00271   0.00033   0.00303   1.03391
   D61        1.08157   0.00014   0.00335   0.00620   0.00953   1.09109
   D62       -3.08977   0.00007  -0.00544   0.00184  -0.00352  -3.09329
   D63       -1.00256   0.00001  -0.00152   0.00095  -0.00055  -1.00311
   D64       -0.98724  -0.00034  -0.01274  -0.02471  -0.03729  -1.02452
   D65        2.10062   0.00031  -0.02045  -0.01852  -0.03855   2.06207
   D66       -3.11669  -0.00054  -0.00171  -0.02429  -0.02605   3.14045
   D67       -0.02884   0.00011  -0.00942  -0.01810  -0.02731  -0.05615
   D68        1.10612  -0.00031  -0.00586  -0.02037  -0.02624   1.07988
   D69       -2.08921   0.00034  -0.01357  -0.01419  -0.02750  -2.11671
   D70       -2.97439   0.00024   0.00661   0.01318   0.01965  -2.95474
   D71        0.11393   0.00084  -0.00096   0.01896   0.01812   0.13205
   D72       -0.07515   0.00200   0.00511   0.05895   0.06434  -0.01081
   D73        2.26033   0.00208   0.00154   0.04781   0.05036   2.31069
   D74       -1.04182  -0.00032  -0.00264  -0.00590  -0.00861  -1.05042
   D75        1.08208   0.00002   0.00245   0.00076   0.00322   1.08530
   D76        3.10158   0.00015  -0.00095   0.00090  -0.00002   3.10156
   D77       -3.13238  -0.00029  -0.00244  -0.00532  -0.00782  -3.14019
   D78       -1.00847   0.00005   0.00265   0.00135   0.00401  -1.00447
   D79        1.01102   0.00018  -0.00075   0.00148   0.00077   1.01179
   D80        1.06737  -0.00025  -0.00214  -0.00465  -0.00685   1.06052
   D81       -3.09192   0.00009   0.00295   0.00201   0.00498  -3.08694
   D82       -1.07242   0.00022  -0.00045   0.00215   0.00174  -1.07068
   D83       -0.20114   0.00060   0.00479   0.01075   0.01575  -0.18540
   D84        2.92093   0.00113   0.01022   0.02504   0.03543   2.95636
   D85       -2.32476   0.00011  -0.00122   0.00457   0.00345  -2.32132
   D86        0.79731   0.00063   0.00422   0.01886   0.02313   0.82044
   D87        1.93357  -0.00001   0.00194   0.00473   0.00673   1.94030
   D88       -1.22754   0.00052   0.00737   0.01902   0.02642  -1.20112
   D89        3.12567   0.00098   0.01200   0.02242   0.03496  -3.12256
   D90        0.01985   0.00096   0.00894   0.03257   0.04148   0.06133
   D91        0.00110   0.00052   0.00729   0.01000   0.01779   0.01889
   D92       -3.10472   0.00050   0.00423   0.02014   0.02431  -3.08041
   D93       -3.12314  -0.00091  -0.01051  -0.01967  -0.03018   3.12986
   D94       -0.01200  -0.00010  -0.00092  -0.00056  -0.00177  -0.01377
   D95        0.00373  -0.00052  -0.00627  -0.00894  -0.01534  -0.01161
   D96        3.11488   0.00029   0.00332   0.01016   0.01307   3.12795
   D97       -0.00559  -0.00033  -0.00575  -0.00746  -0.01356  -0.01915
   D98       -2.91776  -0.00114  -0.01327  -0.02431  -0.03820  -2.95596
   D99        3.10315  -0.00036  -0.00315  -0.01712  -0.02019   3.08296
   D100       0.19098  -0.00117  -0.01067  -0.03398  -0.04483   0.14615
   D101      -0.00749   0.00032   0.00285   0.00470   0.00755   0.00006
   D102       3.08858   0.00174   0.01760   0.04851   0.06491  -3.12969
   D103      -3.11861  -0.00049  -0.00666  -0.01446  -0.02088  -3.13950
   D104      -0.02253   0.00093   0.00808   0.02934   0.03647   0.01394
   D105       0.00792   0.00000   0.00169   0.00163   0.00351   0.01143
   D106       2.91689   0.00105   0.00983   0.02252   0.03245   2.94934
   D107      -3.08824  -0.00126  -0.01210  -0.04106  -0.05421   3.14074
   D108      -0.17927  -0.00021  -0.00396  -0.02017  -0.02527  -0.20454
   D109       0.44512  -0.00145  -0.01063  -0.06821  -0.07782   0.36729
   D110      -1.17057   0.00377   0.03431  -0.00388   0.02943  -1.14114
   D111       2.11978  -0.00008  -0.05348  -0.05973  -0.11409   2.00569
   D112      -2.38002  -0.00662  -0.01775  -0.12177  -0.13681  -2.51682
   D113      -2.42182  -0.00218  -0.01676  -0.09036  -0.10671  -2.52852
   D114       2.24569   0.00305   0.02817  -0.02603   0.00055   2.24623
   D115      -0.74715  -0.00080  -0.05961  -0.08188  -0.14297  -0.89013
   D116       1.03624  -0.00734  -0.02389  -0.14392  -0.16569   0.87055
   D117      -1.06166   0.00023   0.00255   0.00402   0.00662  -1.05504
   D118       3.09238  -0.00006  -0.00033  -0.00049  -0.00091   3.09147
   D119       1.06664  -0.00013  -0.00185  -0.00176  -0.00357   1.06307
   D120       1.04771   0.00022   0.00255   0.00396   0.00656   1.05427
   D121      -1.08144  -0.00007  -0.00033  -0.00055  -0.00097  -1.08241
   D122      -3.10718  -0.00014  -0.00186  -0.00181  -0.00363  -3.11081
   D123       3.13940   0.00024   0.00256   0.00421   0.00682  -3.13697
   D124       1.01025  -0.00005  -0.00033  -0.00029  -0.00071   1.00954
   D125      -1.01549  -0.00012  -0.00185  -0.00156  -0.00337  -1.01886
   D126       0.27819  -0.00057  -0.00790  -0.01289  -0.02101   0.25717
   D127      -2.87349  -0.00099  -0.01286  -0.02507  -0.03822  -2.91172
   D128       2.40594  -0.00024  -0.00391  -0.01050  -0.01440   2.39153
   D129      -0.74574  -0.00066  -0.00888  -0.02269  -0.03161  -0.77736
   D130      -1.84295  -0.00005  -0.00127  -0.00821  -0.00961  -1.85256
   D131       1.28856  -0.00047  -0.00623  -0.02039  -0.02682   1.26174
   D132       3.12759  -0.00092  -0.01858  -0.02586  -0.04473   3.08286
   D133       0.01387   0.00037   0.00316   0.01435   0.01704   0.03091
   D134      -0.00527  -0.00057  -0.01430  -0.01537  -0.03004  -0.03531
   D135      -3.11899   0.00072   0.00745   0.02484   0.03173  -3.08726
   D136      -3.13216   0.00074   0.01367   0.01837   0.03222  -3.09994
   D137       0.01435   0.00040   0.00565   0.01177   0.01763   0.03198
   D138       0.00168   0.00040   0.00984   0.00897   0.01882   0.02050
   D139      -3.13499   0.00006   0.00182   0.00236   0.00423  -3.13076
   D140       0.00702   0.00054   0.01372   0.01635   0.03041   0.03743
   D141       3.08725   0.00113   0.02049   0.03328   0.05504  -3.14089
   D142       3.12314  -0.00070  -0.00627  -0.02076  -0.02806   3.09508
   D143      -0.07982  -0.00010   0.00049  -0.00384  -0.00343  -0.08325
   D144       0.00267  -0.00008  -0.00165   0.00090  -0.00059   0.00209
   D145      -3.13451  -0.00004  -0.00533   0.00262  -0.00261  -3.13713
   D146       3.13934   0.00026   0.00636   0.00751   0.01403  -3.12981
   D147       0.00215   0.00030   0.00268   0.00923   0.01201   0.01416
   D148      -0.00587  -0.00027  -0.00726  -0.01039  -0.01787  -0.02374
   D149      -3.08977  -0.00108  -0.01585  -0.02715  -0.04275  -3.13252
   D150       3.13138  -0.00031  -0.00366  -0.01211  -0.01590   3.11548
   D151       0.04748  -0.00113  -0.01225  -0.02887  -0.04077   0.00670
   D152      -1.41989   0.00074   0.00087  -0.04772  -0.04557  -1.46546
   D153       0.45720  -0.00389  -0.03586  -0.08587  -0.11836   0.33884
   D154       1.88641  -0.00199  -0.00592  -0.06751  -0.07122   1.81519
   D155      -2.88693  -0.00374  -0.05157  -0.05609  -0.11641  -3.00334
   D156       1.65092   0.00153   0.00959  -0.02776  -0.01643   1.63449
   D157      -2.75518  -0.00310  -0.02714  -0.06591  -0.08922  -2.84440
   D158      -1.32597  -0.00120   0.00281  -0.04755  -0.04208  -1.36805
   D159       0.18388  -0.00295  -0.04285  -0.03613  -0.08727   0.09661
   D160       1.88823  -0.00342  -0.05143  -0.03885  -0.08878   1.79944
   D161       0.01709   0.00050  -0.01419  -0.01373  -0.02599  -0.00890
   D162      -1.44071  -0.00132  -0.02391  -0.03224  -0.05584  -1.49655
   D163      -2.94128   0.00100   0.02708  -0.03273  -0.00890  -2.95018
   D164      -0.44504  -0.00279  -0.03715  -0.01849  -0.05404  -0.49908
   D165      -2.31617   0.00112   0.00008   0.00662   0.00875  -2.30742
   D166       2.50921  -0.00070  -0.00963  -0.01189  -0.02110   2.48811
   D167       1.00864   0.00162   0.04136  -0.01237   0.02584   1.03448
   D168      -0.21504   0.00300  -0.04715   0.17794   0.13154  -0.08350
   D169       2.95311   0.00252   0.01574   0.17210   0.18874  -3.14134
   D170       0.76274  -0.00740   0.01933  -0.16956  -0.14846   0.61428
   D171      -2.38242  -0.00693   0.02701  -0.21602  -0.18683  -2.56926
   D172      -2.40421  -0.00699  -0.04047  -0.16407  -0.20440  -2.60861
   D173       0.73381  -0.00652  -0.03280  -0.21054  -0.24277   0.49104
   D174      -1.16882  -0.00076  -0.03848  -0.02548  -0.06356  -1.23238
   D175       0.87305  -0.00078  -0.03785  -0.02596  -0.06391   0.80914
   D176       3.00910   0.00082  -0.02587   0.00043  -0.02554   2.98356
   D177       1.99764  -0.00110   0.02059  -0.03076  -0.00990   1.98774
   D178      -2.24367  -0.00111   0.02122  -0.03124  -0.01025  -2.25392
   D179      -0.10763   0.00048   0.03321  -0.00485   0.02813  -0.07950
   D180       1.70285  -0.00193  -0.08734  -0.12621  -0.21674   1.48612
   D181      -2.40341  -0.00308  -0.11340  -0.12877  -0.24312  -2.64653
   D182       2.17374  -0.00248  -0.09225  -0.10732  -0.20152   1.97221
   D183      -0.90105   0.00057  -0.15315  -0.05356  -0.20913  -1.11018
   D184       0.55473  -0.00134  -0.05006  -0.09305  -0.14141   0.41332
   D185      -1.63232   0.00191   0.08435   0.01165   0.09853  -1.53379
   D186       0.38326   0.00165   0.05387   0.05145   0.10634   0.48960
   D187       2.44135   0.00195   0.04164   0.04541   0.08686   2.52821
   D188       1.51285   0.00144   0.07670   0.05813   0.13716   1.65001
   D189      -2.75476   0.00118   0.04622   0.09794   0.14497  -2.60979
   D190      -0.69666   0.00148   0.03400   0.09189   0.12549  -0.57117
   D191       0.78501   0.00329  -0.02332   0.06284   0.03639   0.82141
   D192      -2.37513   0.00053  -0.00318   0.01821   0.00957  -2.36556
   D193      -1.27339   0.00109  -0.00968   0.01563   0.00688  -1.26651
   D194       1.84965  -0.00168   0.01046  -0.02900  -0.01994   1.82971
   D195       2.96880   0.00260   0.00497   0.04372   0.04955   3.01835
   D196      -0.19134  -0.00016   0.02511  -0.00091   0.02273  -0.16861
   D197       0.84180  -0.00246  -0.00678  -0.03829  -0.05640   0.78540
   D198      -2.28010   0.00045  -0.02836   0.00900  -0.02836  -2.30846
   D199      -0.02232   0.00170  -0.01785   0.02663   0.00938  -0.01293
   D200      -2.99746   0.00187  -0.02245   0.02777   0.00592  -2.99154
   D201       3.10045  -0.00107   0.00296  -0.01793  -0.01557   3.08488
   D202       0.12530  -0.00090  -0.00164  -0.01679  -0.01903   0.10627
   D203       2.22955  -0.00253   0.06826  -0.00086   0.06926   2.29881
   D204      -2.47056  -0.00719   0.04088  -0.05715  -0.02062  -2.49118
   D205       0.53389  -0.00267   0.12379   0.00751   0.12294   0.65682
   D206      -1.24978   0.00310   0.08715   0.05928   0.14396  -1.10582
   D207      -2.27744  -0.00011   0.00162  -0.00130   0.00034  -2.27710
   D208      -0.18845  -0.00004   0.00226  -0.00017   0.00209  -0.18635
   D209       1.88872  -0.00012   0.00186  -0.00138   0.00046   1.88918
   D210       1.02896   0.00006  -0.00282  -0.00020  -0.00301   1.02595
   D211       3.11795   0.00014  -0.00218   0.00093  -0.00125   3.11670
   D212      -1.08807   0.00006  -0.00258  -0.00029  -0.00289  -1.09095
         Item               Value     Threshold  Converged?
 Maximum Force            0.012521     0.000450     NO 
 RMS     Force            0.001930     0.000300     NO 
 Maximum Displacement     1.178557     0.001800     NO 
 RMS     Displacement     0.209208     0.001200     NO 
 Predicted change in Energy=-9.325932D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.275309    2.816040   -3.123609
      2          6           0        3.683686    1.405529   -3.380954
      3          6           0        2.348619    1.166378   -2.731118
      4          6           0        1.947853    0.324203   -1.702916
      5          7           0        1.182053    1.847660   -3.112638
      6          6           0        0.142229    1.402973   -2.326325
      7          7           0        0.572129    0.468704   -1.467861
      8          6           0        5.315895    0.976325    0.225274
      9          6           0        5.893566    0.142272    1.390012
     10          6           0        5.359217   -1.316642    1.407409
     11          6           0        3.843877   -1.325292    1.526237
     12          8           0        3.235707   -0.790499    2.497179
     13          8           0        3.185352   -1.888322    0.484736
     14          6           0        0.098781    5.360477    2.086205
     15          6           0       -0.259705    4.400115    3.239298
     16          6           0       -0.444367    2.969919    2.803265
     17          6           0       -0.543871    2.356203    1.562585
     18          7           0       -0.556144    1.921047    3.723600
     19          6           0       -0.729222    0.749049    3.031867
     20          7           0       -0.736805    0.972262    1.713436
     21          6           0       -4.615049    3.888127   -1.408489
     22          6           0       -5.033314    2.510132   -1.964527
     23          6           0       -3.998270    1.456087   -1.682118
     24          6           0       -2.917322    1.441495   -0.816202
     25          7           0       -3.983378    0.191953   -2.290439
     26          6           0       -2.938945   -0.534642   -1.766635
     27          7           0       -2.287874    0.192493   -0.856866
     28          1           0        5.252733    2.909512   -3.611314
     29          1           0        4.406868    2.990623   -2.049975
     30          1           0        3.625967    3.607863   -3.521265
     31          1           0        4.380794    0.648086   -3.005603
     32          1           0        3.607162    1.242192   -4.466704
     33          1           0        2.545554   -0.376320   -1.140913
     34          1           0        1.116851    2.537790   -3.849328
     35          1           0       -0.871923    1.752296   -2.425966
     36          1           0        4.227081    1.074710    0.309509
     37          1           0        5.546445    0.509082   -0.742654
     38          1           0        5.744496    1.987689    0.221842
     39          1           0        6.989456    0.113179    1.317570
     40          1           0        5.636919    0.619966    2.343642
     41          1           0        5.641251   -1.839437    0.488171
     42          1           0        5.784704   -1.858330    2.262809
     43          1           0        1.037405    5.064959    1.601798
     44          1           0        0.219782    6.378988    2.470654
     45          1           0       -0.691778    5.382458    1.325083
     46          1           0        0.526250    4.446269    4.007657
     47          1           0       -1.182616    4.755799    3.722202
     48          1           0       -0.453118    2.816140    0.593116
     49          1           0       -0.514164    2.013120    4.730919
     50          1           0       -0.851647   -0.204962    3.514444
     51          1           0       -4.482174    3.850334   -0.320382
     52          1           0       -3.676014    4.230452   -1.860774
     53          1           0       -5.385832    4.637083   -1.622124
     54          1           0       -5.210516    2.583591   -3.047845
     55          1           0       -5.992380    2.219271   -1.510229
     56          1           0       -2.616659    2.211223   -0.132101
     57          1           0       -4.637788   -0.132725   -2.990590
     58          1           0       -2.680023   -1.541151   -2.048148
     59          8           0        0.917512   -1.292197    1.042658
     60          1           0        1.212218   -0.838263    1.859331
     61          1           0        2.087330   -1.664512    0.585815
     62          6           0       -2.945339   -2.840628    1.596321
     63          8           0       -2.512956   -1.672627    1.421285
     64          7           0       -2.424145   -3.954227    0.936174
     65          6           0       -1.001161   -4.108049    0.599538
     66          6           0       -0.472906   -3.547380   -0.726687
     67          8           0       -0.732559   -2.380579   -1.157463
     68          7           0        0.356278   -4.369770   -1.412697
     69          1           0       -0.399507   -3.545653    1.333998
     70          1           0       -0.749321   -5.169678    0.697385
     71          1           0       -3.059494   -4.711109    0.709988
     72          1           0        0.579932   -5.275434   -1.013004
     73          6           0        1.108911   -3.948589   -2.608170
     74          1           0        0.970841   -4.673083   -3.417733
     75          1           0        0.731413   -2.973646   -2.921437
     76          1           0        2.175988   -3.856621   -2.371681
     77          6           0       -4.159933   -3.075510    2.481928
     78          1           0       -3.847931   -2.885035    3.516417
     79          1           0       -4.970866   -2.372688    2.257002
     80          1           0       -4.524083   -4.104798    2.423018
     81         29           0       -0.641383   -0.526477    0.157522
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0907685      0.0743650      0.0640590
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5136.6500829324 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33935 LenP2D=  122751.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.47D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998289    0.015662   -0.000986    0.056336 Ang=   6.71 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(UB3LYP) =  -1950.45286676     A.U. after   24 cycles
            NFock= 24  Conv=0.27D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7518,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33935 LenP2D=  122751.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000376762    0.001030399   -0.000885843
      3        6          -0.000571856   -0.000866290    0.000202741
      4        6          -0.000108404    0.002790412   -0.001280686
      5        7          -0.000206557    0.000909183    0.000683180
      6        6           0.000983950    0.000174464   -0.002416886
      7        7          -0.001769957   -0.002778629    0.003296066
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.001168774    0.000540046    0.000039762
     10        6           0.000394507   -0.000453276   -0.001045032
     11        6          -0.000406203    0.000307222   -0.001049212
     12        8          -0.000498511   -0.000111523    0.000855783
     13        8          -0.002768996   -0.003693391   -0.000830785
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000354560   -0.000384143   -0.000015883
     16        6          -0.002139454   -0.000827981   -0.000783356
     17        6           0.000055633   -0.003830473   -0.001291221
     18        7           0.001972665   -0.000703709   -0.000942826
     19        6           0.003794704    0.006774582    0.001095482
     20        7          -0.004574019   -0.002869222    0.001707419
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000731772   -0.000310770    0.000343915
     23        6          -0.001249956   -0.000641050   -0.001800904
     24        6           0.004163078    0.001718182    0.006101893
     25        7           0.000235559    0.000633985    0.001319751
     26        6           0.002446773    0.003154753   -0.002660904
     27        7          -0.003080759    0.002777809   -0.001085703
     28        1          -0.000087533   -0.000204519    0.000157921
     29        1          -0.000216942   -0.000172898   -0.000012170
     30        1          -0.000154159   -0.000034271    0.000037619
     31        1           0.000086627   -0.000163964    0.000242974
     32        1           0.000287007    0.000231964   -0.000065011
     33        1          -0.000360359   -0.000904369   -0.000414841
     34        1           0.000016747   -0.000157930    0.000212121
     35        1          -0.000651128   -0.000160077    0.000090494
     36        1           0.000266863    0.000001749    0.000056820
     37        1           0.000185359   -0.000004749    0.000019588
     38        1          -0.000127713    0.000312698    0.000131250
     39        1           0.000130016    0.000122063    0.000238343
     40        1          -0.000366735    0.000110884    0.000295987
     41        1          -0.000353504    0.000695035   -0.000132223
     42        1          -0.000035590   -0.000756962    0.000214882
     43        1           0.000095930   -0.000090165    0.000072210
     44        1          -0.000119167   -0.000262974   -0.000076765
     45        1          -0.000083722    0.000150106    0.000034212
     46        1          -0.000415675   -0.000097972   -0.000418795
     47        1           0.000219391    0.000257064    0.000226575
     48        1          -0.000176132    0.000409513   -0.000873568
     49        1          -0.000160192    0.000463699   -0.000409271
     50        1           0.000532156    0.001446609   -0.001693774
     51        1           0.000008374   -0.000065076   -0.000034553
     52        1           0.000094211    0.000018224    0.000095725
     53        1           0.000054488    0.000151757   -0.000096474
     54        1          -0.000239176   -0.000322717    0.000211997
     55        1           0.000041935    0.000331766   -0.000466782
     56        1          -0.001556648   -0.000133704    0.001601001
     57        1          -0.000158468    0.000328937   -0.000248335
     58        1          -0.000315213   -0.000209254   -0.000082357
     59        8           0.015198988   -0.001771950   -0.010058420
     60        1          -0.000675093   -0.000268279    0.003979355
     61        1           0.002062855    0.006275823    0.002668507
     62        6           0.014868824   -0.007007605   -0.015616731
     63        8          -0.016807607    0.006425360    0.007845725
     64        7          -0.005382228   -0.006325596    0.003720610
     65        6          -0.005818482   -0.006415038    0.008058871
     66        6           0.004821211   -0.001141137   -0.009804000
     67        8           0.005792178   -0.001870584    0.008722969
     68        7          -0.004347564    0.005034126   -0.001497760
     69        1           0.003411396    0.002437547    0.001523938
     70        1          -0.000708301   -0.000056840   -0.000530078
     71        1          -0.001905143    0.004758220    0.005362847
     72        1           0.000512924   -0.000163092   -0.001295628
     73        6          -0.000351582   -0.000058149    0.001114762
     74        1          -0.000082998    0.000316640   -0.000049875
     75        1          -0.000260003    0.000055635   -0.000056529
     76        1           0.000307223   -0.000046430   -0.000422327
     77        6          -0.000319309    0.003175595   -0.001009158
     78        1           0.000809272    0.000868472    0.000709276
     79        1          -0.002497200    0.000392394   -0.001922001
     80        1           0.001893732    0.000373624    0.000422944
     81       29          -0.003522402   -0.008888746   -0.000078331
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.016807607 RMS     0.003088797

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010813942 RMS     0.001819557
 Search for a local minimum.
 Step number   3 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 DE= -1.00D-02 DEPred=-9.33D-03 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 1.06D+00 DXNew= 8.4853D-01 3.1931D+00
 Trust test= 1.07D+00 RLast= 1.06D+00 DXMaxT set to 8.49D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00252   0.00329   0.00493   0.00544   0.00692
     Eigenvalues ---    0.00708   0.00711   0.00724   0.00789   0.00938
     Eigenvalues ---    0.01071   0.01125   0.01219   0.01269   0.01283
     Eigenvalues ---    0.01372   0.01380   0.01401   0.01408   0.01578
     Eigenvalues ---    0.01657   0.01697   0.01726   0.01820   0.01831
     Eigenvalues ---    0.01833   0.01898   0.01914   0.01937   0.01955
     Eigenvalues ---    0.02053   0.02081   0.02106   0.02123   0.02173
     Eigenvalues ---    0.02236   0.02281   0.02284   0.02296   0.02339
     Eigenvalues ---    0.02884   0.03062   0.03350   0.03523   0.03674
     Eigenvalues ---    0.03813   0.03952   0.04285   0.04422   0.04771
     Eigenvalues ---    0.05025   0.05138   0.05306   0.05366   0.05379
     Eigenvalues ---    0.05387   0.05389   0.05410   0.05443   0.05481
     Eigenvalues ---    0.05507   0.05536   0.05546   0.05730   0.06300
     Eigenvalues ---    0.06734   0.06821   0.07089   0.07350   0.07498
     Eigenvalues ---    0.07557   0.07625   0.08250   0.08675   0.09015
     Eigenvalues ---    0.09251   0.09543   0.09651   0.09789   0.10074
     Eigenvalues ---    0.10632   0.10990   0.11825   0.12151   0.12325
     Eigenvalues ---    0.12720   0.12885   0.12937   0.13032   0.13387
     Eigenvalues ---    0.13649   0.14081   0.14901   0.15412   0.15872
     Eigenvalues ---    0.15907   0.15945   0.15982   0.15990   0.15992
     Eigenvalues ---    0.15993   0.15997   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16127   0.16619   0.17675
     Eigenvalues ---    0.18059   0.18364   0.18680   0.19711   0.21507
     Eigenvalues ---    0.21797   0.22045   0.22155   0.22315   0.22756
     Eigenvalues ---    0.22796   0.22823   0.23006   0.23428   0.23479
     Eigenvalues ---    0.23693   0.24289   0.24496   0.24825   0.24964
     Eigenvalues ---    0.24975   0.24981   0.25382   0.25409   0.27141
     Eigenvalues ---    0.27489   0.28030   0.28053   0.28214   0.28853
     Eigenvalues ---    0.30000   0.30303   0.30654   0.31384   0.31486
     Eigenvalues ---    0.31753   0.33603   0.33653   0.33656   0.33661
     Eigenvalues ---    0.33661   0.33806   0.33837   0.33861   0.33883
     Eigenvalues ---    0.33906   0.33970   0.33975   0.33995   0.34031
     Eigenvalues ---    0.34048   0.34049   0.34085   0.34099   0.34100
     Eigenvalues ---    0.34162   0.34166   0.34169   0.34179   0.34180
     Eigenvalues ---    0.34210   0.34218   0.34243   0.34265   0.34637
     Eigenvalues ---    0.34853   0.35239   0.35946   0.36075   0.36191
     Eigenvalues ---    0.36323   0.36351   0.36384   0.36427   0.39170
     Eigenvalues ---    0.39551   0.39940   0.42375   0.42448   0.42646
     Eigenvalues ---    0.45163   0.45185   0.45320   0.45521   0.45587
     Eigenvalues ---    0.45592   0.45664   0.45667   0.47978   0.48544
     Eigenvalues ---    0.49158   0.49285   0.51160   0.53233   0.54823
     Eigenvalues ---    0.54855   0.54901   0.55498   0.71868   0.78921
     Eigenvalues ---    0.793821000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.08637694D-02 EMin= 2.29997509D-03
 Quartic linear search produced a step of -0.23745.
 Iteration  1 RMS(Cart)=  0.12139683 RMS(Int)=  0.00722703
 Iteration  2 RMS(Cart)=  0.02107713 RMS(Int)=  0.00046462
 Iteration  3 RMS(Cart)=  0.00050724 RMS(Int)=  0.00043812
 New curvilinear step failed, DQL= 4.84D-05 SP=-1.66D-03.
 ITry= 1 IFail=1 DXMaxC= 1.23D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11320300 RMS(Int)=  0.00613132
 Iteration  2 RMS(Cart)=  0.01655977 RMS(Int)=  0.00038383
 Iteration  3 RMS(Cart)=  0.00031362 RMS(Int)=  0.00037482
 New curvilinear step failed, DQL= 4.44D-05 SP=-1.04D-03.
 ITry= 2 IFail=1 DXMaxC= 1.11D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10418644 RMS(Int)=  0.00503885
 Iteration  2 RMS(Cart)=  0.01284962 RMS(Int)=  0.00032652
 Iteration  3 RMS(Cart)=  0.00018940 RMS(Int)=  0.00032348
 New curvilinear step failed, DQL= 3.74D-05 SP=-6.89D-04.
 ITry= 3 IFail=1 DXMaxC= 9.84D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09498530 RMS(Int)=  0.00402812
 Iteration  2 RMS(Cart)=  0.00966871 RMS(Int)=  0.00028510
 Iteration  3 RMS(Cart)=  0.00010556 RMS(Int)=  0.00028428
 New curvilinear step failed, DQL= 3.08D-05 SP=-4.38D-04.
 ITry= 4 IFail=1 DXMaxC= 8.63D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08572720 RMS(Int)=  0.00310952
 Iteration  2 RMS(Cart)=  0.00701164 RMS(Int)=  0.00025682
 Iteration  3 RMS(Cart)=  0.00005248 RMS(Int)=  0.00025665
 New curvilinear step failed, DQL= 2.46D-05 SP=-2.48D-04.
 ITry= 5 IFail=1 DXMaxC= 7.42D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07660119 RMS(Int)=  0.00229480
 Iteration  2 RMS(Cart)=  0.00487120 RMS(Int)=  0.00023902
 Iteration  3 RMS(Cart)=  0.00002192 RMS(Int)=  0.00023900
 Iteration  4 RMS(Cart)=  0.00000561 RMS(Int)=  0.00023900
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00023900
 ITry= 6 IFail=0 DXMaxC= 6.22D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62597  -0.00119  -0.00001   0.00000   0.00000  -8.62597
    Y1       -5.90251  -0.00004   0.00000   0.00000   0.00000  -5.90251
    Z1       -4.88164  -0.00053   0.00000   0.00000   0.00000  -4.88164
    X8      -10.12299   0.00103   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00053   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32694   0.00009   0.00000   0.00000   0.00000   0.32694
   X14       -1.25142   0.00023   0.00000   0.00000   0.00000  -1.25142
   Y14       -8.93547  -0.00047   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00007   0.00000   0.00000   0.00000   6.01582
   X21        7.85809   0.00047   0.00000   0.00000   0.00000   7.85809
   Y21       -8.93912   0.00071   0.00000   0.00000   0.00000  -8.93912
   Z21       -0.89221   0.00063   0.00000   0.00000   0.00000  -0.89221
    R1        2.93108   0.00009   0.00169   0.00292   0.00304   2.93412
    R2        2.07177   0.00003   0.00004   0.00014   0.00020   2.07198
    R3        2.07050   0.00000   0.00003   0.00003   0.00002   2.07053
    R4        2.07591  -0.00005  -0.00008  -0.00013  -0.00017   2.07575
    R5        2.84206  -0.00077   0.00110   0.00110   0.00156   2.84362
    R6        2.07058  -0.00015  -0.00016  -0.00021  -0.00026   2.07032
    R7        2.07989   0.00006  -0.00017   0.00018  -0.00008   2.07981
    R8        2.62330  -0.00033   0.00037   0.00120   0.00094   2.62424
    R9        2.65275  -0.00043  -0.00012  -0.00114  -0.00072   2.65203
   R10        2.65151   0.00114   0.00095   0.00223   0.00203   2.65354
   R11        2.03865  -0.00071  -0.00033  -0.00176  -0.00121   2.03744
   R12        2.60293  -0.00052  -0.00038   0.00057  -0.00015   2.60278
   R13        1.91156   0.00002   0.00010  -0.00002   0.00009   1.91166
   R14        2.53155   0.00045   0.00017   0.00030   0.00031   2.53186
   R15        2.03570  -0.00051   0.00005  -0.00091  -0.00040   2.03530
   R16        4.26964   0.00110  -0.02234   0.02714  -0.00885   4.26079
   R17        2.91898  -0.00011  -0.00050  -0.00210  -0.00142   2.91755
   R18        2.07207   0.00027   0.00033   0.00040   0.00049   2.07255
   R19        2.07729  -0.00005  -0.00014  -0.00004  -0.00012   2.07717
   R20        2.07575  -0.00017  -0.00021  -0.00040  -0.00049   2.07526
   R21        2.93624  -0.00043  -0.00235  -0.00407  -0.00430   2.93193
   R22        2.07618  -0.00014  -0.00003  -0.00027  -0.00016   2.07602
   R23        2.07308   0.00019   0.00007   0.00037   0.00025   2.07334
   R24        2.87242  -0.00020  -0.00083  -0.00114  -0.00143   2.87098
   R25        2.06824   0.00039   0.00024   0.00077   0.00063   2.06887
   R26        2.07541  -0.00040   0.00000  -0.00074  -0.00037   2.07504
   R27        2.38929   0.00055  -0.00131   0.00081  -0.00091   2.38839
   R28        2.56013  -0.00008   0.00034  -0.00073   0.00000   2.56013
   R29        2.12622   0.00250   0.00092   0.00539   0.00356   2.12978
   R30        2.91559  -0.00008   0.00116   0.00125   0.00173   2.91732
   R31        2.07267  -0.00014  -0.00018  -0.00015  -0.00035   2.07233
   R32        2.06993   0.00019   0.00006   0.00028   0.00026   2.07019
   R33        2.07420  -0.00012  -0.00009  -0.00022  -0.00013   2.07407
   R34        2.84696  -0.00013   0.00099   0.00080   0.00133   2.84830
   R35        2.07890  -0.00001   0.00005  -0.00006   0.00002   2.07891
   R36        2.07996   0.00022  -0.00004   0.00031   0.00011   2.08008
   R37        2.62246  -0.00049  -0.00010  -0.00073  -0.00045   2.62200
   R38        2.64537   0.00360   0.00165   0.00391   0.00360   2.64898
   R39        2.65590   0.00075   0.00005   0.00033   0.00017   2.65607
   R40        2.03499   0.00044  -0.00006   0.00050   0.00019   2.03518
   R41        2.59246   0.00076   0.00080   0.00224   0.00189   2.59435
   R42        1.91314  -0.00032   0.00004  -0.00032  -0.00012   1.91302
   R43        2.52697  -0.00062   0.00099  -0.00197  -0.00002   2.52695
   R44        2.03355   0.00113   0.00091   0.00091   0.00136   2.03491
   R45        4.08644  -0.00342  -0.03025  -0.00117  -0.03090   4.05554
   R46        2.91716   0.00019  -0.00095   0.00011  -0.00088   2.91628
   R47        2.07273  -0.00005   0.00002  -0.00007   0.00003   2.07276
   R48        2.07314  -0.00012  -0.00008  -0.00011  -0.00019   2.07295
   R49        2.07068  -0.00009  -0.00007  -0.00012  -0.00012   2.07056
   R50        2.84219  -0.00003  -0.00019  -0.00128  -0.00083   2.84136
   R51        2.07902  -0.00013   0.00002  -0.00024  -0.00010   2.07892
   R52        2.07938  -0.00004  -0.00004  -0.00004  -0.00006   2.07932
   R53        2.61744   0.00036   0.00060  -0.00078   0.00020   2.61764
   R54        2.65122   0.00168   0.00027   0.00137   0.00096   2.65218
   R55        2.64417   0.00002   0.00024  -0.00151  -0.00053   2.64364
   R56        2.02728   0.00189   0.00097   0.00197   0.00196   2.02924
   R57        2.60011  -0.00035  -0.00109   0.00066  -0.00074   2.59937
   R58        1.91216   0.00010   0.00017   0.00008   0.00021   1.91237
   R59        2.52142   0.00234   0.00082   0.00158   0.00161   2.52304
   R60        2.03473  -0.00010   0.00007  -0.00010   0.00002   2.03475
   R61        3.89890  -0.00521  -0.01986  -0.01089  -0.02530   3.87360
   R62        1.85141   0.00394   0.00070   0.00502   0.00321   1.85462
   R63        2.47532   0.00136   0.00011   0.00711   0.00361   2.47893
   R64        3.68373  -0.01081  -0.00619  -0.02464  -0.01856   3.66516
   R65        2.37672   0.00008   0.00357   0.00559   0.00644   2.38316
   R66        2.63719  -0.00837  -0.00458  -0.00193  -0.00539   2.63180
   R67        2.87506  -0.00008  -0.00007   0.00035   0.00011   2.87517
   R68        4.78573  -0.00441  -0.07630   0.02555  -0.06356   4.72217
   R69        2.77852  -0.00348  -0.00372  -0.00550  -0.00631   2.77221
   R70        1.91572  -0.00063  -0.00020  -0.00041  -0.00041   1.91531
   R71        2.89830   0.00224   0.00292   0.00760   0.00668   2.90498
   R72        2.08531  -0.00150  -0.00633  -0.00819  -0.01043   2.07488
   R73        2.07014   0.00011   0.00087   0.00080   0.00127   2.07141
   R74        2.40108   0.00212   0.00484   0.00435   0.00684   2.40791
   R75        2.55950   0.00644  -0.00134   0.00826   0.00279   2.56229
   R76        4.29895  -0.00304  -0.04963   0.03166  -0.03387   4.26508
   R77        1.91787  -0.00041  -0.00021  -0.00094  -0.00068   1.91719
   R78        2.78567  -0.00032  -0.00037  -0.00156  -0.00115   2.78452
   R79        2.06953   0.00017   0.00025   0.00046   0.00048   2.07001
   R80        2.06245  -0.00011   0.00005  -0.00023  -0.00007   2.06238
   R81        2.07271  -0.00039  -0.00076  -0.00125  -0.00138   2.07133
   R82        2.07336   0.00053  -0.00037   0.00115   0.00021   2.07357
   R83        2.07196  -0.00190  -0.00024  -0.00287  -0.00167   2.07028
   R84        2.06621   0.00103   0.00047   0.00131   0.00113   2.06734
    A1        1.92174   0.00028   0.00072   0.00115   0.00128   1.92302
    A2        1.93187   0.00028   0.00022   0.00107   0.00080   1.93267
    A3        1.94977   0.00010   0.00008   0.00029   0.00027   1.95004
    A4        1.89154  -0.00031  -0.00053  -0.00127  -0.00122   1.89032
    A5        1.88021  -0.00022  -0.00048  -0.00093  -0.00100   1.87921
    A6        1.88687  -0.00017  -0.00006  -0.00045  -0.00026   1.88661
    A7        1.99491  -0.00189  -0.00059  -0.00100  -0.00128   1.99363
    A8        1.90618   0.00055  -0.00038   0.00118   0.00028   1.90646
    A9        1.90196   0.00072   0.00077   0.00010   0.00088   1.90284
   A10        1.88266   0.00057  -0.00032   0.00037  -0.00009   1.88257
   A11        1.91870   0.00036  -0.00003  -0.00184  -0.00090   1.91780
   A12        1.85415  -0.00019   0.00062   0.00139   0.00130   1.85545
   A13        2.30876   0.00017  -0.00002   0.00198   0.00101   2.30977
   A14        2.14491  -0.00028   0.00031  -0.00083  -0.00016   2.14475
   A15        1.82949   0.00011  -0.00034  -0.00113  -0.00086   1.82863
   A16        1.92268  -0.00031  -0.00003   0.00135   0.00059   1.92326
   A17        2.23934  -0.00062  -0.00017  -0.00374  -0.00201   2.23733
   A18        2.12096   0.00094   0.00025   0.00255   0.00155   2.12250
   A19        1.89180   0.00064   0.00067   0.00106   0.00117   1.89297
   A20        2.19273  -0.00023  -0.00032  -0.00040  -0.00050   2.19223
   A21        2.19857  -0.00040  -0.00033  -0.00066  -0.00064   2.19792
   A22        1.92699  -0.00035  -0.00011   0.00084   0.00031   1.92731
   A23        2.15700  -0.00013   0.00068  -0.00164  -0.00013   2.15688
   A24        2.19881   0.00049  -0.00048   0.00094   0.00001   2.19881
   A25        1.85367  -0.00007  -0.00015  -0.00189  -0.00107   1.85259
   A26        2.21650  -0.00133   0.00391  -0.00066   0.00366   2.22016
   A27        2.20908   0.00147  -0.00408   0.00443  -0.00197   2.20711
   A28        1.94108  -0.00003  -0.00010   0.00014  -0.00005   1.94104
   A29        1.93479   0.00019   0.00017   0.00085   0.00052   1.93531
   A30        1.93220  -0.00045  -0.00037  -0.00197  -0.00136   1.93084
   A31        1.89025  -0.00007  -0.00019  -0.00021  -0.00030   1.88995
   A32        1.88082   0.00022   0.00043   0.00058   0.00080   1.88162
   A33        1.88260   0.00015   0.00008   0.00066   0.00043   1.88303
   A34        1.96798   0.00171  -0.00187  -0.00056  -0.00201   1.96596
   A35        1.91518  -0.00044   0.00080  -0.00043   0.00057   1.91575
   A36        1.91014  -0.00028   0.00118   0.00333   0.00276   1.91290
   A37        1.89537  -0.00071   0.00050  -0.00216  -0.00062   1.89475
   A38        1.89512  -0.00044   0.00064   0.00221   0.00171   1.89683
   A39        1.87780   0.00009  -0.00124  -0.00251  -0.00247   1.87533
   A40        1.92737   0.00125  -0.00151   0.00269  -0.00028   1.92708
   A41        1.92888   0.00036   0.00168   0.00418   0.00382   1.93270
   A42        1.91622  -0.00125  -0.00107  -0.00674  -0.00444   1.91178
   A43        1.89636  -0.00014   0.00239   0.00496   0.00487   1.90123
   A44        1.89920  -0.00040  -0.00063  -0.00382  -0.00249   1.89671
   A45        1.89519   0.00015  -0.00087  -0.00133  -0.00154   1.89365
   A46        2.13786  -0.00086   0.00142  -0.00033   0.00112   2.13898
   A47        2.01181  -0.00019  -0.00098  -0.00133  -0.00164   2.01016
   A48        2.13216   0.00109  -0.00043   0.00405   0.00146   2.13362
   A49        1.89930   0.00383   0.00170   0.01798   0.01041   1.90971
   A50        1.94036   0.00002  -0.00061   0.00028  -0.00040   1.93996
   A51        1.91999   0.00036   0.00041   0.00164   0.00121   1.92120
   A52        1.94267  -0.00017  -0.00006  -0.00069  -0.00042   1.94225
   A53        1.88705  -0.00017   0.00025  -0.00072  -0.00009   1.88696
   A54        1.89179   0.00000   0.00003  -0.00044  -0.00017   1.89162
   A55        1.88002  -0.00005   0.00000  -0.00011  -0.00014   1.87989
   A56        1.98568  -0.00060  -0.00005  -0.00121  -0.00078   1.98489
   A57        1.90697  -0.00020  -0.00150   0.00111  -0.00097   1.90600
   A58        1.89819   0.00052   0.00113  -0.00100   0.00075   1.89894
   A59        1.90662   0.00027  -0.00130   0.00127  -0.00062   1.90600
   A60        1.90814   0.00000   0.00096  -0.00168   0.00015   1.90829
   A61        1.85362   0.00005   0.00081   0.00171   0.00165   1.85526
   A62        2.32866  -0.00079  -0.00127  -0.00316  -0.00289   2.32577
   A63        2.13034   0.00061   0.00132   0.00378   0.00325   2.13358
   A64        1.82419   0.00019  -0.00009  -0.00062  -0.00036   1.82383
   A65        1.92768  -0.00269  -0.00181  -0.00373  -0.00371   1.92397
   A66        2.22678   0.00215   0.00364   0.00363   0.00547   2.23224
   A67        2.12795   0.00050  -0.00177  -0.00025  -0.00188   2.12607
   A68        1.89513   0.00149   0.00212   0.00373   0.00394   1.89907
   A69        2.19284  -0.00030  -0.00097  -0.00059  -0.00121   2.19163
   A70        2.19522  -0.00119  -0.00125  -0.00314  -0.00277   2.19245
   A71        1.93398  -0.00391  -0.00406  -0.00759  -0.00783   1.92615
   A72        2.14791   0.00398   0.00857   0.00757   0.01250   2.16042
   A73        2.20122  -0.00007  -0.00472  -0.00009  -0.00461   2.19661
   A74        1.84358   0.00493   0.00388   0.00844   0.00812   1.85170
   A75        2.21328   0.00091  -0.00567   0.00286  -0.00428   2.20900
   A76        2.20615  -0.00582   0.00047  -0.00673  -0.00281   2.20334
   A77        1.93842   0.00010   0.00068   0.00000   0.00065   1.93907
   A78        1.94117   0.00012  -0.00004   0.00050   0.00024   1.94141
   A79        1.92764  -0.00028  -0.00062  -0.00109  -0.00117   1.92647
   A80        1.89236  -0.00006  -0.00033   0.00027  -0.00019   1.89217
   A81        1.87777   0.00006   0.00001   0.00015   0.00005   1.87783
   A82        1.88435   0.00007   0.00030   0.00019   0.00042   1.88478
   A83        1.95141   0.00084   0.00156  -0.00143   0.00084   1.95225
   A84        1.91635  -0.00087  -0.00120  -0.00160  -0.00203   1.91432
   A85        1.90012   0.00049   0.00101   0.00272   0.00243   1.90255
   A86        1.92041  -0.00008  -0.00158   0.00071  -0.00122   1.91918
   A87        1.91457  -0.00050   0.00056  -0.00001   0.00056   1.91514
   A88        1.85855   0.00008  -0.00045  -0.00032  -0.00061   1.85795
   A89        2.29407  -0.00033   0.00251  -0.00502   0.00005   2.29412
   A90        2.16199  -0.00029  -0.00291   0.00340  -0.00117   2.16082
   A91        1.82688   0.00062   0.00045   0.00148   0.00113   1.82801
   A92        1.92017  -0.00145  -0.00155  -0.00163  -0.00249   1.91768
   A93        2.22664   0.00201   0.00509   0.00444   0.00735   2.23399
   A94        2.13284  -0.00038  -0.00278  -0.00004  -0.00277   2.13008
   A95        1.89527   0.00081   0.00093   0.00102   0.00140   1.89667
   A96        2.19232  -0.00001  -0.00027   0.00089   0.00018   2.19250
   A97        2.19555  -0.00079  -0.00065  -0.00178  -0.00154   2.19401
   A98        1.92004  -0.00202  -0.00134  -0.00355  -0.00317   1.91687
   A99        2.18541   0.00115   0.00225   0.00136   0.00293   2.18834
   A100       2.17773   0.00087  -0.00091   0.00215   0.00017   2.17790
   A101       1.86164   0.00215   0.00169   0.00445   0.00386   1.86550
   A102       2.28599  -0.00412  -0.00899  -0.00668  -0.01226   2.27373
   A103       2.13498   0.00199   0.00703   0.00277   0.00847   2.14345
   A104       1.72519  -0.00034   0.00721  -0.01001   0.00213   1.72732
   A105       2.02312   0.00026  -0.00509  -0.00077  -0.00524   2.01788
   A106       2.30161   0.00050   0.00157   0.02276   0.01272   2.31433
   A107       2.14937  -0.00230  -0.00139  -0.00265  -0.00238   2.14699
   A108       2.09306   0.00604   0.00451   0.01279   0.01030   2.10335
   A109       2.03791  -0.00344  -0.00252  -0.00451  -0.00540   2.03251
   A110       2.40955  -0.00047  -0.01998   0.01664  -0.01112   2.39843
   A111       2.15703   0.00317  -0.00093   0.01366   0.00660   2.16363
   A112       2.05698  -0.00099   0.00186  -0.00558  -0.00122   2.05576
   A113       2.06844  -0.00224  -0.00076  -0.00859  -0.00531   2.06313
   A114       2.08642  -0.00360  -0.01818  -0.01490  -0.02688   2.05953
   A115       1.89860  -0.00062  -0.00283   0.00242  -0.00121   1.89739
   A116       1.87908   0.00066   0.00545  -0.00710   0.00220   1.88128
   A117       1.77362   0.00558   0.00893   0.01943   0.01939   1.79301
   A118       1.93085  -0.00085   0.00502   0.00264   0.00646   1.93731
   A119       1.88506  -0.00085   0.00268   0.00008   0.00264   1.88770
   A120       2.16335  -0.00144  -0.01187  -0.02603  -0.02528   2.13808
   A121       2.01182  -0.00218   0.00483   0.00575   0.00784   2.01966
   A122       2.10711   0.00352   0.00722   0.01774   0.01614   2.12325
   A123       2.14633  -0.00440  -0.01785   0.00895  -0.01272   2.13360
   A124       2.06835   0.00061  -0.00118   0.00261   0.00012   2.06847
   A125       2.15297   0.00024   0.00256   0.00132   0.00321   2.15618
   A126       2.05087  -0.00083  -0.00146  -0.00293  -0.00293   2.04794
   A127       1.92422  -0.00033  -0.00054  -0.00110  -0.00108   1.92314
   A128       1.88747   0.00035   0.00075   0.00163   0.00157   1.88904
   A129       1.92391   0.00040  -0.00319   0.00023  -0.00308   1.92083
   A130       1.91258   0.00008  -0.00046   0.00076  -0.00008   1.91250
   A131       1.91507  -0.00025   0.00196  -0.00140   0.00127   1.91634
   A132       1.90021  -0.00024   0.00147  -0.00006   0.00144   1.90165
   A133       1.87027   0.00216   0.00605   0.00675   0.00944   1.87971
   A134       1.95205  -0.00462  -0.00812  -0.01423  -0.01523   1.93682
   A135       1.96043   0.00273   0.00310   0.00830   0.00729   1.96772
   A136       1.86760   0.00097   0.00085   0.00289   0.00227   1.86987
   A137       1.88487  -0.00125   0.00252  -0.00160   0.00176   1.88663
   A138       1.92415   0.00009  -0.00402  -0.00166  -0.00482   1.91933
   A139       1.80908   0.00000   0.01547  -0.00716   0.01206   1.82114
   A140       1.49215   0.00285   0.02229   0.00913   0.02682   1.51897
   A141       1.64101   0.00273   0.01011   0.01408   0.01719   1.65819
   A142       2.84133   0.00197  -0.01649   0.01673  -0.00779   2.83353
   A143       1.53547   0.00104  -0.01634   0.02832  -0.00254   1.53293
   A144       1.64789   0.00041   0.00350   0.00042   0.00473   1.65262
   A145       1.55162   0.00164  -0.00635   0.00312  -0.00483   1.54679
   A146       1.49273  -0.00066  -0.00544   0.00918  -0.00136   1.49136
   A147       1.38299  -0.00101  -0.03803   0.01171  -0.03154   1.35145
   A148       1.53862   0.00196   0.01455  -0.01255   0.00709   1.54571
   A149       1.75853  -0.00499   0.00446  -0.03625  -0.01417   1.74436
   A150       1.54517  -0.00520  -0.01829   0.00438  -0.01649   1.52868
   A151       1.46055   0.00025   0.01494  -0.03448  -0.00306   1.45749
   A152       3.20827  -0.00751  -0.01468  -0.19037  -0.11031   3.09795
   A153       3.34455   0.00104  -0.00087   0.02117   0.00952   3.35407
   A154       3.13316   0.00558   0.03240   0.02321   0.04400   3.17716
   A155       3.43187  -0.00222  -0.01581  -0.14521  -0.08817   3.34370
   A156       3.11070  -0.00289  -0.02324   0.01203  -0.01721   3.09349
   A157       3.19930   0.00346   0.00722   0.00921   0.01110   3.21039
    D1        3.12395   0.00007  -0.00034   0.00166   0.00049   3.12445
    D2        1.01343   0.00021   0.00075   0.00099   0.00126   1.01470
    D3       -1.00511  -0.00026  -0.00021  -0.00137  -0.00092  -1.00603
    D4        1.03287   0.00009  -0.00028   0.00181   0.00067   1.03355
    D5       -1.07765   0.00024   0.00081   0.00114   0.00145  -1.07620
    D6       -3.09619  -0.00023  -0.00015  -0.00123  -0.00074  -3.09693
    D7       -1.07080   0.00005  -0.00041   0.00144   0.00027  -1.07054
    D8        3.10186   0.00019   0.00068   0.00077   0.00104   3.10290
    D9        1.08332  -0.00028  -0.00028  -0.00159  -0.00115   1.08217
   D10       -1.96997  -0.00023   0.00439  -0.01394  -0.00259  -1.97255
   D11        1.16405  -0.00023   0.00052  -0.01115  -0.00507   1.15897
   D12        0.15354  -0.00035   0.00328  -0.01281  -0.00313   0.15040
   D13       -2.99564  -0.00035  -0.00059  -0.01002  -0.00562  -3.00126
   D14        2.16814  -0.00007   0.00383  -0.01193  -0.00212   2.16602
   D15       -0.98103  -0.00007  -0.00004  -0.00914  -0.00461  -0.98564
   D16       -3.13563  -0.00023  -0.00687  -0.00587  -0.00984   3.13772
   D17       -0.01608  -0.00002  -0.00312   0.00218  -0.00206  -0.01813
   D18        0.01255  -0.00023  -0.00351  -0.00830  -0.00768   0.00487
   D19        3.13210  -0.00001   0.00024  -0.00024   0.00010   3.13220
   D20       -3.13923  -0.00002   0.00403  -0.00086   0.00362  -3.13561
   D21        0.01634  -0.00005   0.00159  -0.00069   0.00125   0.01759
   D22       -0.00344  -0.00002   0.00107   0.00129   0.00173  -0.00171
   D23       -3.13106  -0.00005  -0.00137   0.00145  -0.00065  -3.13170
   D24       -0.01711   0.00040   0.00468   0.01232   0.01086  -0.00625
   D25       -3.06793  -0.00041   0.00840  -0.00959   0.00357  -3.06436
   D26       -3.13841   0.00022   0.00123   0.00499   0.00372  -3.13469
   D27        0.09395  -0.00059   0.00495  -0.01691  -0.00356   0.09039
   D28       -0.00729   0.00028   0.00186   0.00650   0.00511  -0.00218
   D29       -3.12064  -0.00006  -0.00400   0.00139  -0.00331  -3.12396
   D30        3.12027   0.00031   0.00431   0.00634   0.00749   3.12776
   D31        0.00691  -0.00002  -0.00155   0.00123  -0.00093   0.00598
   D32        0.01474  -0.00041  -0.00396  -0.01140  -0.00965   0.00509
   D33        3.06607   0.00020  -0.00702   0.01005  -0.00206   3.06401
   D34        3.12727  -0.00008   0.00208  -0.00620  -0.00099   3.12628
   D35       -0.10459   0.00053  -0.00098   0.01525   0.00661  -0.09798
   D36        1.69109  -0.00018  -0.00667   0.00305  -0.00520   1.68590
   D37       -2.96089   0.00093   0.00298   0.00612   0.00567  -2.95522
   D38        0.12300  -0.00253  -0.00424  -0.00309  -0.00543   0.11757
   D39       -2.48246   0.00150  -0.00599   0.04924   0.01873  -2.46373
   D40       -1.41960   0.00272   0.01656  -0.00898   0.01201  -1.40759
   D41       -1.34191  -0.00102  -0.00260  -0.02277  -0.01404  -1.35595
   D42        0.28929   0.00008   0.00706  -0.01970  -0.00316   0.28612
   D43       -2.91001  -0.00338  -0.00016  -0.02891  -0.01426  -2.92427
   D44        0.76772   0.00066  -0.00191   0.02342   0.00989   0.77761
   D45        1.83058   0.00187   0.02064  -0.03480   0.00317   1.83375
   D46        1.08933   0.00021  -0.00049   0.00601   0.00245   1.09178
   D47       -3.07872   0.00015  -0.00055   0.00256   0.00071  -3.07801
   D48       -1.02194  -0.00016  -0.00088   0.00123  -0.00032  -1.02226
   D49       -1.01478   0.00020  -0.00029   0.00561   0.00251  -1.01228
   D50        1.10035   0.00013  -0.00035   0.00216   0.00077   1.10112
   D51       -3.12605  -0.00018  -0.00069   0.00083  -0.00026  -3.12631
   D52       -3.10337   0.00018  -0.00026   0.00552   0.00252  -3.10085
   D53       -0.98824   0.00012  -0.00031   0.00207   0.00078  -0.98745
   D54        1.06855  -0.00020  -0.00065   0.00074  -0.00025   1.06830
   D55       -1.02871  -0.00062  -0.00298  -0.01326  -0.00955  -1.03826
   D56        1.07009   0.00026   0.00012  -0.00260  -0.00113   1.06896
   D57       -3.12291  -0.00012  -0.00058  -0.00592  -0.00348  -3.12639
   D58        3.12811  -0.00069  -0.00311  -0.01082  -0.00852   3.11958
   D59       -1.05627   0.00019  -0.00001  -0.00016  -0.00011  -1.05638
   D60        1.03391  -0.00019  -0.00072  -0.00348  -0.00245   1.03146
   D61        1.09109  -0.00017  -0.00226  -0.00786  -0.00618   1.08492
   D62       -3.09329   0.00071   0.00084   0.00279   0.00224  -3.09105
   D63       -1.00311   0.00033   0.00013  -0.00053  -0.00011  -1.00321
   D64       -1.02452   0.00051   0.00885  -0.01593   0.00098  -1.02355
   D65        2.06207   0.00134   0.00915   0.03246   0.02541   2.08747
   D66        3.14045  -0.00063   0.00618  -0.02594  -0.00672   3.13373
   D67       -0.05615   0.00020   0.00648   0.02245   0.01771  -0.03844
   D68        1.07988  -0.00051   0.00623  -0.02500  -0.00622   1.07366
   D69       -2.11671   0.00032   0.00653   0.02340   0.01821  -2.09850
   D70       -2.95474  -0.00125  -0.00467  -0.06808  -0.03844  -2.99318
   D71        0.13205  -0.00049  -0.00430  -0.02002  -0.01411   0.11794
   D72       -0.01081   0.00132  -0.01528   0.08546   0.02796   0.01715
   D73        2.31069   0.00000  -0.01196   0.08580   0.03043   2.34112
   D74       -1.05042   0.00009   0.00204  -0.00287   0.00065  -1.04978
   D75        1.08530  -0.00012  -0.00076  -0.00123  -0.00141   1.08389
   D76        3.10156   0.00011   0.00000   0.00085   0.00043   3.10199
   D77       -3.14019   0.00005   0.00186  -0.00322   0.00022  -3.13997
   D78       -1.00447  -0.00016  -0.00095  -0.00158  -0.00184  -1.00631
   D79        1.01179   0.00007  -0.00018   0.00050   0.00000   1.01179
   D80        1.06052  -0.00002   0.00163  -0.00371  -0.00013   1.06039
   D81       -3.08694  -0.00023  -0.00118  -0.00208  -0.00219  -3.08913
   D82       -1.07068   0.00001  -0.00041   0.00001  -0.00035  -1.07103
   D83       -0.18540  -0.00022  -0.00374   0.01241   0.00236  -0.18304
   D84        2.95636  -0.00004  -0.00841   0.02938   0.00614   2.96251
   D85       -2.32132   0.00025  -0.00082   0.01086   0.00461  -2.31670
   D86        0.82044   0.00043  -0.00549   0.02783   0.00840   0.82884
   D87        1.94030   0.00003  -0.00160   0.00905   0.00290   1.94320
   D88       -1.20112   0.00022  -0.00627   0.02601   0.00668  -1.19444
   D89       -3.12256  -0.00073  -0.00830   0.00444  -0.00624  -3.12880
   D90        0.06133   0.00033  -0.00985   0.01383  -0.00292   0.05841
   D91        0.01889  -0.00090  -0.00422  -0.01041  -0.00955   0.00934
   D92       -3.08041   0.00017  -0.00577  -0.00102  -0.00623  -3.08664
   D93        3.12986   0.00057   0.00717  -0.00618   0.00416   3.13402
   D94       -0.01377   0.00000   0.00042  -0.00669  -0.00285  -0.01662
   D95       -0.01161   0.00071   0.00364   0.00655   0.00700  -0.00461
   D96        3.12795   0.00013  -0.00310   0.00604   0.00000   3.12795
   D97       -0.01915   0.00065   0.00322   0.01024   0.00846  -0.01069
   D98       -2.95596   0.00116   0.00907  -0.01186   0.00334  -2.95262
   D99        3.08296  -0.00029   0.00479   0.00160   0.00559   3.08855
   D100       0.14615   0.00022   0.01065  -0.02051   0.00047   0.14661
   D101       0.00006  -0.00034  -0.00179  -0.00037  -0.00201  -0.00195
   D102      -3.12969  -0.00024  -0.01541   0.00929  -0.01059  -3.14028
   D103      -3.13950   0.00024   0.00496   0.00013   0.00500  -3.13450
   D104       0.01394   0.00034  -0.00866   0.00979  -0.00359   0.01035
   D105       0.01143  -0.00018  -0.00083  -0.00591  -0.00384   0.00760
   D106       2.94934   0.00034  -0.00771   0.01754   0.00103   2.95037
   D107       3.14074  -0.00025   0.01287  -0.01586   0.00511  -3.13734
   D108      -0.20454   0.00027   0.00600   0.00759   0.00998  -0.19456
   D109       0.36729  -0.00042   0.01848  -0.01967   0.00846   0.37575
   D110      -1.14114  -0.00345  -0.00699  -0.02874  -0.02121  -1.16235
   D111       2.00569   0.00279   0.02709  -0.00441   0.02494   2.03063
   D112      -2.51682  -0.00234   0.03249  -0.04136   0.01118  -2.50565
   D113      -2.52852  -0.00122   0.02534  -0.04821   0.00121  -2.52731
   D114       2.24623  -0.00426  -0.00013  -0.05728  -0.02846   2.21777
   D115      -0.89013   0.00198   0.03395  -0.03294   0.01769  -0.87243
   D116       0.87055  -0.00314   0.03934  -0.06990   0.00393   0.87447
   D117      -1.05504  -0.00017  -0.00157  -0.00141  -0.00232  -1.05735
   D118       3.09147  -0.00003   0.00022  -0.00021   0.00010   3.09157
   D119       1.06307   0.00007   0.00085  -0.00049   0.00058   1.06365
   D120       1.05427  -0.00011  -0.00156  -0.00073  -0.00195   1.05231
   D121      -1.08241   0.00003   0.00023   0.00047   0.00046  -1.08195
   D122      -3.11081   0.00014   0.00086   0.00019   0.00095  -3.10986
   D123      -3.13697  -0.00013  -0.00162  -0.00088  -0.00204  -3.13901
   D124       1.00954   0.00001   0.00017   0.00031   0.00037   1.00992
   D125      -1.01886   0.00012   0.00080   0.00003   0.00086  -1.01800
   D126       0.25717   0.00060   0.00499  -0.00173   0.00418   0.26135
   D127      -2.91172   0.00054   0.00908  -0.00934   0.00449  -2.90723
   D128       2.39153   0.00001   0.00342  -0.00425   0.00130   2.39283
   D129      -0.77736  -0.00005   0.00751  -0.01186   0.00161  -0.77575
   D130      -1.85256  -0.00023   0.00228  -0.00422   0.00017  -1.85239
   D131       1.26174  -0.00029   0.00637  -0.01184   0.00048   1.26222
   D132       3.08286   0.00220   0.01062   0.03445   0.02787   3.11073
   D133       0.03091   0.00002  -0.00405  -0.00055  -0.00433   0.02658
   D134      -0.03531   0.00226   0.00713   0.04094   0.02763  -0.00768
   D135      -3.08726   0.00008  -0.00753   0.00593  -0.00457  -3.09183
   D136      -3.09994  -0.00130  -0.00765  -0.01856  -0.01700  -3.11694
   D137       0.03198  -0.00036  -0.00419  -0.00325  -0.00586   0.02612
   D138       0.02050  -0.00136  -0.00447  -0.02456  -0.01677   0.00373
   D139      -3.13076  -0.00041  -0.00100  -0.00925  -0.00563  -3.13639
   D140       0.03743  -0.00230  -0.00722  -0.04250  -0.02852   0.00891
   D141      -3.14089  -0.00181  -0.01307  -0.02520  -0.02589   3.11640
   D142       3.09508  -0.00010   0.00666  -0.00944   0.00202   3.09710
   D143      -0.08325   0.00039   0.00081   0.00786   0.00465  -0.07859
   D144       0.00209  -0.00002   0.00014  -0.00103  -0.00038   0.00170
   D145      -3.13713   0.00099   0.00062   0.01827   0.00974  -3.12738
   D146      -3.12981  -0.00098  -0.00333  -0.01639  -0.01155  -3.14136
   D147       0.01416   0.00004  -0.00285   0.00291  -0.00142   0.01274
   D148      -0.02374   0.00137   0.00424   0.02612   0.01735  -0.00640
   D149      -3.13252   0.00110   0.01015   0.01091   0.01549  -3.11703
   D150       3.11548   0.00037   0.00378   0.00692   0.00730   3.12278
   D151       0.00670   0.00009   0.00968  -0.00828   0.00544   0.01214
   D152      -1.46546  -0.00047   0.01082  -0.02959  -0.00422  -1.46969
   D153       0.33884  -0.00032   0.02810  -0.03625   0.00943   0.34827
   D154       1.81519  -0.00117   0.01691  -0.02583   0.00386   1.81905
   D155      -3.00334  -0.00127   0.02764  -0.05872  -0.00051  -3.00385
   D156       1.63449   0.00006   0.00390  -0.00999  -0.00141   1.63308
   D157      -2.84440   0.00021   0.02118  -0.01666   0.01225  -2.83215
   D158      -1.36805  -0.00065   0.00999  -0.00623   0.00668  -1.36137
   D159       0.09661  -0.00074   0.02072  -0.03912   0.00230   0.09891
   D160       1.79944   0.00054   0.02108  -0.00364   0.01936   1.81880
   D161      -0.00890   0.00043   0.00617   0.00336   0.00767  -0.00122
   D162      -1.49655   0.00062   0.01326  -0.00786   0.00943  -1.48712
   D163      -2.95018   0.00113   0.00211   0.02468   0.01485  -2.93533
   D164      -0.49908   0.00006   0.01283  -0.01559   0.00510  -0.49399
   D165      -2.30742  -0.00004  -0.00208  -0.00859  -0.00659  -2.31401
   D166       2.48811   0.00014   0.00501  -0.01982  -0.00483   2.48327
   D167       1.03448   0.00066  -0.00614   0.01272   0.00059   1.03507
   D168      -0.08350   0.00941  -0.03123   0.12042   0.02861  -0.05489
   D169      -3.14134   0.00509  -0.04482   0.03810  -0.02638   3.11547
   D170       0.61428  -0.00588   0.03525  -0.16231  -0.04644   0.56784
   D171      -2.56926  -0.00777   0.04436  -0.17700  -0.04457  -2.61383
   D172      -2.60861  -0.00127   0.04853  -0.08164   0.00718  -2.60143
   D173       0.49104  -0.00315   0.05765  -0.09633   0.00904   0.50008
   D174      -1.23238   0.00232   0.01509   0.02782   0.02910  -1.20328
   D175       0.80914   0.00227   0.01518   0.02758   0.02911   0.83825
   D176       2.98356   0.00092   0.00606   0.02073   0.01656   3.00012
   D177       1.98774  -0.00174   0.00235  -0.04937  -0.02248   1.96526
   D178      -2.25392  -0.00180   0.00243  -0.04962  -0.02248  -2.27640
   D179      -0.07950  -0.00315  -0.00668  -0.05647  -0.03503  -0.11453
   D180       1.48612   0.00055   0.05146  -0.05379   0.02511   1.51122
   D181      -2.64653   0.00200   0.05773  -0.01317   0.05123  -2.59530
   D182       1.97221   0.00135   0.04785  -0.01065   0.04295   2.01516
   D183      -1.11018   0.00397   0.04966  -0.00514   0.04726  -1.06292
   D184       0.41332  -0.00071   0.03358  -0.00305   0.03153   0.44486
   D185      -1.53379  -0.00408  -0.02340   0.02606  -0.01062  -1.54441
   D186       0.48960   0.00045  -0.02525   0.04394  -0.00352   0.48607
   D187       2.52821  -0.00052  -0.02062   0.04147   0.00015   2.52837
   D188       1.65001  -0.00221  -0.03257   0.04077  -0.01258   1.63743
   D189      -2.60979   0.00233  -0.03442   0.05865  -0.00549  -2.61528
   D190      -0.57117   0.00135  -0.02980   0.05618  -0.00181  -0.57298
   D191       0.82141   0.00430  -0.00864   0.11286   0.04761   0.86902
   D192      -2.36556   0.00181  -0.00227   0.04913   0.02286  -2.34270
   D193      -1.26651   0.00281  -0.00163   0.10315   0.04958  -1.21693
   D194       1.82971   0.00033   0.00473   0.03942   0.02482   1.85453
   D195       3.01835   0.00128  -0.01177   0.09216   0.03378   3.05214
   D196      -0.16861  -0.00120  -0.00540   0.02843   0.00903  -0.15958
   D197       0.78540  -0.00128   0.01339  -0.04395  -0.00715   0.77825
   D198      -2.30846   0.00148   0.00673   0.02348   0.01934  -2.28912
   D199      -0.01293   0.00207  -0.00223   0.04681   0.02131   0.00837
   D200      -2.99154   0.00194  -0.00141   0.03968   0.01856  -2.97298
   D201       3.08488  -0.00046   0.00370  -0.01591  -0.00438   3.08049
   D202       0.10627  -0.00060   0.00452  -0.02304  -0.00713   0.09914
   D203       2.29881  -0.00457  -0.01644  -0.05939  -0.04627   2.25254
   D204      -2.49118  -0.00181   0.00490  -0.05066  -0.01960  -2.51078
   D205       0.65682  -0.00746  -0.02919  -0.07252  -0.06422   0.59260
   D206      -1.10582  -0.00303  -0.03418  -0.03713  -0.05210  -1.15792
   D207      -2.27710   0.00001  -0.00008   0.00283   0.00133  -2.27577
   D208      -0.18635   0.00013  -0.00050   0.00409   0.00155  -0.18481
   D209       1.88918   0.00028  -0.00011   0.00514   0.00246   1.89164
   D210       1.02595  -0.00025   0.00071  -0.00472  -0.00164   1.02431
   D211       3.11670  -0.00013   0.00030  -0.00345  -0.00142   3.11528
   D212      -1.09095   0.00002   0.00069  -0.00240  -0.00051  -1.09146
         Item               Value     Threshold  Converged?
 Maximum Force            0.010794     0.000450     NO 
 RMS     Force            0.001841     0.000300     NO 
 Maximum Displacement     0.621709     0.001800     NO 
 RMS     Displacement     0.078878     0.001200     NO 
 Predicted change in Energy=-5.195520D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.174654    3.060157   -3.015763
      2          6           0        3.661648    1.622055   -3.297653
      3          6           0        2.325825    1.310602   -2.678836
      4          6           0        1.943952    0.438999   -1.667432
      5          7           0        1.136287    1.939859   -3.077023
      6          6           0        0.102737    1.440236   -2.315976
      7          7           0        0.558886    0.523119   -1.452324
      8          6           0        5.251830    1.215409    0.318751
      9          6           0        5.922031    0.287201    1.354558
     10          6           0        5.421225   -1.177944    1.255906
     11          6           0        3.919956   -1.241046    1.480311
     12          8           0        3.372935   -0.826593    2.541624
     13          8           0        3.202984   -1.740209    0.444855
     14          6           0       -0.187345    5.324655    2.171213
     15          6           0       -0.518294    4.329824    3.304366
     16          6           0       -0.638802    2.900718    2.840743
     17          6           0       -0.696710    2.309595    1.586792
     18          7           0       -0.724517    1.827798    3.738784
     19          6           0       -0.834114    0.660467    3.024574
     20          7           0       -0.826794    0.915704    1.711975
     21          6           0       -4.778842    3.695253   -1.415442
     22          6           0       -5.139537    2.305413   -1.980949
     23          6           0       -4.074110    1.286740   -1.684419
     24          6           0       -3.009853    1.304619   -0.797961
     25          7           0       -4.004567    0.027591   -2.300408
     26          6           0       -2.933366   -0.659474   -1.778355
     27          7           0       -2.317104    0.090914   -0.861993
     28          1           0        5.156410    3.209442   -3.480585
     29          1           0        4.274263    3.232225   -1.938277
     30          1           0        3.494484    3.821354   -3.421369
     31          1           0        4.387687    0.897860   -2.912074
     32          1           0        3.615906    1.464342   -4.385922
     33          1           0        2.563666   -0.237791   -1.101433
     34          1           0        1.053551    2.634688   -3.807579
     35          1           0       -0.923662    1.745499   -2.431387
     36          1           0        4.168976    1.275765    0.481965
     37          1           0        5.426767    0.852323   -0.703883
     38          1           0        5.659435    2.232659    0.389897
     39          1           0        7.011106    0.294948    1.210551
     40          1           0        5.721382    0.659747    2.366841
     41          1           0        5.651508   -1.600926    0.272729
     42          1           0        5.917233   -1.787956    2.022458
     43          1           0        0.767387    5.075825    1.692502
     44          1           0       -0.112183    6.340994    2.573106
     45          1           0       -0.970084    5.326906    1.401842
     46          1           0        0.258470    4.394141    4.080736
     47          1           0       -1.460114    4.638251    3.783380
     48          1           0       -0.615058    2.788132    0.625440
     49          1           0       -0.700820    1.901373    4.748153
     50          1           0       -0.916560   -0.313038    3.477397
     51          1           0       -4.664698    3.660439   -0.325095
     52          1           0       -3.844116    4.070584   -1.849870
     53          1           0       -5.571340    4.416989   -1.642563
     54          1           0       -5.298577    2.377225   -3.067137
     55          1           0       -6.096500    1.979174   -1.546767
     56          1           0       -2.740785    2.078269   -0.103577
     57          1           0       -4.637087   -0.316416   -3.011520
     58          1           0       -2.625551   -1.649250   -2.069844
     59          8           0        0.903625   -1.262686    1.057842
     60          1           0        1.148183   -0.816587    1.897114
     61          1           0        2.103399   -1.599726    0.648265
     62          6           0       -2.823011   -2.957306    1.491746
     63          8           0       -2.467346   -1.759312    1.322280
     64          7           0       -2.171188   -4.033940    0.895448
     65          6           0       -0.732225   -4.065921    0.611860
     66          6           0       -0.250017   -3.509740   -0.737685
     67          8           0       -0.607454   -2.367357   -1.174513
     68          7           0        0.650708   -4.275466   -1.401646
     69          1           0       -0.215929   -3.423050    1.336923
     70          1           0       -0.384597   -5.094953    0.759434
     71          1           0       -2.721139   -4.856524    0.675966
     72          1           0        0.941720   -5.152998   -0.983886
     73          6           0        1.379641   -3.821421   -2.599021
     74          1           0        1.306275   -4.571982   -3.393489
     75          1           0        0.931282   -2.885707   -2.937388
     76          1           0        2.432752   -3.643094   -2.352862
     77          6           0       -4.035227   -3.289342    2.349164
     78          1           0       -3.781438   -3.055037    3.390667
     79          1           0       -4.891630   -2.662749    2.076807
     80          1           0       -4.313705   -4.345994    2.296731
     81         29           0       -0.640292   -0.532195    0.138905
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0918676      0.0742983      0.0640096
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5146.7068536388 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33955 LenP2D=  122919.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.47D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999702   -0.007663    0.003836   -0.022872 Ang=  -2.80 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.45814329     A.U. after   20 cycles
            NFock= 20  Conv=0.38D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7518,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33955 LenP2D=  122919.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000113165    0.000387105   -0.000495626
      3        6          -0.000046966   -0.000252415    0.000516704
      4        6          -0.000513765    0.001628812   -0.000628633
      5        7           0.000293145    0.000272153    0.000185390
      6        6           0.000704548   -0.000234658   -0.001310434
      7        7          -0.001895044   -0.002518210    0.001927029
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000197401    0.000310871   -0.000166422
     10        6           0.000089476   -0.000855138   -0.000647457
     11        6           0.000317348    0.002770126    0.001354945
     12        8           0.000373097   -0.000956059   -0.001723622
     13        8           0.000671788   -0.001320917    0.001728049
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000298605   -0.000207813   -0.000032304
     16        6          -0.000886025   -0.000220197   -0.000313420
     17        6          -0.000431974   -0.001451565   -0.000459180
     18        7           0.001140774   -0.000505626    0.000135595
     19        6           0.002517169    0.003280135   -0.000149054
     20        7          -0.003626702   -0.003539152    0.000326265
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000242205   -0.000129264    0.000362959
     23        6           0.000051329    0.000357677   -0.000460070
     24        6           0.001389320    0.000679484    0.002796059
     25        7          -0.000095856    0.000166178    0.000659600
     26        6           0.000586542    0.001383099   -0.001869179
     27        7          -0.002436124    0.002244117   -0.000884921
     28        1          -0.000026471   -0.000066238    0.000050270
     29        1          -0.000046616   -0.000043306    0.000009635
     30        1          -0.000025662   -0.000049874    0.000007210
     31        1           0.000093042   -0.000148378    0.000108806
     32        1           0.000084280    0.000190088   -0.000062236
     33        1          -0.000204792    0.000102888    0.000090411
     34        1           0.000078696   -0.000081300    0.000139614
     35        1          -0.000147884   -0.000198652    0.000095413
     36        1           0.000199172   -0.000041712   -0.000038147
     37        1           0.000097855    0.000068918    0.000231438
     38        1          -0.000023219    0.000021263   -0.000030331
     39        1          -0.000086426   -0.000073542    0.000156567
     40        1          -0.000061920    0.000111401    0.000031290
     41        1          -0.000216141    0.000274168   -0.000080938
     42        1           0.000169982   -0.000281163    0.000250025
     43        1          -0.000037978   -0.000085873    0.000008641
     44        1          -0.000056364   -0.000056036   -0.000021744
     45        1          -0.000038314    0.000102026    0.000021512
     46        1          -0.000277866   -0.000126284   -0.000300410
     47        1           0.000070660    0.000268832    0.000250447
     48        1          -0.000459057    0.000400708   -0.000538016
     49        1          -0.000152994    0.000214380   -0.000128310
     50        1           0.000759578    0.000441998   -0.000667945
     51        1           0.000022529   -0.000024237   -0.000070474
     52        1           0.000030566   -0.000007530    0.000045922
     53        1           0.000012494    0.000050457   -0.000029827
     54        1          -0.000227252   -0.000222772    0.000108708
     55        1           0.000105043    0.000126990   -0.000330360
     56        1          -0.000775995   -0.000066496    0.000783464
     57        1          -0.000108344    0.000189700   -0.000115287
     58        1          -0.000305411   -0.000166536   -0.000143759
     59        8           0.006963327    0.001732852   -0.002260285
     60        1           0.000867555   -0.000216813    0.000840144
     61        1          -0.000020451    0.001306075   -0.003321052
     62        6           0.007357243   -0.004196079   -0.010903934
     63        8          -0.011473555    0.009713320    0.008157966
     64        7          -0.000979080   -0.005354992    0.002804693
     65        6          -0.003380703   -0.005324823    0.001492486
     66        6           0.001427521   -0.002088018   -0.003740596
     67        8           0.004325300    0.003379379    0.004083122
     68        7          -0.001610431    0.001782510   -0.000250622
     69        1           0.000259168    0.000315526    0.002020879
     70        1          -0.000615753   -0.000296278   -0.000744108
     71        1          -0.001420228    0.004257853    0.005584861
     72        1           0.000739544    0.000111128   -0.000571138
     73        6           0.000266448   -0.000123190    0.000614563
     74        1          -0.000212841    0.000074444   -0.000046827
     75        1          -0.000284515   -0.000090153    0.000041367
     76        1          -0.000123076   -0.000180266   -0.000371853
     77        6           0.001432339    0.000284096   -0.002777780
     78        1           0.000135120    0.000624864    0.000083939
     79        1          -0.001163180    0.000161852   -0.000720430
     80        1           0.000983047    0.000156361    0.000117396
     81       29          -0.000385727   -0.007897293   -0.000845245
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011473555 RMS     0.001990777

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007258402 RMS     0.001294783
 Search for a local minimum.
 Step number   4 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    4
 DE= -5.28D-03 DEPred=-5.20D-03 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 2.99D-01 DXNew= 1.4270D+00 8.9679D-01
 Trust test= 1.02D+00 RLast= 2.99D-01 DXMaxT set to 8.97D-01
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00251
     Eigenvalues ---    0.00256   0.00328   0.00493   0.00543   0.00674
     Eigenvalues ---    0.00708   0.00713   0.00758   0.00801   0.00953
     Eigenvalues ---    0.01067   0.01111   0.01215   0.01279   0.01316
     Eigenvalues ---    0.01379   0.01380   0.01401   0.01408   0.01631
     Eigenvalues ---    0.01681   0.01729   0.01774   0.01821   0.01832
     Eigenvalues ---    0.01833   0.01893   0.01912   0.01937   0.01953
     Eigenvalues ---    0.02053   0.02082   0.02108   0.02124   0.02192
     Eigenvalues ---    0.02267   0.02282   0.02296   0.02333   0.02465
     Eigenvalues ---    0.02909   0.03026   0.03348   0.03512   0.03714
     Eigenvalues ---    0.03823   0.03988   0.04295   0.04510   0.04778
     Eigenvalues ---    0.04989   0.05106   0.05315   0.05348   0.05371
     Eigenvalues ---    0.05381   0.05384   0.05386   0.05413   0.05487
     Eigenvalues ---    0.05512   0.05520   0.05526   0.05539   0.05816
     Eigenvalues ---    0.06777   0.06800   0.06964   0.07370   0.07434
     Eigenvalues ---    0.07522   0.07626   0.08236   0.08284   0.09006
     Eigenvalues ---    0.09259   0.09530   0.09637   0.09737   0.09910
     Eigenvalues ---    0.10583   0.10804   0.11867   0.12071   0.12332
     Eigenvalues ---    0.12685   0.12806   0.12924   0.13011   0.13244
     Eigenvalues ---    0.13629   0.13935   0.14807   0.15607   0.15672
     Eigenvalues ---    0.15885   0.15966   0.15980   0.15989   0.15994
     Eigenvalues ---    0.15995   0.15997   0.15998   0.15999   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16167   0.16669   0.17452
     Eigenvalues ---    0.17920   0.18426   0.18458   0.19709   0.21485
     Eigenvalues ---    0.21815   0.22042   0.22159   0.22252   0.22603
     Eigenvalues ---    0.22798   0.22803   0.22881   0.23338   0.23468
     Eigenvalues ---    0.23503   0.24065   0.24384   0.24842   0.24930
     Eigenvalues ---    0.24966   0.24976   0.25265   0.25858   0.27172
     Eigenvalues ---    0.27488   0.28033   0.28054   0.28215   0.29014
     Eigenvalues ---    0.30021   0.30303   0.31016   0.31425   0.31487
     Eigenvalues ---    0.31763   0.33603   0.33653   0.33656   0.33661
     Eigenvalues ---    0.33661   0.33807   0.33838   0.33861   0.33883
     Eigenvalues ---    0.33906   0.33970   0.33975   0.33996   0.34031
     Eigenvalues ---    0.34048   0.34049   0.34085   0.34099   0.34102
     Eigenvalues ---    0.34162   0.34166   0.34169   0.34179   0.34180
     Eigenvalues ---    0.34210   0.34215   0.34243   0.34255   0.34638
     Eigenvalues ---    0.34878   0.35237   0.36045   0.36115   0.36312
     Eigenvalues ---    0.36350   0.36367   0.36384   0.36601   0.39156
     Eigenvalues ---    0.39569   0.40005   0.42379   0.42443   0.42658
     Eigenvalues ---    0.45159   0.45186   0.45344   0.45520   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45669   0.47225   0.48548
     Eigenvalues ---    0.49155   0.49285   0.51308   0.53220   0.54835
     Eigenvalues ---    0.54898   0.55050   0.55495   0.71972   0.79358
     Eigenvalues ---    0.795401000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.38682341D-02 EMin= 2.29972866D-03
 Quartic linear search produced a step of  0.76727.
 Iteration  1 RMS(Cart)=  0.18850996 RMS(Int)=  0.01614815
 Iteration  2 RMS(Cart)=  0.06728960 RMS(Int)=  0.00191190
 Iteration  3 RMS(Cart)=  0.00352332 RMS(Int)=  0.00132108
 New curvilinear step failed, DQL= 7.77D-05 SP=-9.97D-03.
 ITry= 1 IFail=1 DXMaxC= 1.70D+00 DCOld= 1.00D+10 DXMaxT= 8.97D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.18044685 RMS(Int)=  0.01354155
 Iteration  2 RMS(Cart)=  0.04783867 RMS(Int)=  0.00126000
 Iteration  3 RMS(Cart)=  0.00172603 RMS(Int)=  0.00110126
 New curvilinear step failed, DQL= 2.45D-05 SP=-3.91D-02.
 ITry= 2 IFail=1 DXMaxC= 1.51D+00 DCOld= 1.00D+10 DXMaxT= 8.97D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.16946558 RMS(Int)=  0.01094199
 Iteration  2 RMS(Cart)=  0.03259084 RMS(Int)=  0.00093949
 Iteration  3 RMS(Cart)=  0.00078013 RMS(Int)=  0.00090759
 New curvilinear step failed, DQL= 7.71D-06 SP=-6.36D-02.
 ITry= 3 IFail=1 DXMaxC= 1.32D+00 DCOld= 1.00D+10 DXMaxT= 8.97D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15458723 RMS(Int)=  0.00842094
 Iteration  2 RMS(Cart)=  0.02135563 RMS(Int)=  0.00074542
 Iteration  3 RMS(Cart)=  0.00031585 RMS(Int)=  0.00074000
 New curvilinear step failed, DQL= 2.62D-06 SP=-6.77D-02.
 ITry= 4 IFail=1 DXMaxC= 1.12D+00 DCOld= 1.00D+10 DXMaxT= 8.97D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13637479 RMS(Int)=  0.00607992
 Iteration  2 RMS(Cart)=  0.01349920 RMS(Int)=  0.00059905
 Iteration  3 RMS(Cart)=  0.00011549 RMS(Int)=  0.00059802
 New curvilinear step failed, DQL= 9.71D-07 SP=-4.47D-02.
 ITry= 5 IFail=1 DXMaxC= 9.13D-01 DCOld= 1.00D+10 DXMaxT= 8.97D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11565941 RMS(Int)=  0.00408170
 Iteration  2 RMS(Cart)=  0.00835800 RMS(Int)=  0.00048083
 Iteration  3 RMS(Cart)=  0.00004249 RMS(Int)=  0.00048057
 New curvilinear step failed, DQL= 3.62D-07 SP=-1.60D-02.
 ITry= 6 IFail=1 DXMaxC= 6.95D-01 DCOld= 1.00D+10 DXMaxT= 8.97D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09392533 RMS(Int)=  0.00260120
 Iteration  2 RMS(Cart)=  0.00514680 RMS(Int)=  0.00038575
 Iteration  3 RMS(Cart)=  0.00001804 RMS(Int)=  0.00038568
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00038568
 ITry= 7 IFail=0 DXMaxC= 5.70D-01 DCOld= 1.00D+10 DXMaxT= 8.97D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62597  -0.00093   0.00000   0.00000   0.00000  -8.62597
    Y1       -5.90251  -0.00073   0.00000   0.00000   0.00000  -5.90251
    Z1       -4.88164  -0.00033   0.00000   0.00000   0.00000  -4.88164
    X8      -10.12299   0.00079   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00095   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32694   0.00015   0.00000   0.00000   0.00000   0.32694
   X14       -1.25142  -0.00020   0.00000   0.00000   0.00000  -1.25142
   Y14       -8.93547  -0.00059   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582  -0.00003   0.00000   0.00000   0.00000   6.01582
   X21        7.85809   0.00021   0.00000   0.00000   0.00000   7.85809
   Y21       -8.93912   0.00061   0.00000   0.00000   0.00000  -8.93912
   Z21       -0.89221   0.00017   0.00000   0.00000   0.00000  -0.89221
    R1        2.93412  -0.00068   0.00233  -0.00172   0.00150   2.93562
    R2        2.07198   0.00001   0.00016   0.00031   0.00017   2.07215
    R3        2.07053   0.00001   0.00002   0.00010   0.00009   2.07062
    R4        2.07575   0.00003  -0.00013  -0.00005  -0.00001   2.07574
    R5        2.84362  -0.00096   0.00119  -0.00359  -0.00014   2.84348
    R6        2.07032  -0.00016  -0.00020  -0.00092  -0.00057   2.06975
    R7        2.07981   0.00005  -0.00006   0.00000  -0.00006   2.07975
    R8        2.62424  -0.00091   0.00072  -0.00388  -0.00096   2.62329
    R9        2.65203   0.00045  -0.00055   0.00155   0.00016   2.65220
   R10        2.65354  -0.00001   0.00156  -0.00015   0.00147   2.65501
   R11        2.03744   0.00021  -0.00093   0.00000  -0.00093   2.03651
   R12        2.60278  -0.00047  -0.00012  -0.00062  -0.00020   2.60258
   R13        1.91166  -0.00001   0.00007   0.00010   0.00011   1.91177
   R14        2.53186   0.00041   0.00024   0.00120   0.00073   2.53259
   R15        2.03530  -0.00004  -0.00031  -0.00009  -0.00035   2.03495
   R16        4.26079   0.00007  -0.00679  -0.02446  -0.01654   4.24425
   R17        2.91755   0.00054  -0.00109   0.00331   0.00041   2.91796
   R18        2.07255   0.00019   0.00037   0.00127   0.00085   2.07340
   R19        2.07717  -0.00023  -0.00009  -0.00120  -0.00049   2.07667
   R20        2.07526  -0.00001  -0.00037  -0.00057  -0.00074   2.07452
   R21        2.93193   0.00069  -0.00330   0.00049  -0.00296   2.92897
   R22        2.07602   0.00005  -0.00012   0.00018  -0.00005   2.07597
   R23        2.07334   0.00001   0.00020   0.00016   0.00026   2.07360
   R24        2.87098   0.00039  -0.00110   0.00140  -0.00056   2.87043
   R25        2.06887   0.00016   0.00048   0.00115   0.00094   2.06981
   R26        2.07504  -0.00015  -0.00029  -0.00067  -0.00055   2.07448
   R27        2.38839  -0.00126  -0.00070  -0.00445  -0.00247   2.38591
   R28        2.56013  -0.00085   0.00000  -0.00232  -0.00086   2.55927
   R29        2.12978  -0.00134   0.00273  -0.00451   0.00087   2.13065
   R30        2.91732  -0.00046   0.00133  -0.00079   0.00085   2.91817
   R31        2.07233   0.00001  -0.00027  -0.00031  -0.00046   2.07187
   R32        2.07019   0.00004   0.00020   0.00032   0.00043   2.07062
   R33        2.07407  -0.00007  -0.00010  -0.00036  -0.00020   2.07387
   R34        2.84830  -0.00046   0.00102  -0.00100   0.00052   2.84881
   R35        2.07891  -0.00003   0.00001  -0.00011  -0.00003   2.07888
   R36        2.08008   0.00011   0.00009   0.00035   0.00023   2.08031
   R37        2.62200   0.00013  -0.00035   0.00025  -0.00027   2.62174
   R38        2.64898   0.00138   0.00276   0.00643   0.00529   2.65427
   R39        2.65607  -0.00011   0.00013  -0.00163  -0.00059   2.65549
   R40        2.03518   0.00022   0.00014   0.00065   0.00040   2.03558
   R41        2.59435   0.00034   0.00145   0.00297   0.00260   2.59695
   R42        1.91302  -0.00008  -0.00009  -0.00012  -0.00014   1.91287
   R43        2.52695  -0.00031  -0.00002  -0.00034  -0.00013   2.52682
   R44        2.03491   0.00045   0.00104   0.00255   0.00206   2.03697
   R45        4.05554  -0.00114  -0.02371  -0.04627  -0.04229   4.01325
   R46        2.91628   0.00037  -0.00068   0.00137  -0.00008   2.91620
   R47        2.07276  -0.00008   0.00002  -0.00023  -0.00005   2.07271
   R48        2.07295  -0.00004  -0.00015  -0.00030  -0.00016   2.07279
   R49        2.07056  -0.00003  -0.00009  -0.00021  -0.00034   2.07022
   R50        2.84136   0.00036  -0.00064   0.00061  -0.00023   2.84112
   R51        2.07892  -0.00006  -0.00008  -0.00026  -0.00018   2.07874
   R52        2.07932   0.00001  -0.00005   0.00001  -0.00004   2.07928
   R53        2.61764   0.00019   0.00016  -0.00011   0.00025   2.61790
   R54        2.65218   0.00093   0.00073   0.00335   0.00207   2.65425
   R55        2.64364  -0.00011  -0.00041  -0.00153  -0.00086   2.64278
   R56        2.02924   0.00093   0.00150   0.00451   0.00331   2.03254
   R57        2.59937  -0.00007  -0.00057  -0.00050  -0.00079   2.59857
   R58        1.91237   0.00002   0.00016   0.00031   0.00029   1.91265
   R59        2.52304   0.00102   0.00124   0.00343   0.00260   2.52564
   R60        2.03475  -0.00003   0.00001   0.00003   0.00003   2.03477
   R61        3.87360  -0.00405  -0.01941  -0.06241  -0.04423   3.82937
   R62        1.85462   0.00054   0.00246   0.00279   0.00358   1.85820
   R63        2.47893   0.00035   0.00277   0.00649   0.00532   2.48425
   R64        3.66516  -0.00652  -0.01424  -0.05351  -0.03571   3.62945
   R65        2.38316  -0.00292   0.00494   0.00445   0.00720   2.39036
   R66        2.63180  -0.00726  -0.00414  -0.02335  -0.01310   2.61870
   R67        2.87517  -0.00035   0.00008  -0.00149  -0.00052   2.87465
   R68        4.72217  -0.00169  -0.04877  -0.07804  -0.07974   4.64242
   R69        2.77221  -0.00065  -0.00484  -0.00783  -0.00816   2.76405
   R70        1.91531  -0.00031  -0.00031  -0.00103  -0.00072   1.91459
   R71        2.90498  -0.00043   0.00513   0.00293   0.00642   2.91140
   R72        2.07488   0.00128  -0.00800  -0.00874  -0.01150   2.06339
   R73        2.07141  -0.00011   0.00098   0.00138   0.00153   2.07294
   R74        2.40791  -0.00251   0.00524   0.00295   0.00620   2.41412
   R75        2.56229   0.00189   0.00214   0.00379   0.00366   2.56595
   R76        4.26508  -0.00166  -0.02599  -0.04498  -0.04458   4.22049
   R77        1.91719  -0.00011  -0.00052  -0.00097  -0.00091   1.91628
   R78        2.78452   0.00014  -0.00088  -0.00073  -0.00118   2.78334
   R79        2.07001   0.00004   0.00037   0.00070   0.00065   2.07065
   R80        2.06238   0.00001  -0.00005   0.00010  -0.00001   2.06237
   R81        2.07133   0.00003  -0.00106  -0.00149  -0.00165   2.06968
   R82        2.07357   0.00008   0.00016  -0.00011   0.00011   2.07368
   R83        2.07028  -0.00086  -0.00128  -0.00373  -0.00277   2.06751
   R84        2.06734   0.00051   0.00086   0.00257   0.00189   2.06923
    A1        1.92302   0.00010   0.00098   0.00228   0.00199   1.92501
    A2        1.93267   0.00006   0.00061   0.00081   0.00096   1.93363
    A3        1.95004   0.00004   0.00021   0.00034   0.00031   1.95035
    A4        1.89032  -0.00008  -0.00094  -0.00160  -0.00153   1.88879
    A5        1.87921  -0.00007  -0.00077  -0.00143  -0.00136   1.87786
    A6        1.88661  -0.00005  -0.00020  -0.00057  -0.00054   1.88607
    A7        1.99363  -0.00158  -0.00098  -0.01422  -0.00634   1.98729
    A8        1.90646   0.00030   0.00021  -0.00272  -0.00104   1.90542
    A9        1.90284   0.00070   0.00067   0.01107   0.00504   1.90788
   A10        1.88257   0.00045  -0.00007  -0.00044  -0.00034   1.88223
   A11        1.91780   0.00041  -0.00069   0.00504   0.00124   1.91904
   A12        1.85545  -0.00020   0.00099   0.00214   0.00188   1.85733
   A13        2.30977  -0.00074   0.00077  -0.00718  -0.00231   2.30745
   A14        2.14475   0.00022  -0.00012   0.00487   0.00212   2.14688
   A15        1.82863   0.00052  -0.00066   0.00226   0.00015   1.82878
   A16        1.92326  -0.00070   0.00045  -0.00365  -0.00093   1.92233
   A17        2.23733   0.00025  -0.00154   0.00062  -0.00137   2.23596
   A18        2.12250   0.00045   0.00119   0.00320   0.00239   2.12489
   A19        1.89297   0.00011   0.00090   0.00126   0.00140   1.89437
   A20        2.19223   0.00006  -0.00038   0.00025  -0.00028   2.19195
   A21        2.19792  -0.00017  -0.00049  -0.00149  -0.00109   2.19683
   A22        1.92731  -0.00079   0.00024  -0.00509  -0.00191   1.92540
   A23        2.15688   0.00025  -0.00010   0.00224   0.00080   2.15767
   A24        2.19881   0.00055   0.00001   0.00318   0.00128   2.20009
   A25        1.85259   0.00086  -0.00082   0.00535   0.00125   1.85384
   A26        2.22016  -0.00228   0.00281  -0.01336  -0.00302   2.21714
   A27        2.20711   0.00145  -0.00151   0.00914   0.00262   2.20974
   A28        1.94104   0.00009  -0.00004   0.00100   0.00033   1.94137
   A29        1.93531  -0.00011   0.00040  -0.00122  -0.00019   1.93512
   A30        1.93084   0.00002  -0.00104  -0.00030  -0.00114   1.92970
   A31        1.88995  -0.00004  -0.00023  -0.00127  -0.00076   1.88919
   A32        1.88162   0.00000   0.00061   0.00123   0.00122   1.88284
   A33        1.88303   0.00005   0.00033   0.00058   0.00060   1.88363
   A34        1.96596   0.00165  -0.00154   0.00941   0.00249   1.96846
   A35        1.91575  -0.00060   0.00044  -0.00568  -0.00188   1.91388
   A36        1.91290  -0.00030   0.00212   0.00414   0.00364   1.91653
   A37        1.89475  -0.00042  -0.00048  -0.00295  -0.00173   1.89302
   A38        1.89683  -0.00057   0.00131  -0.00112   0.00078   1.89761
   A39        1.87533   0.00018  -0.00190  -0.00447  -0.00365   1.87168
   A40        1.92708   0.00130  -0.00022   0.01098   0.00406   1.93114
   A41        1.93270  -0.00014   0.00293   0.00185   0.00370   1.93640
   A42        1.91178  -0.00060  -0.00340  -0.00779  -0.00657   1.90521
   A43        1.90123  -0.00011   0.00374   0.00876   0.00719   1.90842
   A44        1.89671  -0.00067  -0.00191  -0.01203  -0.00667   1.89004
   A45        1.89365   0.00020  -0.00119  -0.00219  -0.00205   1.89160
   A46        2.13898   0.00058   0.00086   0.00695   0.00344   2.14242
   A47        2.01016   0.00114  -0.00126   0.00215  -0.00034   2.00982
   A48        2.13362  -0.00175   0.00112  -0.01144  -0.00363   2.12999
   A49        1.90971  -0.00231   0.00799  -0.01168   0.00291   1.91262
   A50        1.93996   0.00010  -0.00031   0.00029  -0.00010   1.93986
   A51        1.92120   0.00009   0.00093   0.00149   0.00152   1.92272
   A52        1.94225  -0.00011  -0.00032  -0.00105  -0.00072   1.94153
   A53        1.88696  -0.00010  -0.00007  -0.00075  -0.00039   1.88657
   A54        1.89162  -0.00001  -0.00013  -0.00013  -0.00017   1.89145
   A55        1.87989   0.00003  -0.00011   0.00012  -0.00016   1.87973
   A56        1.98489  -0.00061  -0.00060  -0.00601  -0.00320   1.98169
   A57        1.90600  -0.00003  -0.00074  -0.00027  -0.00085   1.90515
   A58        1.89894   0.00039   0.00057   0.00270   0.00177   1.90071
   A59        1.90600   0.00028  -0.00047   0.00157   0.00020   1.90620
   A60        1.90829   0.00004   0.00012   0.00014   0.00022   1.90851
   A61        1.85526  -0.00004   0.00126   0.00244   0.00222   1.85748
   A62        2.32577  -0.00032  -0.00222  -0.00562  -0.00451   2.32125
   A63        2.13358  -0.00008   0.00249   0.00296   0.00370   2.13728
   A64        1.82383   0.00041  -0.00028   0.00263   0.00078   1.82462
   A65        1.92397  -0.00146  -0.00285  -0.01029  -0.00704   1.91693
   A66        2.23224   0.00126   0.00419   0.01318   0.00949   2.24173
   A67        2.12607   0.00018  -0.00144  -0.00312  -0.00265   2.12341
   A68        1.89907   0.00028   0.00302   0.00439   0.00472   1.90378
   A69        2.19163   0.00004  -0.00093  -0.00083  -0.00125   2.19039
   A70        2.19245  -0.00032  -0.00212  -0.00358  -0.00355   2.18890
   A71        1.92615  -0.00150  -0.00601  -0.01364  -0.01146   1.91470
   A72        2.16042   0.00159   0.00959   0.02126   0.01807   2.17849
   A73        2.19661  -0.00008  -0.00354  -0.00764  -0.00662   2.18999
   A74        1.85170   0.00229   0.00623   0.01700   0.01305   1.86475
   A75        2.20900   0.00158  -0.00329   0.00487  -0.00132   2.20768
   A76        2.20334  -0.00381  -0.00216  -0.01726  -0.00920   2.19415
   A77        1.93907   0.00000   0.00050   0.00064   0.00073   1.93980
   A78        1.94141   0.00007   0.00018   0.00068   0.00037   1.94178
   A79        1.92647  -0.00009  -0.00090  -0.00177  -0.00154   1.92493
   A80        1.89217  -0.00002  -0.00015  -0.00027  -0.00034   1.89182
   A81        1.87783   0.00003   0.00004   0.00012   0.00018   1.87801
   A82        1.88478   0.00001   0.00032   0.00062   0.00060   1.88538
   A83        1.95225   0.00065   0.00064   0.00302   0.00221   1.95447
   A84        1.91432  -0.00053  -0.00156  -0.00753  -0.00465   1.90967
   A85        1.90255   0.00017   0.00186   0.00682   0.00442   1.90697
   A86        1.91918  -0.00014  -0.00094  -0.00371  -0.00252   1.91666
   A87        1.91514  -0.00026   0.00043   0.00231   0.00124   1.91638
   A88        1.85795   0.00007  -0.00047  -0.00103  -0.00083   1.85712
   A89        2.29412  -0.00027   0.00004  -0.00215  -0.00050   2.29362
   A90        2.16082   0.00007  -0.00090   0.00105  -0.00065   2.16017
   A91        1.82801   0.00020   0.00087   0.00138   0.00125   1.82926
   A92        1.91768  -0.00076  -0.00191  -0.00565  -0.00469   1.91299
   A93        2.23399   0.00099   0.00564   0.01342   0.01069   2.24468
   A94        2.13008  -0.00019  -0.00212  -0.00548  -0.00465   2.12543
   A95        1.89667   0.00049   0.00107   0.00390   0.00253   1.89920
   A96        2.19250  -0.00002   0.00014   0.00025   0.00020   2.19271
   A97        2.19401  -0.00048  -0.00118  -0.00418  -0.00289   2.19112
   A98        1.91687  -0.00120  -0.00243  -0.00889  -0.00608   1.91079
   A99        2.18834   0.00070   0.00225   0.00699   0.00503   2.19337
   A100       2.17790   0.00049   0.00013   0.00169   0.00078   2.17868
   A101       1.86550   0.00128   0.00296   0.00957   0.00662   1.87212
   A102       2.27373  -0.00248  -0.00940  -0.02999  -0.02109   2.25264
   A103       2.14345   0.00121   0.00650   0.02022   0.01445   2.15790
   A104       1.72732   0.00142   0.00164   0.02298   0.01074   1.73805
   A105       2.01788  -0.00040  -0.00402  -0.01410  -0.00934   2.00853
   A106       2.31433  -0.00121   0.00976  -0.01342   0.00405   2.31838
   A107       2.14699  -0.00209  -0.00182  -0.01078  -0.00878   2.13821
   A108       2.10335   0.00351   0.00790   0.02381   0.01724   2.12059
   A109       2.03251  -0.00137  -0.00415  -0.01141  -0.00883   2.02368
   A110       2.39843   0.00018  -0.00854  -0.01174  -0.01608   2.38235
   A111       2.16363   0.00121   0.00506   0.01027   0.00707   2.17070
   A112       2.05576  -0.00039  -0.00094  -0.00228  -0.00083   2.05493
   A113       2.06313  -0.00085  -0.00407  -0.00889  -0.00658   2.05655
   A114       2.05953  -0.00210  -0.02063  -0.04829  -0.04134   2.01819
   A115       1.89739   0.00050  -0.00093   0.00827   0.00240   1.89979
   A116       1.88128   0.00043   0.00169   0.00194   0.00330   1.88458
   A117       1.79301   0.00266   0.01488   0.03648   0.02977   1.82278
   A118       1.93731  -0.00096   0.00496   0.00203   0.00571   1.94302
   A119       1.88770  -0.00033   0.00203   0.00471   0.00351   1.89121
   A120       2.13808   0.00046  -0.01939  -0.03936  -0.03771   2.10037
   A121       2.01966  -0.00090   0.00601   0.01422   0.01258   2.03225
   A122       2.12325   0.00035   0.01238   0.02328   0.02273   2.14599
   A123       2.13360  -0.00514  -0.00976  -0.04190  -0.02832   2.10529
   A124       2.06847   0.00030   0.00009   0.00058   0.00032   2.06879
   A125       2.15618  -0.00049   0.00247   0.00152   0.00307   2.15925
   A126       2.04794   0.00021  -0.00225  -0.00045  -0.00244   2.04550
   A127       1.92314   0.00005  -0.00083   0.00022  -0.00075   1.92239
   A128       1.88904   0.00016   0.00120   0.00280   0.00232   1.89136
   A129       1.92083   0.00052  -0.00236  -0.00207  -0.00319   1.91764
   A130       1.91250   0.00001  -0.00006   0.00020   0.00001   1.91251
   A131       1.91634  -0.00036   0.00097  -0.00014   0.00091   1.91725
   A132       1.90165  -0.00038   0.00111  -0.00097   0.00072   1.90237
   A133       1.87971   0.00060   0.00724   0.01267   0.01223   1.89194
   A134       1.93682  -0.00193  -0.01168  -0.02601  -0.02205   1.91477
   A135       1.96772   0.00131   0.00560   0.01456   0.01130   1.97902
   A136       1.86987   0.00061   0.00175   0.00636   0.00438   1.87425
   A137       1.88663  -0.00054   0.00135   0.00058   0.00136   1.88800
   A138       1.91933  -0.00002  -0.00370  -0.00728  -0.00663   1.91271
   A139       1.82114  -0.00087   0.00925   0.01277   0.01417   1.83531
   A140       1.51897   0.00107   0.02057   0.03561   0.03484   1.55380
   A141       1.65819   0.00171   0.01319   0.01481   0.01894   1.67714
   A142       2.83353   0.00259  -0.00598   0.01096  -0.00178   2.83175
   A143       1.53293   0.00143  -0.00195   0.01124   0.00326   1.53619
   A144       1.65262   0.00029   0.00363   0.00681   0.00590   1.65852
   A145       1.54679   0.00222  -0.00371   0.00636  -0.00179   1.54500
   A146       1.49136  -0.00036  -0.00104  -0.00439  -0.00243   1.48893
   A147       1.35145   0.00129  -0.02420  -0.01957  -0.03197   1.31948
   A148       1.54571   0.00146   0.00544   0.01302   0.01037   1.55608
   A149       1.74436  -0.00448  -0.01087  -0.03501  -0.02497   1.71939
   A150       1.52868  -0.00464  -0.01265  -0.03845  -0.02792   1.50076
   A151       1.45749   0.00010  -0.00235  -0.01355  -0.00865   1.44883
   A152       3.09795   0.00046  -0.08464   0.19618  -0.00684   3.09111
   A153       3.35407   0.00056   0.00731   0.02401   0.01743   3.37150
   A154       3.17716   0.00277   0.03376   0.05042   0.05378   3.23094
   A155       3.34370   0.00332  -0.06765   0.30212   0.05359   3.39730
   A156       3.09349  -0.00195  -0.01320  -0.02677  -0.02404   3.06945
   A157       3.21039   0.00326   0.00852   0.02708   0.01952   3.22991
    D1        3.12445  -0.00007   0.00038  -0.00587  -0.00194   3.12250
    D2        1.01470   0.00019   0.00097   0.00629   0.00350   1.01820
    D3       -1.00603  -0.00012  -0.00070  -0.00090  -0.00098  -1.00700
    D4        1.03355  -0.00007   0.00052  -0.00587  -0.00195   1.03160
    D5       -1.07620   0.00019   0.00111   0.00629   0.00350  -1.07270
    D6       -3.09693  -0.00012  -0.00057  -0.00089  -0.00098  -3.09790
    D7       -1.07054  -0.00007   0.00020  -0.00593  -0.00212  -1.07266
    D8        3.10290   0.00019   0.00080   0.00624   0.00332   3.10622
    D9        1.08217  -0.00012  -0.00088  -0.00095  -0.00116   1.08102
   D10       -1.97255   0.00015  -0.00198   0.02902   0.00966  -1.96289
   D11        1.15897   0.00016  -0.00389   0.02103   0.00463   1.16360
   D12        0.15040  -0.00016  -0.00241   0.01590   0.00397   0.15437
   D13       -3.00126  -0.00016  -0.00431   0.00791  -0.00107  -3.00233
   D14        2.16602   0.00006  -0.00163   0.02087   0.00668   2.17270
   D15       -0.98564   0.00007  -0.00353   0.01288   0.00164  -0.98400
   D16        3.13772  -0.00003  -0.00755  -0.01940  -0.01513   3.12259
   D17       -0.01813  -0.00005  -0.00158  -0.00538  -0.00372  -0.02185
   D18        0.00487  -0.00003  -0.00589  -0.01248  -0.01077  -0.00590
   D19        3.13220  -0.00006   0.00008   0.00153   0.00064   3.13284
   D20       -3.13561  -0.00007   0.00278   0.00669   0.00532  -3.13028
   D21        0.01759  -0.00005   0.00096   0.00420   0.00259   0.02018
   D22       -0.00171  -0.00007   0.00132   0.00053   0.00145  -0.00026
   D23       -3.13170  -0.00005  -0.00050  -0.00196  -0.00129  -3.13299
   D24       -0.00625   0.00012   0.00833   0.01992   0.01621   0.00996
   D25       -3.06436  -0.00042   0.00274   0.00520   0.00464  -3.05972
   D26       -3.13469   0.00015   0.00286   0.00701   0.00569  -3.12900
   D27        0.09039  -0.00040  -0.00273  -0.00772  -0.00588   0.08451
   D28       -0.00218   0.00015   0.00392   0.01219   0.00882   0.00664
   D29       -3.12396  -0.00001  -0.00254  -0.00556  -0.00469  -3.12865
   D30        3.12776   0.00014   0.00575   0.01470   0.01158   3.13934
   D31        0.00598  -0.00003  -0.00072  -0.00305  -0.00194   0.00404
   D32        0.00509  -0.00017  -0.00741  -0.01942  -0.01513  -0.01005
   D33        3.06401   0.00014  -0.00158  -0.00624  -0.00398   3.06003
   D34        3.12628   0.00000  -0.00076  -0.00116  -0.00122   3.12506
   D35       -0.09798   0.00031   0.00507   0.01202   0.00994  -0.08805
   D36        1.68590   0.00025  -0.00399   0.01159   0.00051   1.68640
   D37       -2.95522   0.00085   0.00435   0.02720   0.01552  -2.93971
   D38        0.11757  -0.00241  -0.00416   0.00011  -0.00400   0.11357
   D39       -2.46373   0.00136   0.01437   0.06853   0.04206  -2.42167
   D40       -1.40759   0.00220   0.00922   0.03836   0.02455  -1.38305
   D41       -1.35595  -0.00032  -0.01077  -0.00550  -0.01319  -1.36914
   D42        0.28612   0.00028  -0.00243   0.01010   0.00182   0.28794
   D43       -2.92427  -0.00298  -0.01094  -0.01698  -0.01770  -2.94197
   D44        0.77761   0.00079   0.00759   0.05144   0.02836   0.80597
   D45        1.83375   0.00163   0.00244   0.02127   0.01085   1.84460
   D46        1.09178  -0.00002   0.00188   0.00186   0.00252   1.09430
   D47       -3.07801   0.00013   0.00054   0.00042   0.00067  -3.07734
   D48       -1.02226  -0.00018  -0.00025  -0.00591  -0.00273  -1.02498
   D49       -1.01228   0.00005   0.00192   0.00362   0.00340  -1.00888
   D50        1.10112   0.00020   0.00059   0.00218   0.00154   1.10266
   D51       -3.12631  -0.00011  -0.00020  -0.00416  -0.00185  -3.12816
   D52       -3.10085   0.00005   0.00194   0.00387   0.00351  -3.09734
   D53       -0.98745   0.00019   0.00060   0.00243   0.00166  -0.98580
   D54        1.06830  -0.00012  -0.00019  -0.00390  -0.00173   1.06656
   D55       -1.03826  -0.00051  -0.00733  -0.03122  -0.01976  -1.05803
   D56        1.06896   0.00011  -0.00087  -0.01174  -0.00550   1.06346
   D57       -3.12639  -0.00011  -0.00267  -0.01827  -0.00991  -3.13630
   D58        3.11958  -0.00054  -0.00654  -0.02812  -0.01781   3.10178
   D59       -1.05638   0.00009  -0.00008  -0.00865  -0.00354  -1.05992
   D60        1.03146  -0.00014  -0.00188  -0.01517  -0.00796   1.02350
   D61        1.08492  -0.00021  -0.00474  -0.02059  -0.01296   1.07196
   D62       -3.09105   0.00041   0.00172  -0.00112   0.00131  -3.08974
   D63       -1.00321   0.00019  -0.00008  -0.00764  -0.00311  -1.00632
   D64       -1.02355   0.00083   0.00075   0.04072   0.01719  -1.00635
   D65        2.08747  -0.00012   0.01950  -0.04465   0.00172   2.08919
   D66        3.13373   0.00025  -0.00516   0.02576   0.00521   3.13893
   D67       -0.03844  -0.00069   0.01359  -0.05962  -0.01027  -0.04871
   D68        1.07366   0.00046  -0.00477   0.03028   0.00742   1.08108
   D69       -2.09850  -0.00049   0.01397  -0.05510  -0.00806  -2.10656
   D70       -2.99318   0.00001  -0.02950   0.00707  -0.02636  -3.01954
   D71        0.11794  -0.00088  -0.01082  -0.07766  -0.04158   0.07637
   D72        0.01715  -0.00021   0.02145  -0.17563  -0.04811  -0.03096
   D73        2.34112  -0.00104   0.02335  -0.22380  -0.06682   2.27429
   D74       -1.04978  -0.00001   0.00050  -0.00079   0.00018  -1.04959
   D75        1.08389  -0.00009  -0.00108  -0.00311  -0.00238   1.08151
   D76        3.10199   0.00007   0.00033   0.00113   0.00077   3.10276
   D77       -3.13997  -0.00001   0.00017  -0.00101  -0.00026  -3.14023
   D78       -1.00631  -0.00009  -0.00141  -0.00334  -0.00283  -1.00913
   D79        1.01179   0.00007   0.00000   0.00090   0.00033   1.01212
   D80        1.06039  -0.00003  -0.00010  -0.00147  -0.00060   1.05979
   D81       -3.08913  -0.00011  -0.00168  -0.00379  -0.00316  -3.09229
   D82       -1.07103   0.00005  -0.00027   0.00045  -0.00001  -1.07104
   D83       -0.18304   0.00003   0.00181   0.01344   0.00713  -0.17591
   D84        2.96251   0.00015   0.00471   0.02326   0.01390   2.97641
   D85       -2.31670   0.00028   0.00354   0.01678   0.01027  -2.30643
   D86        0.82884   0.00040   0.00644   0.02659   0.01705   0.84589
   D87        1.94320   0.00014   0.00223   0.01290   0.00738   1.95058
   D88       -1.19444   0.00026   0.00513   0.02272   0.01416  -1.18028
   D89       -3.12880  -0.00021  -0.00479   0.00040  -0.00470  -3.13350
   D90        0.05841   0.00036  -0.00224   0.00631   0.00029   0.05869
   D91        0.00934  -0.00031  -0.00733  -0.00817  -0.01060  -0.00126
   D92       -3.08664   0.00025  -0.00478  -0.00225  -0.00561  -3.09225
   D93        3.13402   0.00016   0.00319  -0.00197   0.00250   3.13652
   D94       -0.01662   0.00002  -0.00218  -0.00437  -0.00393  -0.02054
   D95       -0.00461   0.00026   0.00537   0.00543   0.00764   0.00303
   D96        3.12795   0.00011   0.00000   0.00303   0.00121   3.12915
   D97       -0.01069   0.00024   0.00649   0.00780   0.00970  -0.00099
   D98       -2.95262   0.00038   0.00256  -0.01397  -0.00302  -2.95564
   D99        3.08855  -0.00025   0.00429   0.00282   0.00549   3.09404
   D100       0.14661  -0.00011   0.00036  -0.01895  -0.00722   0.13939
   D101      -0.00195  -0.00012  -0.00154  -0.00075  -0.00188  -0.00383
   D102      -3.14028   0.00028  -0.00813   0.00557  -0.00603   3.13687
   D103      -3.13450   0.00003   0.00384   0.00163   0.00453  -3.12996
   D104       0.01035   0.00042  -0.00275   0.00794   0.00038   0.01073
   D105       0.00760  -0.00006  -0.00294  -0.00419  -0.00466   0.00293
   D106       2.95037   0.00059   0.00079   0.02077   0.00907   2.95944
   D107      -3.13734  -0.00047   0.00392  -0.01060  -0.00042  -3.13775
   D108      -0.19456   0.00019   0.00765   0.01436   0.01331  -0.18125
   D109       0.37575  -0.00067   0.00649  -0.02273  -0.00248   0.37327
   D110      -1.16235  -0.00179  -0.01628  -0.06225  -0.04132  -1.20367
   D111       2.03063   0.00165   0.01914  -0.00586   0.01664   2.04727
   D112      -2.50565  -0.00302   0.00857  -0.04137  -0.00818  -2.51383
   D113      -2.52731  -0.00134   0.00093  -0.05316  -0.02013  -2.54744
   D114       2.21777  -0.00245  -0.02184  -0.09268  -0.05897   2.15880
   D115      -0.87243   0.00099   0.01357  -0.03629  -0.00101  -0.87344
   D116       0.87447  -0.00369   0.00301  -0.07180  -0.02583   0.84864
   D117      -1.05735  -0.00013  -0.00178  -0.00666  -0.00432  -1.06167
   D118       3.09157  -0.00003   0.00008   0.00129   0.00064   3.09221
   D119       1.06365   0.00009   0.00045   0.00286   0.00174   1.06539
   D120       1.05231  -0.00010  -0.00150  -0.00611  -0.00400   1.04832
   D121      -1.08195   0.00000   0.00036   0.00184   0.00096  -1.08098
   D122      -3.10986   0.00011   0.00073   0.00341   0.00206  -3.10780
   D123      -3.13901  -0.00010  -0.00157  -0.00607  -0.00401   3.14017
   D124       1.00992   0.00000   0.00029   0.00188   0.00095   1.01087
   D125      -1.01800   0.00012   0.00066   0.00346   0.00205  -1.01595
   D126       0.26135   0.00016   0.00320   0.00371   0.00460   0.26595
   D127      -2.90723   0.00031   0.00344   0.01984   0.01133  -2.89590
   D128       2.39283  -0.00016   0.00099  -0.00643  -0.00158   2.39125
   D129      -0.77575  -0.00002   0.00123   0.00969   0.00515  -0.77060
   D130      -1.85239  -0.00031   0.00013  -0.00849  -0.00333  -1.85572
   D131       1.26222  -0.00016   0.00037   0.00763   0.00340   1.26562
   D132       3.11073   0.00083   0.02138   0.04789   0.04041  -3.13205
   D133       0.02658   0.00010  -0.00332   0.00263  -0.00257   0.02401
   D134      -0.00768   0.00071   0.02120   0.03403   0.03464   0.02696
   D135      -3.09183  -0.00002  -0.00351  -0.01123  -0.00833  -3.10017
   D136      -3.11694  -0.00055  -0.01304  -0.03501  -0.02713   3.13911
   D137       0.02612  -0.00016  -0.00450  -0.01410  -0.01014   0.01598
   D138       0.00373  -0.00044  -0.01286  -0.02256  -0.02193  -0.01820
   D139      -3.13639  -0.00006  -0.00432  -0.00165  -0.00494  -3.14133
   D140       0.00891  -0.00071  -0.02188  -0.03326  -0.03512  -0.02621
   D141       3.11640  -0.00055  -0.01987  -0.03911  -0.03534   3.08106
   D142       3.09710   0.00001   0.00155   0.00956   0.00498   3.10208
   D143      -0.07859   0.00018   0.00357   0.00371   0.00476  -0.07383
   D144       0.00170   0.00001  -0.00029   0.00271   0.00087   0.00257
   D145      -3.12738   0.00045   0.00747   0.02023   0.01560  -3.11179
   D146      -3.14136  -0.00037  -0.00886  -0.01822  -0.01610   3.12572
   D147       0.01274   0.00007  -0.00109  -0.00070  -0.00137   0.01136
   D148      -0.00640   0.00042   0.01331   0.01831   0.02060   0.01421
   D149      -3.11703   0.00036   0.01188   0.02482   0.02165  -3.09538
   D150       3.12278  -0.00001   0.00560   0.00097   0.00607   3.12885
   D151       0.01214  -0.00008   0.00417   0.00747   0.00712   0.01926
   D152      -1.46969   0.00007  -0.00324  -0.01032  -0.00736  -1.47705
   D153       0.34827  -0.00074   0.00724   0.00483   0.00954   0.35781
   D154       1.81905  -0.00104   0.00296  -0.00333   0.00202   1.82106
   D155      -3.00385  -0.00127  -0.00040  -0.02009  -0.00962  -3.01347
   D156       1.63308   0.00024  -0.00108  -0.01738  -0.00790   1.62518
   D157      -2.83215  -0.00056   0.00940  -0.00223   0.00900  -2.82315
   D158      -1.36137  -0.00087   0.00512  -0.01039   0.00148  -1.35989
   D159       0.09891  -0.00109   0.00177  -0.02714  -0.01016   0.08875
   D160       1.81880  -0.00042   0.01485   0.00318   0.01625   1.83505
   D161      -0.00122   0.00026   0.00589  -0.01015   0.00218   0.00096
   D162      -1.48712   0.00006   0.00723  -0.00818   0.00397  -1.48315
   D163      -2.93533   0.00052   0.01139   0.01035   0.01561  -2.91972
   D164      -0.49399  -0.00082   0.00391   0.00061   0.00427  -0.48972
   D165      -2.31401  -0.00013  -0.00506  -0.01271  -0.00980  -2.32381
   D166       2.48327  -0.00033  -0.00371  -0.01075  -0.00801   2.47526
   D167       1.03507   0.00013   0.00045   0.00778   0.00362   1.03869
   D168      -0.05489   0.00719   0.02195   0.15448   0.08308   0.02819
   D169       3.11547   0.00474  -0.02024   0.08468   0.01246   3.12794
   D170       0.56784  -0.00561  -0.03563  -0.16551  -0.10212   0.46572
   D171      -2.61383  -0.00685  -0.03420  -0.19271  -0.11121  -2.72504
   D172      -2.60143  -0.00317   0.00551  -0.09780  -0.03476  -2.63619
   D173       0.50008  -0.00441   0.00694  -0.12500  -0.04385   0.45623
   D174      -1.20328   0.00104   0.02233   0.02255   0.03171  -1.17157
   D175       0.83825   0.00106   0.02233   0.02334   0.03186   0.87011
   D176       3.00012   0.00054   0.01270   0.00476   0.01476   3.01488
   D177       1.96526  -0.00123  -0.01725  -0.04279  -0.03448   1.93078
   D178      -2.27640  -0.00122  -0.01725  -0.04199  -0.03432  -2.31072
   D179      -0.11453  -0.00174  -0.02688  -0.06057  -0.05142  -0.16596
   D180       1.51122   0.00033   0.01927  -0.02413   0.00929   1.52051
   D181      -2.59530   0.00098   0.03931   0.03192   0.05201  -2.54329
   D182       2.01516   0.00073   0.03295   0.02187   0.04188   2.05704
   D183      -1.06292   0.00356   0.03626   0.04064   0.05196  -1.01096
   D184       0.44486  -0.00061   0.02419   0.00321   0.02522   0.47008
   D185      -1.54441  -0.00266  -0.00814  -0.01050  -0.01171  -1.55612
   D186       0.48607  -0.00016  -0.00270   0.01231   0.00214   0.48822
   D187       2.52837  -0.00005   0.00012   0.02335   0.00940   2.53777
   D188       1.63743  -0.00143  -0.00965   0.01666  -0.00274   1.63469
   D189      -2.61528   0.00107  -0.00421   0.03948   0.01111  -2.60416
   D190      -0.57298   0.00119  -0.00139   0.05051   0.01837  -0.55461
   D191       0.86902   0.00301   0.03653   0.10460   0.07642   0.94544
   D192      -2.34270   0.00164   0.01754   0.07602   0.04679  -2.29591
   D193      -1.21693   0.00159   0.03804   0.09425   0.07536  -1.14157
   D194       1.85453   0.00022   0.01905   0.06568   0.04573   1.90027
   D195       3.05214   0.00097   0.02592   0.06851   0.05230   3.10444
   D196      -0.15958  -0.00041   0.00693   0.03994   0.02267  -0.13691
   D197       0.77825  -0.00084  -0.00549  -0.01239  -0.01183   0.76642
   D198      -2.28912   0.00066   0.01484   0.01842   0.02042  -2.26870
   D199       0.00837   0.00136   0.01635   0.03946   0.03263   0.04101
   D200      -2.97298   0.00120   0.01424   0.02713   0.02559  -2.94739
   D201       3.08049   0.00000  -0.00336   0.00840  -0.00050   3.07999
   D202       0.09914  -0.00016  -0.00547  -0.00393  -0.00755   0.09159
   D203       2.25254  -0.00374  -0.03550  -0.10260  -0.07606   2.17648
   D204      -2.51078  -0.00275  -0.01504  -0.06769  -0.04162  -2.55240
   D205       0.59260  -0.00558  -0.04928  -0.11853  -0.09603   0.49657
   D206      -1.15792  -0.00162  -0.03997  -0.08883  -0.07510  -1.23301
   D207      -2.27577   0.00004   0.00102   0.00658   0.00365  -2.27212
   D208      -0.18481   0.00017   0.00119   0.00867   0.00465  -0.18015
   D209       1.89164   0.00011   0.00189   0.00797   0.00507   1.89671
   D210       1.02431  -0.00013  -0.00126  -0.00569  -0.00353   1.02078
   D211       3.11528   0.00000  -0.00109  -0.00361  -0.00253   3.11274
   D212      -1.09146  -0.00006  -0.00039  -0.00431  -0.00212  -1.09358
         Item               Value     Threshold  Converged?
 Maximum Force            0.007257     0.000450     NO 
 RMS     Force            0.001308     0.000300     NO 
 Maximum Displacement     0.570284     0.001800     NO 
 RMS     Displacement     0.094755     0.001200     NO 
 Predicted change in Energy=-6.113910D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.107719    3.153130   -2.995784
      2          6           0        3.622776    1.711993   -3.313901
      3          6           0        2.288603    1.370889   -2.707468
      4          6           0        1.918409    0.480910   -1.708496
      5          7           0        1.090293    1.986925   -3.100295
      6          6           0        0.062056    1.464332   -2.347713
      7          7           0        0.532932    0.551941   -1.486361
      8          6           0        5.233673    1.275458    0.304059
      9          6           0        5.835728    0.401063    1.425337
     10          6           0        5.359212   -1.072311    1.358821
     11          6           0        3.849596   -1.154122    1.505847
     12          8           0        3.235090   -0.694827    2.508600
     13          8           0        3.198048   -1.707430    0.455381
     14          6           0       -0.266908    5.259277    2.246971
     15          6           0       -0.584115    4.236168    3.359297
     16          6           0       -0.688451    2.817376    2.860514
     17          6           0       -0.733980    2.262080    1.589944
     18          7           0       -0.776604    1.717420    3.729516
     19          6           0       -0.866048    0.564448    2.987085
     20          7           0       -0.844932    0.864418    1.684200
     21          6           0       -4.847312    3.606180   -1.343022
     22          6           0       -5.205742    2.215371   -1.907476
     23          6           0       -4.137387    1.198001   -1.617717
     24          6           0       -3.071612    1.214952   -0.732857
     25          7           0       -4.062149   -0.055774   -2.246362
     26          6           0       -2.970523   -0.733049   -1.755885
     27          7           0       -2.349026    0.022917   -0.845656
     28          1           0        5.090438    3.332261   -3.448072
     29          1           0        4.195812    3.303925   -1.914066
     30          1           0        3.417532    3.911149   -3.390257
     31          1           0        4.357311    0.993410   -2.934825
     32          1           0        3.585959    1.572870   -4.405007
     33          1           0        2.548379   -0.192272   -1.150507
     34          1           0        0.998836    2.690497   -3.821465
     35          1           0       -0.967726    1.758966   -2.458820
     36          1           0        4.141120    1.331953    0.387561
     37          1           0        5.482435    0.868611   -0.686010
     38          1           0        5.629151    2.298105    0.358185
     39          1           0        6.932053    0.415550    1.356875
     40          1           0        5.565583    0.814770    2.405100
     41          1           0        5.657433   -1.538013    0.413380
     42          1           0        5.816621   -1.636441    2.182006
     43          1           0        0.689254    5.031636    1.761176
     44          1           0       -0.202358    6.268344    2.669147
     45          1           0       -1.051332    5.268223    1.479515
     46          1           0        0.195412    4.291384    4.133572
     47          1           0       -1.528598    4.521540    3.847547
     48          1           0       -0.652669    2.759930    0.638182
     49          1           0       -0.761925    1.764405    4.740567
     50          1           0       -0.940785   -0.428748    3.399257
     51          1           0       -4.732323    3.573015   -0.252739
     52          1           0       -3.913804    3.983437   -1.778190
     53          1           0       -5.642160    4.324912   -1.570605
     54          1           0       -5.363872    2.291119   -2.993434
     55          1           0       -6.162450    1.884273   -1.476481
     56          1           0       -2.792903    1.982159   -0.032443
     57          1           0       -4.696699   -0.398318   -2.956588
     58          1           0       -2.644267   -1.709794   -2.070413
     59          8           0        0.878860   -1.270152    1.005457
     60          1           0        1.104292   -0.838264    1.859600
     61          1           0        2.085148   -1.605496    0.604699
     62          6           0       -2.697930   -3.011409    1.416511
     63          8           0       -2.406130   -1.792792    1.243726
     64          7           0       -1.916039   -4.042128    0.919932
     65          6           0       -0.479862   -3.938953    0.662708
     66          6           0       -0.088302   -3.447491   -0.743965
     67          8           0       -0.556696   -2.348815   -1.197299
     68          7           0        0.853582   -4.174695   -1.398008
     69          1           0       -0.052759   -3.195992    1.339341
     70          1           0       -0.025085   -4.911819    0.886346
     71          1           0       -2.361428   -4.938568    0.763368
     72          1           0        1.217735   -5.009116   -0.951431
     73          6           0        1.516948   -3.729243   -2.635301
     74          1           0        1.478215   -4.522032   -3.390708
     75          1           0        0.995443   -2.845103   -3.005967
     76          1           0        2.559191   -3.466447   -2.425093
     77          6           0       -3.910125   -3.430202    2.234584
     78          1           0       -3.733651   -3.153645    3.281743
     79          1           0       -4.792442   -2.879424    1.895215
     80          1           0       -4.110976   -4.505871    2.194616
     81         29           0       -0.640740   -0.528801    0.094410
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0931821      0.0750145      0.0650669
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5176.4262114195 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34063 LenP2D=  123561.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.47D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999909   -0.004679    0.000405   -0.012662 Ang=  -1.55 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7517 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.46231417     A.U. after   20 cycles
            NFock= 20  Conv=0.44D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7518,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34063 LenP2D=  123561.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000082454   -0.000185694    0.000159754
      3        6           0.000272992    0.000120431   -0.000122550
      4        6           0.000314890    0.000145089    0.000641232
      5        7           0.000121581   -0.000130166   -0.000570552
      6        6          -0.000826933    0.000186578    0.000770687
      7        7          -0.001209125   -0.001576256   -0.000055035
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000470802   -0.000360898   -0.000458877
     10        6           0.000017243    0.000447815    0.000516541
     11        6           0.000451086   -0.000037536   -0.002030541
     12        8           0.000070352    0.000182439    0.001607106
     13        8           0.001396185    0.001015223   -0.000665121
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000167105    0.000112196    0.000019429
     16        6           0.000572540    0.000707401    0.000395876
     17        6          -0.000879065    0.002204631    0.001443818
     18        7           0.000414195   -0.000338196    0.001249481
     19        6           0.000974117   -0.002085462   -0.001953380
     20        7          -0.002113320   -0.003578945   -0.001788718
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000366602    0.000185475    0.000147815
     23        6           0.001737336    0.001268316    0.001143460
     24        6          -0.001800131   -0.000342920   -0.001637116
     25        7          -0.000096019   -0.000732267   -0.000618173
     26        6          -0.002037304   -0.001771558   -0.000038545
     27        7          -0.001100577    0.001086879   -0.001220256
     28        1           0.000039764    0.000097127   -0.000064722
     29        1           0.000099061    0.000153677   -0.000027024
     30        1           0.000063320   -0.000003898   -0.000016598
     31        1          -0.000057354    0.000055568    0.000036759
     32        1          -0.000155312   -0.000075927    0.000081614
     33        1          -0.000126675    0.000408390    0.000710003
     34        1           0.000020459    0.000015105   -0.000022605
     35        1           0.000379726   -0.000132688    0.000183578
     36        1          -0.000050890    0.000020864    0.000060560
     37        1          -0.000005174    0.000059005   -0.000098576
     38        1          -0.000055562   -0.000216552   -0.000040951
     39        1          -0.000172009   -0.000047751    0.000002671
     40        1           0.000295170   -0.000089939   -0.000147631
     41        1           0.000452596   -0.000171099    0.000267576
     42        1          -0.000132803    0.000282794    0.000203441
     43        1          -0.000180278    0.000000783   -0.000052112
     44        1           0.000018085    0.000153553    0.000004000
     45        1           0.000011704    0.000030676   -0.000023502
     46        1          -0.000113353   -0.000148672   -0.000151292
     47        1          -0.000143375    0.000206241    0.000276062
     48        1          -0.000698340    0.000260507   -0.000018292
     49        1          -0.000302820   -0.000138707    0.000128200
     50        1           0.000594578   -0.000933684    0.000593201
     51        1           0.000003894   -0.000011223   -0.000034818
     52        1           0.000003192    0.000020661   -0.000047524
     53        1           0.000028659   -0.000118112    0.000031736
     54        1          -0.000090226   -0.000029084   -0.000108561
     55        1           0.000093575   -0.000257709   -0.000051511
     56        1           0.000376594    0.000148948   -0.000360561
     57        1           0.000043257   -0.000051901    0.000118210
     58        1          -0.000081306   -0.000060558   -0.000100696
     59        8           0.002499283    0.002977633    0.001535596
     60        1          -0.001512841   -0.000646567   -0.001737654
     61        1          -0.002368549   -0.001475301    0.000035020
     62        6          -0.002476947   -0.000755986   -0.004084833
     63        8          -0.003941140    0.012255612    0.009050521
     64        7           0.004845868   -0.001598657    0.001351795
     65        6           0.000613380    0.000512426   -0.006984492
     66        6          -0.002470911   -0.003634276    0.005326639
     67        8           0.001578545    0.008336905   -0.003043279
     68        7           0.001722839   -0.001999017    0.000424208
     69        1          -0.003050145   -0.002866051    0.001132941
     70        1          -0.000282392   -0.000242985   -0.000941496
     71        1          -0.000705060    0.002992427    0.005146394
     72        1           0.000760063    0.000233521    0.000456137
     73        6           0.001228159    0.000085175    0.000064816
     74        1          -0.000426116   -0.000331920   -0.000075084
     75        1          -0.000062287   -0.000224113    0.000055404
     76        1          -0.000685088   -0.000103176   -0.000392508
     77        6           0.003431698   -0.003008531   -0.004729368
     78        1          -0.000566140    0.000159200   -0.000556569
     79        1           0.000924078   -0.000165126    0.000759346
     80        1          -0.000223182   -0.000270750   -0.000334628
     81       29           0.003592310   -0.006424942   -0.001360310
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012255612 RMS     0.001771830

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005157018 RMS     0.000993183
 Search for a local minimum.
 Step number   5 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5
 DE= -4.17D-03 DEPred=-6.11D-03 R= 6.82D-01
 TightC=F SS=  1.41D+00  RLast= 4.04D-01 DXNew= 1.5082D+00 1.2106D+00
 Trust test= 6.82D-01 RLast= 4.04D-01 DXMaxT set to 1.21D+00
 ITU=  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00253
     Eigenvalues ---    0.00320   0.00403   0.00494   0.00544   0.00703
     Eigenvalues ---    0.00708   0.00725   0.00745   0.00801   0.00984
     Eigenvalues ---    0.01076   0.01127   0.01245   0.01278   0.01358
     Eigenvalues ---    0.01379   0.01396   0.01406   0.01475   0.01636
     Eigenvalues ---    0.01679   0.01737   0.01754   0.01817   0.01828
     Eigenvalues ---    0.01832   0.01877   0.01920   0.01937   0.01948
     Eigenvalues ---    0.02054   0.02081   0.02100   0.02122   0.02186
     Eigenvalues ---    0.02268   0.02281   0.02297   0.02342   0.02493
     Eigenvalues ---    0.02940   0.03128   0.03350   0.03577   0.03712
     Eigenvalues ---    0.03843   0.03997   0.04311   0.04483   0.04763
     Eigenvalues ---    0.05132   0.05343   0.05370   0.05373   0.05382
     Eigenvalues ---    0.05387   0.05406   0.05412   0.05493   0.05511
     Eigenvalues ---    0.05519   0.05530   0.05576   0.05773   0.06112
     Eigenvalues ---    0.06789   0.06883   0.07228   0.07390   0.07487
     Eigenvalues ---    0.07588   0.07622   0.08267   0.08304   0.09036
     Eigenvalues ---    0.09282   0.09492   0.09573   0.09631   0.10000
     Eigenvalues ---    0.10474   0.10588   0.11816   0.12109   0.12332
     Eigenvalues ---    0.12628   0.12759   0.12897   0.12971   0.13083
     Eigenvalues ---    0.13563   0.13913   0.14774   0.15406   0.15894
     Eigenvalues ---    0.15944   0.15975   0.15985   0.15991   0.15995
     Eigenvalues ---    0.15996   0.15997   0.15998   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16064   0.16138   0.16836   0.17289
     Eigenvalues ---    0.17902   0.18467   0.18548   0.19713   0.21449
     Eigenvalues ---    0.21847   0.22037   0.22173   0.22229   0.22769
     Eigenvalues ---    0.22810   0.22855   0.23047   0.23399   0.23443
     Eigenvalues ---    0.23512   0.23997   0.24383   0.24854   0.24927
     Eigenvalues ---    0.24970   0.25109   0.25443   0.25718   0.27166
     Eigenvalues ---    0.27487   0.28047   0.28054   0.28214   0.29035
     Eigenvalues ---    0.30014   0.30303   0.30944   0.31428   0.31492
     Eigenvalues ---    0.31762   0.33603   0.33653   0.33656   0.33661
     Eigenvalues ---    0.33661   0.33809   0.33837   0.33861   0.33885
     Eigenvalues ---    0.33906   0.33970   0.33975   0.33995   0.34032
     Eigenvalues ---    0.34048   0.34050   0.34085   0.34099   0.34103
     Eigenvalues ---    0.34163   0.34166   0.34169   0.34179   0.34180
     Eigenvalues ---    0.34210   0.34215   0.34244   0.34262   0.34638
     Eigenvalues ---    0.34865   0.35237   0.36046   0.36138   0.36314
     Eigenvalues ---    0.36350   0.36370   0.36384   0.36771   0.39169
     Eigenvalues ---    0.39571   0.39990   0.42417   0.42456   0.42674
     Eigenvalues ---    0.45169   0.45186   0.45396   0.45520   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45668   0.46986   0.48548
     Eigenvalues ---    0.49159   0.49286   0.51247   0.53247   0.54828
     Eigenvalues ---    0.54903   0.55104   0.55548   0.71781   0.79391
     Eigenvalues ---    0.794991000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-7.73792288D-03 EMin= 2.29996353D-03
 Quartic linear search produced a step of  0.00171.
 Iteration  1 RMS(Cart)=  0.13179282 RMS(Int)=  0.00601845
 Iteration  2 RMS(Cart)=  0.01375866 RMS(Int)=  0.00042808
 Iteration  3 RMS(Cart)=  0.00020054 RMS(Int)=  0.00042637
 New curvilinear step failed, DQL= 5.64D-07 SP=-1.17D-01.
 ITry= 1 IFail=1 DXMaxC= 1.11D+00 DCOld= 1.00D+10 DXMaxT= 1.21D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11960757 RMS(Int)=  0.00493903
 Iteration  2 RMS(Cart)=  0.01097342 RMS(Int)=  0.00034692
 Iteration  3 RMS(Cart)=  0.00012858 RMS(Int)=  0.00034614
 New curvilinear step failed, DQL= 2.74D-07 SP=-1.34D-01.
 ITry= 2 IFail=1 DXMaxC= 1.00D+00 DCOld= 1.00D+10 DXMaxT= 1.21D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10712860 RMS(Int)=  0.00394965
 Iteration  2 RMS(Cart)=  0.00853589 RMS(Int)=  0.00027444
 Iteration  3 RMS(Cart)=  0.00007824 RMS(Int)=  0.00027410
 New curvilinear step failed, DQL= 1.24D-07 SP=-1.58D-01.
 ITry= 3 IFail=1 DXMaxC= 8.85D-01 DCOld= 1.00D+10 DXMaxT= 1.21D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09437820 RMS(Int)=  0.00305703
 Iteration  2 RMS(Cart)=  0.00643382 RMS(Int)=  0.00021047
 Iteration  3 RMS(Cart)=  0.00004459 RMS(Int)=  0.00021033
 New curvilinear step failed, DQL= 5.03D-08 SP=-1.73D-01.
 ITry= 4 IFail=1 DXMaxC= 7.72D-01 DCOld= 1.00D+10 DXMaxT= 1.21D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08138149 RMS(Int)=  0.00226771
 Iteration  2 RMS(Cart)=  0.00465410 RMS(Int)=  0.00015494
 Iteration  3 RMS(Cart)=  0.00002333 RMS(Int)=  0.00015489
 New curvilinear step failed, DQL= 1.82D-08 SP=-2.03D-01.
 ITry= 5 IFail=1 DXMaxC= 6.58D-01 DCOld= 1.00D+10 DXMaxT= 1.21D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06816624 RMS(Int)=  0.00158784
 Iteration  2 RMS(Cart)=  0.00318309 RMS(Int)=  0.00010786
 Iteration  3 RMS(Cart)=  0.00001088 RMS(Int)=  0.00010784
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00010784
 ITry= 6 IFail=0 DXMaxC= 5.46D-01 DCOld= 1.00D+10 DXMaxT= 1.21D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62597  -0.00024   0.00000   0.00000   0.00000  -8.62597
    Y1       -5.90251  -0.00023   0.00000   0.00000   0.00000  -5.90251
    Z1       -4.88164   0.00051   0.00000   0.00000   0.00000  -4.88164
    X8      -10.12299   0.00000   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00021   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32694  -0.00059   0.00000   0.00000   0.00000   0.32694
   X14       -1.25142  -0.00059   0.00000   0.00000   0.00000  -1.25142
   Y14       -8.93547  -0.00032   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582  -0.00005   0.00000   0.00000   0.00000   6.01582
   X21        7.85809  -0.00016   0.00000   0.00000   0.00000   7.85809
   Y21       -8.93912   0.00010   0.00000   0.00000   0.00000  -8.93912
   Z21       -0.89221  -0.00051   0.00000   0.00000   0.00000  -0.89221
    R1        2.93562  -0.00082   0.00000  -0.00229  -0.00125   2.93437
    R2        2.07215  -0.00002   0.00000  -0.00005   0.00000   2.07215
    R3        2.07062  -0.00002   0.00000   0.00002   0.00001   2.07062
    R4        2.07574   0.00004   0.00000   0.00014   0.00011   2.07585
    R5        2.84348  -0.00020   0.00000  -0.00203  -0.00104   2.84243
    R6        2.06975   0.00008   0.00000  -0.00010  -0.00005   2.06970
    R7        2.07975  -0.00008   0.00000  -0.00010  -0.00005   2.07970
    R8        2.62329   0.00010   0.00000  -0.00034  -0.00023   2.62306
    R9        2.65220   0.00021   0.00000   0.00010   0.00006   2.65226
   R10        2.65501  -0.00076   0.00000  -0.00074  -0.00040   2.65460
   R11        2.03651   0.00064   0.00000   0.00062   0.00031   2.03683
   R12        2.60258  -0.00001   0.00000  -0.00033  -0.00014   2.60244
   R13        1.91177   0.00000   0.00000   0.00000   0.00000   1.91177
   R14        2.53259  -0.00053   0.00000  -0.00053  -0.00026   2.53233
   R15        2.03495   0.00040   0.00000   0.00042   0.00021   2.03516
   R16        4.24425   0.00008  -0.00003   0.01228   0.00607   4.25033
   R17        2.91796  -0.00006   0.00000  -0.00001   0.00020   2.91816
   R18        2.07340  -0.00005   0.00000   0.00033   0.00009   2.07349
   R19        2.07667   0.00011   0.00000   0.00008   0.00007   2.07674
   R20        2.07452   0.00020   0.00000   0.00010  -0.00001   2.07451
   R21        2.92897   0.00091  -0.00001   0.00143   0.00078   2.92975
   R22        2.07597   0.00016   0.00000   0.00032   0.00016   2.07613
   R23        2.07360  -0.00007   0.00000   0.00005   0.00003   2.07362
   R24        2.87043  -0.00002   0.00000  -0.00037  -0.00025   2.87017
   R25        2.06981  -0.00038   0.00000  -0.00032  -0.00016   2.06965
   R26        2.07448   0.00037   0.00000   0.00040   0.00020   2.07468
   R27        2.38591   0.00139   0.00000   0.00125   0.00062   2.38653
   R28        2.55927   0.00019   0.00000  -0.00053  -0.00028   2.55899
   R29        2.13065  -0.00145   0.00000  -0.00226  -0.00122   2.12942
   R30        2.91817  -0.00051   0.00000  -0.00161  -0.00088   2.91729
   R31        2.07187   0.00017   0.00000   0.00027   0.00008   2.07195
   R32        2.07062  -0.00012   0.00000  -0.00002   0.00004   2.07066
   R33        2.07387   0.00001   0.00000  -0.00013  -0.00001   2.07386
   R34        2.84881  -0.00057   0.00000  -0.00158  -0.00083   2.84798
   R35        2.07888  -0.00005   0.00000  -0.00021  -0.00010   2.07878
   R36        2.08031  -0.00003   0.00000   0.00020   0.00010   2.08041
   R37        2.62174   0.00051   0.00000   0.00088   0.00045   2.62218
   R38        2.65427  -0.00183   0.00001   0.00007   0.00002   2.65429
   R39        2.65549  -0.00124   0.00000  -0.00257  -0.00131   2.65418
   R40        2.03558  -0.00004   0.00000   0.00038   0.00019   2.03577
   R41        2.59695  -0.00012   0.00000   0.00128   0.00062   2.59756
   R42        1.91287   0.00011   0.00000  -0.00003  -0.00001   1.91286
   R43        2.52682  -0.00050   0.00000  -0.00205  -0.00102   2.52580
   R44        2.03697  -0.00065   0.00000  -0.00049  -0.00024   2.03673
   R45        4.01325   0.00172  -0.00007   0.00505   0.00242   4.01567
   R46        2.91620   0.00033   0.00000   0.00157   0.00080   2.91700
   R47        2.07271  -0.00004   0.00000  -0.00019  -0.00008   2.07263
   R48        2.07279   0.00001   0.00000  -0.00001  -0.00004   2.07275
   R49        2.07022   0.00011   0.00000   0.00004   0.00003   2.07025
   R50        2.84112   0.00058   0.00000   0.00065   0.00031   2.84144
   R51        2.07874   0.00010   0.00000   0.00006   0.00003   2.07877
   R52        2.07928   0.00001   0.00000   0.00000   0.00000   2.07928
   R53        2.61790   0.00021   0.00000  -0.00030  -0.00016   2.61773
   R54        2.65425  -0.00052   0.00000   0.00082   0.00042   2.65466
   R55        2.64278  -0.00020   0.00000  -0.00186  -0.00095   2.64184
   R56        2.03254  -0.00050   0.00001   0.00101   0.00051   2.03306
   R57        2.59857   0.00067   0.00000   0.00162   0.00081   2.59939
   R58        1.91265  -0.00006   0.00000  -0.00002  -0.00001   1.91264
   R59        2.52564  -0.00098   0.00000   0.00024   0.00012   2.52576
   R60        2.03477   0.00001   0.00000  -0.00005  -0.00003   2.03475
   R61        3.82937  -0.00068  -0.00008  -0.02317  -0.01167   3.81770
   R62        1.85820  -0.00103   0.00001   0.00173   0.00087   1.85907
   R63        2.48425   0.00034   0.00001   0.00715   0.00351   2.48776
   R64        3.62945   0.00064  -0.00006  -0.02203  -0.01118   3.61827
   R65        2.39036  -0.00390   0.00001  -0.00126  -0.00070   2.38966
   R66        2.61870  -0.00365  -0.00002  -0.01358  -0.00692   2.61178
   R67        2.87465  -0.00028   0.00000  -0.00098  -0.00049   2.87416
   R68        4.64242   0.00324  -0.00014   0.04733   0.02353   4.66595
   R69        2.76405   0.00323  -0.00001   0.00315   0.00154   2.76559
   R70        1.91459   0.00013   0.00000  -0.00028  -0.00014   1.91445
   R71        2.91140  -0.00302   0.00001  -0.00504  -0.00256   2.90884
   R72        2.06339   0.00367  -0.00002   0.00414   0.00205   2.06544
   R73        2.07294  -0.00015   0.00000   0.00023   0.00012   2.07305
   R74        2.41412  -0.00516   0.00001  -0.00502  -0.00244   2.41168
   R75        2.56595  -0.00304   0.00001   0.00085   0.00043   2.56639
   R76        4.22049   0.00287  -0.00008   0.04445   0.02227   4.24276
   R77        1.91628   0.00017   0.00000  -0.00035  -0.00018   1.91610
   R78        2.78334   0.00047   0.00000   0.00027   0.00013   2.78347
   R79        2.07065  -0.00019   0.00000  -0.00011  -0.00005   2.07060
   R80        2.06237   0.00018   0.00000   0.00035   0.00018   2.06255
   R81        2.06968   0.00060   0.00000   0.00064   0.00032   2.07000
   R82        2.07368  -0.00043   0.00000  -0.00044  -0.00022   2.07346
   R83        2.06751   0.00065   0.00000  -0.00089  -0.00045   2.06706
   R84        2.06923  -0.00024   0.00000   0.00074   0.00037   2.06960
    A1        1.92501  -0.00012   0.00000   0.00073   0.00039   1.92540
    A2        1.93363  -0.00023   0.00000  -0.00061  -0.00027   1.93337
    A3        1.95035   0.00000   0.00000   0.00022   0.00012   1.95047
    A4        1.88879   0.00016   0.00000  -0.00020  -0.00011   1.88868
    A5        1.87786   0.00009   0.00000  -0.00012  -0.00010   1.87775
    A6        1.88607   0.00011   0.00000  -0.00003  -0.00004   1.88603
    A7        1.98729   0.00010  -0.00001  -0.00577  -0.00290   1.98439
    A8        1.90542   0.00007   0.00000   0.00188   0.00093   1.90635
    A9        1.90788  -0.00026   0.00001   0.00062   0.00034   1.90822
   A10        1.88223  -0.00005   0.00000   0.00162   0.00081   1.88304
   A11        1.91904   0.00011   0.00000   0.00119   0.00060   1.91964
   A12        1.85733   0.00003   0.00000   0.00091   0.00046   1.85779
   A13        2.30745  -0.00006   0.00000  -0.00041  -0.00027   2.30718
   A14        2.14688  -0.00013   0.00000  -0.00113  -0.00050   2.14638
   A15        1.82878   0.00019   0.00000   0.00153   0.00076   1.82954
   A16        1.92233  -0.00039   0.00000  -0.00230  -0.00113   1.92120
   A17        2.23596   0.00054   0.00000   0.00086   0.00042   2.23638
   A18        2.12489  -0.00015   0.00000   0.00143   0.00071   2.12560
   A19        1.89437  -0.00031   0.00000  -0.00039  -0.00020   1.89417
   A20        2.19195   0.00017   0.00000   0.00051   0.00026   2.19221
   A21        2.19683   0.00014   0.00000  -0.00010  -0.00005   2.19678
   A22        1.92540  -0.00010   0.00000  -0.00120  -0.00063   1.92477
   A23        2.15767   0.00020   0.00000   0.00055   0.00028   2.15796
   A24        2.20009  -0.00010   0.00000   0.00061   0.00032   2.20041
   A25        1.85384   0.00062   0.00000   0.00246   0.00124   1.85507
   A26        2.21714  -0.00148  -0.00001  -0.00789  -0.00410   2.21305
   A27        2.20974   0.00088   0.00000   0.00662   0.00342   2.21316
   A28        1.94137  -0.00010   0.00000  -0.00029  -0.00017   1.94120
   A29        1.93512  -0.00006   0.00000  -0.00012  -0.00014   1.93498
   A30        1.92970   0.00019   0.00000  -0.00019  -0.00013   1.92957
   A31        1.88919   0.00005   0.00000  -0.00019  -0.00006   1.88912
   A32        1.88284  -0.00004   0.00000   0.00043   0.00031   1.88315
   A33        1.88363  -0.00004   0.00000   0.00039   0.00022   1.88385
   A34        1.96846   0.00082   0.00000   0.00542   0.00279   1.97124
   A35        1.91388  -0.00016   0.00000  -0.00037  -0.00017   1.91371
   A36        1.91653  -0.00044   0.00001  -0.00182  -0.00097   1.91556
   A37        1.89302  -0.00017   0.00000  -0.00100  -0.00052   1.89250
   A38        1.89761  -0.00027   0.00000  -0.00203  -0.00103   1.89658
   A39        1.87168   0.00020  -0.00001  -0.00047  -0.00023   1.87145
   A40        1.93114   0.00029   0.00001   0.00415   0.00186   1.93300
   A41        1.93640   0.00017   0.00001   0.00230   0.00122   1.93762
   A42        1.90521  -0.00016  -0.00001  -0.00418  -0.00206   1.90316
   A43        1.90842  -0.00045   0.00001  -0.00058  -0.00024   1.90819
   A44        1.89004   0.00007  -0.00001  -0.00239  -0.00112   1.88892
   A45        1.89160   0.00009   0.00000   0.00051   0.00023   1.89183
   A46        2.14242  -0.00100   0.00001  -0.00238  -0.00125   2.14117
   A47        2.00982   0.00055   0.00000   0.00177   0.00089   2.01071
   A48        2.12999   0.00046  -0.00001   0.00186   0.00087   2.13086
   A49        1.91262  -0.00143   0.00000  -0.00062  -0.00061   1.91202
   A50        1.93986   0.00006   0.00000   0.00059   0.00035   1.94021
   A51        1.92272  -0.00014   0.00000   0.00044   0.00022   1.92295
   A52        1.94153   0.00000   0.00000  -0.00048  -0.00025   1.94128
   A53        1.88657   0.00001   0.00000  -0.00084  -0.00042   1.88615
   A54        1.89145   0.00000   0.00000  -0.00007  -0.00004   1.89142
   A55        1.87973   0.00008   0.00000   0.00034   0.00011   1.87984
   A56        1.98169  -0.00061  -0.00001  -0.00371  -0.00193   1.97976
   A57        1.90515   0.00017   0.00000   0.00092   0.00043   1.90559
   A58        1.90071   0.00019   0.00000   0.00081   0.00048   1.90119
   A59        1.90620   0.00026   0.00000   0.00239   0.00122   1.90742
   A60        1.90851   0.00015   0.00000  -0.00050  -0.00023   1.90828
   A61        1.85748  -0.00014   0.00000   0.00034   0.00016   1.85765
   A62        2.32125   0.00010  -0.00001  -0.00171  -0.00087   2.32038
   A63        2.13728  -0.00037   0.00001   0.00016   0.00007   2.13735
   A64        1.82462   0.00027   0.00000   0.00149   0.00077   1.82538
   A65        1.91693   0.00077  -0.00001  -0.00178  -0.00092   1.91600
   A66        2.24173  -0.00034   0.00002   0.00372   0.00189   2.24362
   A67        2.12341  -0.00043   0.00000  -0.00224  -0.00112   2.12230
   A68        1.90378  -0.00120   0.00001  -0.00193  -0.00097   1.90282
   A69        2.19039   0.00038   0.00000   0.00075   0.00038   2.19077
   A70        2.18890   0.00082  -0.00001   0.00120   0.00060   2.18950
   A71        1.91470   0.00185  -0.00002   0.00001  -0.00001   1.91469
   A72        2.17849  -0.00160   0.00003   0.00113   0.00058   2.17907
   A73        2.18999  -0.00025  -0.00001  -0.00113  -0.00060   2.18940
   A74        1.86475  -0.00169   0.00002   0.00221   0.00113   1.86588
   A75        2.20768   0.00213   0.00000   0.01310   0.00656   2.21424
   A76        2.19415  -0.00037  -0.00002  -0.01068  -0.00546   2.18868
   A77        1.93980   0.00000   0.00000   0.00014   0.00005   1.93986
   A78        1.94178  -0.00009   0.00000  -0.00021  -0.00009   1.94169
   A79        1.92493   0.00010   0.00000  -0.00036  -0.00020   1.92474
   A80        1.89182   0.00003   0.00000   0.00014   0.00008   1.89190
   A81        1.87801  -0.00003   0.00000   0.00018   0.00007   1.87808
   A82        1.88538  -0.00001   0.00000   0.00014   0.00009   1.88547
   A83        1.95447   0.00014   0.00000  -0.00150  -0.00078   1.95369
   A84        1.90967   0.00014  -0.00001  -0.00203  -0.00104   1.90863
   A85        1.90697  -0.00035   0.00001   0.00168   0.00088   1.90786
   A86        1.91666  -0.00014   0.00000  -0.00063  -0.00031   1.91635
   A87        1.91638   0.00020   0.00000   0.00263   0.00132   1.91770
   A88        1.85712   0.00001   0.00000  -0.00007  -0.00004   1.85708
   A89        2.29362   0.00005   0.00000  -0.00433  -0.00220   2.29142
   A90        2.16017   0.00039   0.00000   0.00454   0.00228   2.16246
   A91        1.82926  -0.00044   0.00000  -0.00001   0.00000   1.82925
   A92        1.91299   0.00070  -0.00001  -0.00024  -0.00013   1.91286
   A93        2.24468  -0.00055   0.00002   0.00209   0.00106   2.24574
   A94        2.12543  -0.00016  -0.00001  -0.00191  -0.00097   2.12446
   A95        1.89920  -0.00019   0.00000   0.00043   0.00022   1.89942
   A96        2.19271   0.00000   0.00000   0.00050   0.00025   2.19296
   A97        2.19112   0.00020   0.00000  -0.00092  -0.00046   2.19066
   A98        1.91079   0.00056  -0.00001  -0.00216  -0.00110   1.90970
   A99        2.19337  -0.00028   0.00001   0.00127   0.00065   2.19401
   A100       2.17868  -0.00027   0.00000   0.00082   0.00042   2.17910
   A101       1.87212  -0.00059   0.00001   0.00224   0.00114   1.87326
   A102       2.25264  -0.00001  -0.00004  -0.01087  -0.00551   2.24713
   A103       2.15790   0.00059   0.00002   0.00863   0.00437   2.16228
   A104       1.73805  -0.00067   0.00002  -0.00808  -0.00398   1.73407
   A105       2.00853   0.00100  -0.00002  -0.00056   0.00006   2.00859
   A106       2.31838  -0.00081   0.00001   0.00073  -0.00008   2.31830
   A107       2.13821  -0.00010  -0.00002  -0.00065  -0.00100   2.13721
   A108       2.12059  -0.00130   0.00003   0.00435   0.00253   2.12313
   A109       2.02368   0.00144  -0.00002  -0.00343  -0.00141   2.02227
   A110       2.38235   0.00154  -0.00003   0.01978   0.00903   2.39138
   A111       2.17070  -0.00136   0.00001   0.00112   0.00004   2.17074
   A112       2.05493   0.00036   0.00000  -0.00138  -0.00045   2.05448
   A113       2.05655   0.00100  -0.00001  -0.00087  -0.00023   2.05633
   A114       2.01819   0.00063  -0.00007  -0.00542  -0.00283   2.01536
   A115       1.89979   0.00172   0.00000   0.00733   0.00365   1.90344
   A116       1.88458  -0.00012   0.00001   0.00112   0.00059   1.88518
   A117       1.82278  -0.00271   0.00005  -0.00614  -0.00313   1.81965
   A118       1.94302  -0.00007   0.00001   0.00023   0.00026   1.94328
   A119       1.89121   0.00058   0.00001   0.00354   0.00177   1.89298
   A120       2.10037   0.00251  -0.00006  -0.00473  -0.00275   2.09762
   A121       2.03225   0.00082   0.00002   0.00545   0.00289   2.03514
   A122       2.14599  -0.00328   0.00004   0.00039   0.00039   2.14638
   A123       2.10529  -0.00255  -0.00005   0.00084   0.00024   2.10553
   A124       2.06879  -0.00030   0.00000  -0.00010  -0.00006   2.06872
   A125       2.15925  -0.00089   0.00001  -0.00229  -0.00115   2.15810
   A126       2.04550   0.00121   0.00000   0.00470   0.00234   2.04783
   A127       1.92239   0.00063   0.00000   0.00305   0.00152   1.92391
   A128       1.89136  -0.00018   0.00000   0.00050   0.00026   1.89162
   A129       1.91764   0.00060  -0.00001   0.00267   0.00133   1.91898
   A130       1.91251  -0.00017   0.00000  -0.00025  -0.00013   1.91238
   A131       1.91725  -0.00061   0.00000  -0.00398  -0.00199   1.91526
   A132       1.90237  -0.00028   0.00000  -0.00199  -0.00099   1.90138
   A133       1.89194  -0.00109   0.00002  -0.00085  -0.00040   1.89154
   A134       1.91477   0.00172  -0.00004  -0.00242  -0.00125   1.91352
   A135       1.97902  -0.00065   0.00002   0.00378   0.00191   1.98093
   A136       1.87425  -0.00016   0.00001   0.00282   0.00142   1.87567
   A137       1.88800   0.00044   0.00000  -0.00127  -0.00063   1.88736
   A138       1.91271  -0.00027  -0.00001  -0.00201  -0.00102   1.91169
   A139       1.83531  -0.00201   0.00002  -0.01508  -0.00761   1.82771
   A140       1.55380  -0.00127   0.00006  -0.00414  -0.00213   1.55167
   A141       1.67714   0.00019   0.00003   0.00215   0.00108   1.67821
   A142       2.83175   0.00250   0.00000   0.02603   0.01288   2.84464
   A143       1.53619   0.00223   0.00001   0.03329   0.01680   1.55299
   A144       1.65852   0.00014   0.00001  -0.00578  -0.00280   1.65572
   A145       1.54500   0.00156   0.00000   0.01134   0.00550   1.55050
   A146       1.48893   0.00056   0.00000   0.00948   0.00473   1.49366
   A147       1.31948   0.00351  -0.00005   0.03438   0.01709   1.33656
   A148       1.55608  -0.00006   0.00002  -0.01349  -0.00666   1.54942
   A149       1.71939  -0.00258  -0.00004  -0.03295  -0.01628   1.70311
   A150       1.50076  -0.00142  -0.00005   0.00674   0.00339   1.50415
   A151       1.44883  -0.00111  -0.00001  -0.03630  -0.01803   1.43080
   A152       3.09111   0.00046  -0.00001  -0.09898  -0.05011   3.04100
   A153       3.37150   0.00022   0.00003   0.01822   0.00920   3.38070
   A154       3.23094  -0.00108   0.00009  -0.00200  -0.00106   3.22989
   A155       3.39730   0.00002   0.00009  -0.14052  -0.07001   3.32729
   A156       3.06945   0.00026  -0.00004   0.02111   0.01040   3.07985
   A157       3.22991   0.00125   0.00003   0.00357   0.00169   3.23160
    D1        3.12250   0.00000   0.00000   0.00095   0.00048   3.12298
    D2        1.01820  -0.00006   0.00001   0.00136   0.00071   1.01890
    D3       -1.00700   0.00001   0.00000  -0.00113  -0.00055  -1.00755
    D4        1.03160   0.00002   0.00000   0.00112   0.00054   1.03214
    D5       -1.07270  -0.00004   0.00001   0.00153   0.00077  -1.07194
    D6       -3.09790   0.00004   0.00000  -0.00097  -0.00049  -3.09839
    D7       -1.07266   0.00003   0.00000   0.00143   0.00069  -1.07197
    D8        3.10622  -0.00003   0.00001   0.00184   0.00092   3.10714
    D9        1.08102   0.00005   0.00000  -0.00066  -0.00034   1.08068
   D10       -1.96289  -0.00023   0.00002  -0.01167  -0.00580  -1.96869
   D11        1.16360  -0.00016   0.00001  -0.01377  -0.00685   1.15675
   D12        0.15437  -0.00011   0.00001  -0.01185  -0.00592   0.14845
   D13       -3.00233  -0.00005   0.00000  -0.01395  -0.00697  -3.00930
   D14        2.17270  -0.00005   0.00001  -0.00923  -0.00460   2.16809
   D15       -0.98400   0.00002   0.00000  -0.01133  -0.00565  -0.98965
   D16        3.12259   0.00059  -0.00003   0.00303   0.00152   3.12411
   D17       -0.02185   0.00002  -0.00001  -0.00011  -0.00006  -0.02191
   D18       -0.00590   0.00054  -0.00002   0.00487   0.00244  -0.00346
   D19        3.13284  -0.00003   0.00000   0.00172   0.00086   3.13371
   D20       -3.13028  -0.00018   0.00001   0.00182   0.00089  -3.12939
   D21        0.02018  -0.00014   0.00000  -0.00074  -0.00037   0.01981
   D22       -0.00026  -0.00013   0.00000   0.00020   0.00008  -0.00018
   D23       -3.13299  -0.00009   0.00000  -0.00235  -0.00118  -3.13417
   D24        0.00996  -0.00075   0.00003  -0.00818  -0.00408   0.00588
   D25       -3.05972  -0.00102   0.00001  -0.02585  -0.01294  -3.07266
   D26       -3.12900  -0.00023   0.00001  -0.00527  -0.00262  -3.13162
   D27        0.08451  -0.00049  -0.00001  -0.02294  -0.01148   0.07303
   D28        0.00664  -0.00035   0.00002  -0.00545  -0.00270   0.00395
   D29       -3.12865   0.00015  -0.00001   0.00155   0.00079  -3.12786
   D30        3.13934  -0.00039   0.00002  -0.00288  -0.00143   3.13791
   D31        0.00404   0.00011   0.00000   0.00412   0.00206   0.00610
   D32       -0.01005   0.00066  -0.00003   0.00824   0.00410  -0.00595
   D33        3.06003   0.00080  -0.00001   0.02502   0.01255   3.07259
   D34        3.12506   0.00015   0.00000   0.00103   0.00051   3.12557
   D35       -0.08805   0.00029   0.00002   0.01782   0.00896  -0.07909
   D36        1.68640   0.00046   0.00000   0.00350   0.00166   1.68806
   D37       -2.93971   0.00025   0.00003  -0.00371  -0.00184  -2.94155
   D38        0.11357  -0.00100  -0.00001  -0.00727  -0.00353   0.11003
   D39       -2.42167   0.00096   0.00007   0.04714   0.02375  -2.39792
   D40       -1.38305   0.00019   0.00004  -0.01761  -0.00875  -1.39179
   D41       -1.36914   0.00018  -0.00002  -0.01729  -0.00878  -1.37792
   D42        0.28794  -0.00003   0.00000  -0.02450  -0.01228   0.27566
   D43       -2.94197  -0.00128  -0.00003  -0.02806  -0.01397  -2.95594
   D44        0.80597   0.00068   0.00005   0.02635   0.01331   0.81929
   D45        1.84460  -0.00009   0.00002  -0.03840  -0.01919   1.82541
   D46        1.09430  -0.00010   0.00000   0.00120   0.00055   1.09485
   D47       -3.07734   0.00011   0.00000   0.00329   0.00163  -3.07572
   D48       -1.02498   0.00000   0.00000   0.00142   0.00067  -1.02431
   D49       -1.00888  -0.00007   0.00001   0.00171   0.00084  -1.00804
   D50        1.10266   0.00015   0.00000   0.00380   0.00191   1.10458
   D51       -3.12816   0.00004   0.00000   0.00193   0.00096  -3.12720
   D52       -3.09734  -0.00010   0.00001   0.00142   0.00074  -3.09660
   D53       -0.98580   0.00012   0.00000   0.00351   0.00182  -0.98398
   D54        1.06656   0.00001   0.00000   0.00164   0.00086   1.06742
   D55       -1.05803   0.00032  -0.00003   0.00132   0.00071  -1.05732
   D56        1.06346   0.00006  -0.00001   0.00496   0.00251   1.06597
   D57       -3.13630   0.00017  -0.00002   0.00435   0.00223  -3.13407
   D58        3.10178   0.00011  -0.00003  -0.00104  -0.00053   3.10125
   D59       -1.05992  -0.00015  -0.00001   0.00260   0.00127  -1.05865
   D60        1.02350  -0.00004  -0.00001   0.00199   0.00100   1.02450
   D61        1.07196   0.00011  -0.00002   0.00116   0.00059   1.07254
   D62       -3.08974  -0.00015   0.00000   0.00480   0.00239  -3.08735
   D63       -1.00632  -0.00004  -0.00001   0.00419   0.00211  -1.00421
   D64       -1.00635  -0.00004   0.00003  -0.00561  -0.00270  -1.00905
   D65        2.08919   0.00029   0.00000   0.02467   0.01227   2.10146
   D66        3.13893  -0.00014   0.00001  -0.01082  -0.00530   3.13363
   D67       -0.04871   0.00020  -0.00002   0.01946   0.00967  -0.03904
   D68        1.08108  -0.00003   0.00001  -0.00975  -0.00480   1.07628
   D69       -2.10656   0.00031  -0.00001   0.02053   0.01017  -2.09639
   D70       -3.01954   0.00067  -0.00005  -0.01697  -0.00816  -3.02770
   D71        0.07637   0.00096  -0.00007   0.01295   0.00665   0.08302
   D72       -0.03096   0.00084  -0.00008   0.10294   0.05193   0.02097
   D73        2.27429   0.00105  -0.00011   0.11259   0.05541   2.32970
   D74       -1.04959  -0.00008   0.00000  -0.00314  -0.00154  -1.05114
   D75        1.08151  -0.00004   0.00000  -0.00192  -0.00098   1.08053
   D76        3.10276   0.00000   0.00000  -0.00057  -0.00028   3.10248
   D77       -3.14023  -0.00004   0.00000  -0.00275  -0.00140   3.14156
   D78       -1.00913   0.00000   0.00000  -0.00154  -0.00083  -1.00996
   D79        1.01212   0.00004   0.00000  -0.00019  -0.00014   1.01199
   D80        1.05979  -0.00004   0.00000  -0.00316  -0.00152   1.05827
   D81       -3.09229   0.00000  -0.00001  -0.00194  -0.00096  -3.09325
   D82       -1.07104   0.00004   0.00000  -0.00059  -0.00026  -1.07130
   D83       -0.17591   0.00031   0.00001   0.02193   0.01091  -0.16500
   D84        2.97641   0.00032   0.00002   0.03121   0.01554   2.99195
   D85       -2.30643   0.00032   0.00002   0.02153   0.01079  -2.29564
   D86        0.84589   0.00033   0.00003   0.03081   0.01542   0.86131
   D87        1.95058   0.00025   0.00001   0.02007   0.01003   1.96062
   D88       -1.18028   0.00026   0.00002   0.02935   0.01466  -1.16562
   D89       -3.13350   0.00020  -0.00001   0.00662   0.00322  -3.13027
   D90        0.05869   0.00028   0.00000   0.01350   0.00674   0.06543
   D91       -0.00126   0.00019  -0.00002  -0.00148  -0.00081  -0.00207
   D92       -3.09225   0.00027  -0.00001   0.00541   0.00270  -3.08955
   D93        3.13652  -0.00020   0.00000  -0.00686  -0.00336   3.13316
   D94       -0.02054  -0.00002  -0.00001  -0.00497  -0.00247  -0.02302
   D95        0.00303  -0.00019   0.00001   0.00017   0.00015   0.00318
   D96        3.12915  -0.00001   0.00000   0.00206   0.00104   3.13019
   D97       -0.00099  -0.00013   0.00002   0.00227   0.00120   0.00020
   D98       -2.95564  -0.00041  -0.00001  -0.02199  -0.01097  -2.96661
   D99        3.09404  -0.00020   0.00001  -0.00386  -0.00193   3.09211
   D100       0.13939  -0.00048  -0.00001  -0.02812  -0.01409   0.12531
   D101      -0.00383   0.00011   0.00000   0.00127   0.00060  -0.00322
   D102       3.13687   0.00061  -0.00001   0.01892   0.00940  -3.13692
   D103      -3.12996  -0.00006   0.00001  -0.00062  -0.00028  -3.13025
   D104       0.01073   0.00044   0.00000   0.01703   0.00851   0.01924
   D105       0.00293   0.00001  -0.00001  -0.00213  -0.00109   0.00185
   D106       2.95944   0.00063   0.00002   0.02513   0.01248   2.97192
   D107      -3.13775  -0.00049   0.00000  -0.01993  -0.00995   3.13549
   D108      -0.18125   0.00013   0.00002   0.00733   0.00362  -0.17763
   D109       0.37327  -0.00108   0.00000  -0.05460  -0.02741   0.34586
   D110      -1.20367   0.00038  -0.00007  -0.04737  -0.02378  -1.22745
   D111       2.04727  -0.00046   0.00003  -0.04935  -0.02487   2.02240
   D112      -2.51383  -0.00321  -0.00001  -0.08379  -0.04184  -2.55567
   D113      -2.54744  -0.00136  -0.00003  -0.08527  -0.04273  -2.59017
   D114       2.15880   0.00011  -0.00010  -0.07804  -0.03910   2.11970
   D115      -0.87344  -0.00074   0.00000  -0.08002  -0.04019  -0.91363
   D116       0.84864  -0.00349  -0.00004  -0.11446  -0.05715   0.79149
   D117      -1.06167  -0.00001  -0.00001  -0.00247  -0.00127  -1.06295
   D118       3.09221  -0.00002   0.00000   0.00075   0.00036   3.09258
   D119       1.06539   0.00009   0.00000   0.00103   0.00050   1.06589
   D120       1.04832  -0.00003  -0.00001  -0.00235  -0.00119   1.04712
   D121      -1.08098  -0.00004   0.00000   0.00087   0.00044  -1.08054
   D122      -3.10780   0.00007   0.00000   0.00115   0.00058  -3.10723
   D123       3.14017  -0.00004  -0.00001  -0.00254  -0.00127   3.13890
   D124       1.01087  -0.00004   0.00000   0.00067   0.00037   1.01123
   D125      -1.01595   0.00006   0.00000   0.00095   0.00050  -1.01545
   D126       0.26595  -0.00046   0.00001  -0.01179  -0.00585   0.26010
   D127      -2.89590  -0.00019   0.00002   0.00363   0.00188  -2.89402
   D128       2.39125  -0.00029   0.00000  -0.01582  -0.00791   2.38333
   D129      -0.77060  -0.00002   0.00001  -0.00041  -0.00018  -0.77079
   D130      -1.85572  -0.00024  -0.00001  -0.01474  -0.00737  -1.86309
   D131       1.26562   0.00003   0.00001   0.00067   0.00036   1.26598
   D132      -3.13205  -0.00106   0.00007   0.00423   0.00222  -3.12983
   D133       0.02401   0.00025   0.00000   0.00902   0.00451   0.02852
   D134       0.02696  -0.00130   0.00006  -0.00907  -0.00444   0.02251
   D135      -3.10017   0.00001  -0.00001  -0.00428  -0.00216  -3.10232
   D136       3.13911   0.00064  -0.00005  -0.00511  -0.00265   3.13646
   D137       0.01598   0.00010  -0.00002  -0.00634  -0.00321   0.01277
   D138      -0.01820   0.00085  -0.00004   0.00678   0.00333  -0.01487
   D139      -3.14133   0.00031  -0.00001   0.00556   0.00277  -3.13855
   D140      -0.02621   0.00131  -0.00006   0.00811   0.00397  -0.02224
   D141       3.08106   0.00124  -0.00006   0.00853   0.00416   3.08522
   D142       3.10208   0.00010   0.00001   0.00375   0.00189   3.10397
   D143      -0.07383   0.00003   0.00001   0.00417   0.00208  -0.07175
   D144       0.00257  -0.00006   0.00000  -0.00198  -0.00098   0.00159
   D145      -3.11179  -0.00046   0.00003   0.00044   0.00027  -3.11152
   D146       3.12572   0.00047  -0.00003  -0.00074  -0.00041   3.12531
   D147       0.01136   0.00007   0.00000   0.00168   0.00084   0.01220
   D148       0.01421  -0.00076   0.00004  -0.00367  -0.00179   0.01242
   D149      -3.09538  -0.00068   0.00004  -0.00360  -0.00173  -3.09711
   D150       3.12885  -0.00035   0.00001  -0.00606  -0.00302   3.12583
   D151       0.01926  -0.00028   0.00001  -0.00599  -0.00296   0.01629
   D152      -1.47705   0.00062  -0.00001  -0.02195  -0.01083  -1.48788
   D153       0.35781  -0.00150   0.00002  -0.03748  -0.01866   0.33914
   D154       1.82106  -0.00055   0.00000  -0.02210  -0.01111   1.80995
   D155      -3.01347  -0.00163  -0.00002  -0.05554  -0.02779  -3.04127
   D156       1.62518   0.00052  -0.00001  -0.02167  -0.01071   1.61447
   D157      -2.82315  -0.00160   0.00002  -0.03720  -0.01854  -2.84170
   D158      -1.35989  -0.00066   0.00000  -0.02181  -0.01100  -1.37089
   D159       0.08875  -0.00173  -0.00002  -0.05525  -0.02768   0.06107
   D160       1.83505  -0.00186   0.00003  -0.02538  -0.01270   1.82235
   D161       0.00096   0.00000   0.00000  -0.01140  -0.00563  -0.00467
   D162      -1.48315  -0.00090   0.00001  -0.02400  -0.01177  -1.49492
   D163      -2.91972   0.00022   0.00003   0.00877   0.00454  -2.91518
   D164      -0.48972  -0.00098   0.00001  -0.00907  -0.00459  -0.49431
   D165      -2.32381   0.00088  -0.00002   0.00492   0.00248  -2.32133
   D166       2.47526  -0.00002  -0.00001  -0.00768  -0.00366   2.47160
   D167       1.03869   0.00110   0.00001   0.02509   0.01265   1.05134
   D168       0.02819   0.00232   0.00014   0.14552   0.07296   0.10115
   D169       3.12794   0.00353   0.00002   0.15347   0.07688  -3.07837
   D170       0.46572  -0.00373  -0.00018  -0.15666  -0.07838   0.38735
   D171      -2.72504  -0.00361  -0.00019  -0.18441  -0.09222  -2.81726
   D172      -2.63619  -0.00482  -0.00006  -0.16437  -0.08217  -2.71837
   D173       0.45623  -0.00470  -0.00008  -0.19213  -0.09602   0.36021
   D174      -1.17157  -0.00112   0.00005  -0.02790  -0.01391  -1.18548
   D175       0.87011  -0.00097   0.00005  -0.02635  -0.01314   0.85697
   D176       3.01488  -0.00049   0.00003  -0.02811  -0.01405   3.00083
   D177       1.93078  -0.00001  -0.00006  -0.02039  -0.01024   1.92054
   D178      -2.31072   0.00014  -0.00006  -0.01884  -0.00946  -2.32019
   D179      -0.16596   0.00061  -0.00009  -0.02060  -0.01037  -0.17633
   D180       1.52051  -0.00121   0.00002  -0.10873  -0.05451   1.46600
   D181      -2.54329  -0.00142   0.00009  -0.07333  -0.03643  -2.57972
   D182       2.05704  -0.00102   0.00007  -0.06096  -0.03048   2.02657
   D183      -1.01096   0.00048   0.00009  -0.05748  -0.02879  -1.03975
   D184       0.47008  -0.00080   0.00004  -0.05197  -0.02575   0.44433
   D185      -1.55612   0.00142  -0.00002   0.05105   0.02578  -1.53034
   D186       0.48822  -0.00041   0.00000   0.04504   0.02260   0.51082
   D187       2.53777   0.00115   0.00002   0.05384   0.02703   2.56481
   D188       1.63469   0.00132   0.00000   0.07884   0.03964   1.67433
   D189      -2.60416  -0.00051   0.00002   0.07283   0.03647  -2.56770
   D190      -0.55461   0.00105   0.00003   0.08163   0.04090  -0.51371
   D191       0.94544   0.00042   0.00013   0.05367   0.02689   0.97233
   D192      -2.29591   0.00072   0.00008   0.06573   0.03284  -2.26307
   D193      -1.14157  -0.00019   0.00013   0.05191   0.02612  -1.11545
   D194       1.90027   0.00011   0.00008   0.06397   0.03207   1.93234
   D195       3.10444   0.00070   0.00009   0.05110   0.02569   3.13012
   D196      -0.13691   0.00099   0.00004   0.06316   0.03164  -0.10527
   D197       0.76642  -0.00001  -0.00002  -0.00973  -0.00504   0.76137
   D198      -2.26870  -0.00059   0.00004  -0.02287  -0.01151  -2.28022
   D199       0.04101  -0.00007   0.00006   0.01065   0.00540   0.04641
   D200      -2.94739  -0.00034   0.00004  -0.00796  -0.00391  -2.95130
   D201       3.07999   0.00060   0.00000   0.02275   0.01134   3.09134
   D202       0.09159   0.00033  -0.00001   0.00413   0.00203   0.09362
   D203       2.17648  -0.00122  -0.00013  -0.04226  -0.02113   2.15535
   D204      -2.55240  -0.00252  -0.00007  -0.04641  -0.02339  -2.57579
   D205       0.49657  -0.00131  -0.00016  -0.04165  -0.02089   0.47568
   D206      -1.23301   0.00101  -0.00013  -0.01070  -0.00553  -1.23854
   D207      -2.27212   0.00012   0.00001   0.01121   0.00561  -2.26651
   D208      -0.18015   0.00018   0.00001   0.01302   0.00652  -0.17363
   D209       1.89671   0.00008   0.00001   0.01247   0.00624   1.90295
   D210       1.02078  -0.00003  -0.00001  -0.00679  -0.00340   1.01737
   D211       3.11274   0.00003   0.00000  -0.00498  -0.00250   3.11025
   D212      -1.09358  -0.00007   0.00000  -0.00553  -0.00277  -1.09635
         Item               Value     Threshold  Converged?
 Maximum Force            0.005158     0.000450     NO 
 RMS     Force            0.001005     0.000300     NO 
 Maximum Displacement     0.546187     0.001800     NO 
 RMS     Displacement     0.069370     0.001200     NO 
 Predicted change in Energy=-3.290533D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.106450    3.211701   -2.936226
      2          6           0        3.657083    1.756480   -3.238876
      3          6           0        2.316154    1.404179   -2.655556
      4          6           0        1.938617    0.522864   -1.651830
      5          7           0        1.117897    1.997980   -3.081507
      6          6           0        0.081802    1.471559   -2.342632
      7          7           0        0.547790    0.575700   -1.461707
      8          6           0        5.223100    1.355400    0.378835
      9          6           0        5.881653    0.399108    1.396893
     10          6           0        5.394915   -1.065761    1.252496
     11          6           0        3.895833   -1.159461    1.477916
     12          8           0        3.341573   -0.775920    2.545906
     13          8           0        3.185405   -1.650564    0.434915
     14          6           0       -0.347055    5.272640    2.257859
     15          6           0       -0.701828    4.250787    3.359295
     16          6           0       -0.785016    2.832441    2.856616
     17          6           0       -0.772458    2.277913    1.584700
     18          7           0       -0.920298    1.733183    3.720443
     19          6           0       -0.979757    0.580907    2.973335
     20          7           0       -0.893856    0.881477    1.673808
     21          6           0       -4.869760    3.553736   -1.374137
     22          6           0       -5.198925    2.166104   -1.964783
     23          6           0       -4.123283    1.158844   -1.665942
     24          6           0       -3.073877    1.183172   -0.762030
     25          7           0       -4.014384   -0.085298   -2.309123
     26          6           0       -2.921820   -0.751658   -1.804772
     27          7           0       -2.331884    0.003545   -0.873066
     28          1           0        5.095557    3.402615   -3.369361
     29          1           0        4.166899    3.382992   -1.855660
     30          1           0        3.410804    3.948971   -3.359539
     31          1           0        4.395633    1.058587   -2.830180
     32          1           0        3.647193    1.597235   -4.327777
     33          1           0        2.566532   -0.133128   -1.071193
     34          1           0        1.031629    2.690858   -3.813592
     35          1           0       -0.949705    1.749456   -2.479042
     36          1           0        4.137417    1.408507    0.528549
     37          1           0        5.412380    1.021554   -0.650943
     38          1           0        5.628336    2.370094    0.485152
     39          1           0        6.972590    0.416937    1.268256
     40          1           0        5.669194    0.740759    2.417792
     41          1           0        5.638222   -1.464693    0.261970
     42          1           0        5.895196   -1.685584    2.008055
     43          1           0        0.626973    5.047320    1.807684
     44          1           0       -0.300800    6.282698    2.680114
     45          1           0       -1.102919    5.277769    1.462234
     46          1           0        0.048851    4.308589    4.161312
     47          1           0       -1.664317    4.533937    3.812541
     48          1           0       -0.641015    2.773768    0.637396
     49          1           0       -0.954649    1.780065    4.731014
     50          1           0       -1.087430   -0.411604    3.379494
     51          1           0       -4.778182    3.507342   -0.282161
     52          1           0       -3.931688    3.947821   -1.783778
     53          1           0       -5.668262    4.265827   -1.609742
     54          1           0       -5.333659    2.255622   -3.052862
     55          1           0       -6.160878    1.817306   -1.560235
     56          1           0       -2.819438    1.946391   -0.047745
     57          1           0       -4.628517   -0.429049   -3.036501
     58          1           0       -2.572593   -1.718592   -2.124856
     59          8           0        0.865511   -1.243257    1.036045
     60          1           0        1.076079   -0.801523    1.889477
     61          1           0        2.083715   -1.567383    0.656573
     62          6           0       -2.680028   -3.054950    1.402468
     63          8           0       -2.393045   -1.833579    1.244396
     64          7           0       -1.857592   -4.073433    0.959205
     65          6           0       -0.424577   -3.925422    0.701617
     66          6           0       -0.052010   -3.452288   -0.714983
     67          8           0       -0.538475   -2.366940   -1.177661
     68          7           0        0.886819   -4.180922   -1.372293
     69          1           0       -0.021990   -3.150447    1.358846
     70          1           0        0.064082   -4.876634    0.946252
     71          1           0       -2.263690   -4.995816    0.856106
     72          1           0        1.259120   -5.009779   -0.922301
     73          6           0        1.526749   -3.746745   -2.625913
     74          1           0        1.479877   -4.547478   -3.372386
     75          1           0        0.995286   -2.868857   -2.997567
     76          1           0        2.571616   -3.476763   -2.438162
     77          6           0       -3.936893   -3.490380    2.139997
     78          1           0       -3.827438   -3.222100    3.198276
     79          1           0       -4.800059   -2.943177    1.750128
     80          1           0       -4.127991   -4.567052    2.079221
     81         29           0       -0.641296   -0.523239    0.099446
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0930488      0.0748476      0.0645672
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5170.2599388060 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34039 LenP2D=  123405.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.48D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999981   -0.000670    0.004338   -0.004415 Ang=  -0.71 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7517 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.46542907     A.U. after   19 cycles
            NFock= 19  Conv=0.42D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7517 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7517,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34039 LenP2D=  123405.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000164241   -0.000365357    0.000061541
      3        6           0.000454391    0.000206432   -0.000003687
      4        6           0.000075687   -0.000146502    0.000192649
      5        7           0.000212439   -0.000263598   -0.000464722
      6        6          -0.000541954    0.000236145    0.000236753
      7        7          -0.000815279   -0.000976859    0.000783278
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000471370   -0.000210313   -0.000322545
     10        6          -0.000209551   -0.000259205    0.000223623
     11        6           0.000016953    0.001384918    0.001070502
     12        8           0.000253173   -0.000515662   -0.000886229
     13        8           0.002473963    0.001619836    0.001618831
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000129508    0.000063064   -0.000001394
     16        6           0.000782101    0.000471931    0.000436828
     17        6          -0.001240140    0.002055487    0.001467898
     18        7           0.000340406   -0.000318893    0.000874606
     19        6           0.001130621   -0.001727253   -0.001192652
     20        7          -0.001847888   -0.002749748   -0.002120300
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000219071    0.000078842   -0.000008655
     23        6           0.001266974    0.001001284    0.000805673
     24        6          -0.001471037   -0.000296678   -0.001005655
     25        7          -0.000121529   -0.000552717   -0.000409613
     26        6          -0.001634892   -0.002168652   -0.000043330
     27        7          -0.000907877    0.001573171   -0.001131479
     28        1           0.000024651    0.000058148   -0.000050191
     29        1           0.000086659    0.000115497    0.000001011
     30        1           0.000026014    0.000023464   -0.000013734
     31        1           0.000054939    0.000000841   -0.000066374
     32        1          -0.000175927   -0.000044503    0.000066692
     33        1           0.000109024    0.000575150    0.000300130
     34        1           0.000014267    0.000018850   -0.000010350
     35        1           0.000316595   -0.000118967    0.000200173
     36        1          -0.000007534   -0.000039955   -0.000007980
     37        1          -0.000044402    0.000050206    0.000130369
     38        1           0.000017573   -0.000209786   -0.000047730
     39        1          -0.000155106   -0.000088905    0.000016630
     40        1           0.000268741   -0.000089680   -0.000120454
     41        1           0.000241842   -0.000206130    0.000169282
     42        1          -0.000024163    0.000300744    0.000055645
     43        1          -0.000154153    0.000021384   -0.000024729
     44        1           0.000017498    0.000161465   -0.000018664
     45        1          -0.000009668    0.000002446   -0.000030030
     46        1          -0.000131878   -0.000108242   -0.000111625
     47        1          -0.000184340    0.000194737    0.000257884
     48        1          -0.000450561    0.000170141    0.000070039
     49        1          -0.000218353   -0.000165372    0.000158159
     50        1           0.000441897   -0.000753189    0.000483881
     51        1           0.000000250   -0.000006111   -0.000027752
     52        1           0.000002377    0.000044443   -0.000056891
     53        1           0.000027211   -0.000102381    0.000028934
     54        1          -0.000031324   -0.000001687   -0.000124991
     55        1           0.000032700   -0.000217777   -0.000001508
     56        1           0.000395890    0.000169768   -0.000538297
     57        1           0.000098226   -0.000032828    0.000138279
     58        1           0.000001423    0.000054650    0.000047948
     59        8          -0.001606482    0.003568677    0.005313959
     60        1           0.000335425   -0.000311846   -0.002154744
     61        1          -0.002156025   -0.002667232   -0.004714213
     62        6          -0.002597177    0.000160763   -0.004037802
     63        8          -0.003357482    0.009380104    0.008313322
     64        7           0.004756456   -0.000848601    0.000921169
     65        6           0.000214268    0.001624140   -0.005662761
     66        6          -0.002157142   -0.002332518    0.004773293
     67        8           0.001084693    0.006098677   -0.003029814
     68        7           0.001842239   -0.002180920    0.000351301
     69        1          -0.002395825   -0.002342532    0.000994997
     70        1          -0.000186962   -0.000401166   -0.000791456
     71        1          -0.000774561    0.002041324    0.003970643
     72        1           0.000449333    0.000146573    0.000499914
     73        6           0.000877734    0.000124641    0.000061223
     74        1          -0.000216289   -0.000241426   -0.000073200
     75        1          -0.000023730   -0.000125062    0.000121413
     76        1          -0.000516639   -0.000101757   -0.000209205
     77        6           0.002357264   -0.002660434   -0.003539835
     78        1          -0.000253902    0.000063057   -0.000352032
     79        1           0.000859685   -0.000181111    0.000555225
     80        1          -0.000254085   -0.000313661   -0.000411689
     81       29           0.004255260   -0.006725014   -0.002357017
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009380104 RMS     0.001604170

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004201685 RMS     0.000873205
 Search for a local minimum.
 Step number   6 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    4    5    6
 DE= -3.11D-03 DEPred=-3.29D-03 R= 9.47D-01
 TightC=F SS=  1.41D+00  RLast= 3.16D-01 DXNew= 2.0360D+00 9.4939D-01
 Trust test= 9.47D-01 RLast= 3.16D-01 DXMaxT set to 1.21D+00
 ITU=  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00252
     Eigenvalues ---    0.00321   0.00323   0.00496   0.00540   0.00668
     Eigenvalues ---    0.00708   0.00723   0.00773   0.00787   0.01000
     Eigenvalues ---    0.01061   0.01106   0.01201   0.01278   0.01369
     Eigenvalues ---    0.01380   0.01393   0.01401   0.01580   0.01627
     Eigenvalues ---    0.01689   0.01727   0.01788   0.01823   0.01831
     Eigenvalues ---    0.01839   0.01883   0.01937   0.01940   0.02038
     Eigenvalues ---    0.02058   0.02087   0.02119   0.02162   0.02242
     Eigenvalues ---    0.02275   0.02285   0.02305   0.02345   0.02796
     Eigenvalues ---    0.02913   0.03307   0.03390   0.03647   0.03706
     Eigenvalues ---    0.03907   0.04033   0.04368   0.04640   0.04844
     Eigenvalues ---    0.05129   0.05365   0.05373   0.05374   0.05382
     Eigenvalues ---    0.05387   0.05414   0.05422   0.05495   0.05509
     Eigenvalues ---    0.05521   0.05529   0.05599   0.05752   0.06062
     Eigenvalues ---    0.06791   0.06880   0.07312   0.07384   0.07456
     Eigenvalues ---    0.07491   0.07610   0.08290   0.08295   0.09049
     Eigenvalues ---    0.09274   0.09479   0.09558   0.09609   0.10007
     Eigenvalues ---    0.10479   0.10520   0.11853   0.12083   0.12355
     Eigenvalues ---    0.12615   0.12759   0.12888   0.12953   0.13109
     Eigenvalues ---    0.13609   0.13955   0.14762   0.15556   0.15880
     Eigenvalues ---    0.15922   0.15971   0.15978   0.15990   0.15995
     Eigenvalues ---    0.15996   0.15997   0.15998   0.15999   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16013   0.16134   0.16153   0.16641   0.17643
     Eigenvalues ---    0.18055   0.18394   0.18589   0.19754   0.21458
     Eigenvalues ---    0.21839   0.22033   0.22140   0.22191   0.22751
     Eigenvalues ---    0.22812   0.22875   0.23194   0.23401   0.23500
     Eigenvalues ---    0.23556   0.23946   0.24373   0.24870   0.24949
     Eigenvalues ---    0.24976   0.25229   0.25449   0.26012   0.27150
     Eigenvalues ---    0.27485   0.28040   0.28066   0.28216   0.28777
     Eigenvalues ---    0.30012   0.30305   0.31058   0.31396   0.31490
     Eigenvalues ---    0.31760   0.33603   0.33653   0.33656   0.33661
     Eigenvalues ---    0.33661   0.33812   0.33837   0.33861   0.33885
     Eigenvalues ---    0.33906   0.33970   0.33975   0.33996   0.34031
     Eigenvalues ---    0.34048   0.34053   0.34085   0.34099   0.34102
     Eigenvalues ---    0.34163   0.34166   0.34169   0.34179   0.34180
     Eigenvalues ---    0.34211   0.34216   0.34244   0.34267   0.34638
     Eigenvalues ---    0.34718   0.35241   0.36020   0.36115   0.36257
     Eigenvalues ---    0.36330   0.36351   0.36384   0.36515   0.39192
     Eigenvalues ---    0.39597   0.39995   0.42423   0.42462   0.42672
     Eigenvalues ---    0.45169   0.45186   0.45365   0.45520   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45668   0.46655   0.48546
     Eigenvalues ---    0.49158   0.49284   0.51377   0.53240   0.54847
     Eigenvalues ---    0.54909   0.55133   0.55573   0.71540   0.78878
     Eigenvalues ---    0.796931000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-9.53770012D-03 EMin= 2.29962317D-03
 Quartic linear search produced a step of  1.56412.
 Iteration  1 RMS(Cart)=  0.17109374 RMS(Int)=  0.01340281
 Iteration  2 RMS(Cart)=  0.04235496 RMS(Int)=  0.00132005
 Iteration  3 RMS(Cart)=  0.00148931 RMS(Int)=  0.00113072
 New curvilinear step failed, DQL= 1.69D-05 SP=-8.27D-03.
 ITry= 1 IFail=1 DXMaxC= 1.12D+00 DCOld= 1.00D+10 DXMaxT= 1.21D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15592077 RMS(Int)=  0.01058803
 Iteration  2 RMS(Cart)=  0.03422128 RMS(Int)=  0.00109835
 Iteration  3 RMS(Cart)=  0.00097023 RMS(Int)=  0.00100110
 New curvilinear step failed, DQL= 8.23D-06 SP=-7.34D-03.
 ITry= 2 IFail=1 DXMaxC= 9.42D-01 DCOld= 1.00D+10 DXMaxT= 1.21D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14036043 RMS(Int)=  0.00811610
 Iteration  2 RMS(Cart)=  0.02622437 RMS(Int)=  0.00092698
 Iteration  3 RMS(Cart)=  0.00057635 RMS(Int)=  0.00088610
 New curvilinear step failed, DQL= 3.98D-06 SP=-4.89D-03.
 ITry= 3 IFail=1 DXMaxC= 7.54D-01 DCOld= 1.00D+10 DXMaxT= 1.21D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12545324 RMS(Int)=  0.00602697
 Iteration  2 RMS(Cart)=  0.01862271 RMS(Int)=  0.00079745
 Iteration  3 RMS(Cart)=  0.00030072 RMS(Int)=  0.00078432
 New curvilinear step failed, DQL= 1.97D-06 SP=-1.89D-03.
 ITry= 4 IFail=1 DXMaxC= 7.02D-01 DCOld= 1.00D+10 DXMaxT= 1.21D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11225408 RMS(Int)=  0.00435748
 Iteration  2 RMS(Cart)=  0.01157098 RMS(Int)=  0.00069720
 Iteration  3 RMS(Cart)=  0.00012720 RMS(Int)=  0.00069435
 New curvilinear step failed, DQL= 1.76D-06 SP=-7.63D-04.
 ITry= 5 IFail=1 DXMaxC= 6.55D-01 DCOld= 1.00D+10 DXMaxT= 1.21D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10173675 RMS(Int)=  0.00321407
 Iteration  2 RMS(Cart)=  0.00695033 RMS(Int)=  0.00061559
 Iteration  3 RMS(Cart)=  0.00004993 RMS(Int)=  0.00061504
 New curvilinear step failed, DQL= 4.19D-06 SP=-2.81D-04.
 ITry= 6 IFail=1 DXMaxC= 6.09D-01 DCOld= 1.00D+10 DXMaxT= 1.21D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09376012 RMS(Int)=  0.00251192
 Iteration  2 RMS(Cart)=  0.00525800 RMS(Int)=  0.00054610
 Iteration  3 RMS(Cart)=  0.00002526 RMS(Int)=  0.00054597
 Iteration  4 RMS(Cart)=  0.00000059 RMS(Int)=  0.00054597
 ITry= 7 IFail=0 DXMaxC= 5.62D-01 DCOld= 1.00D+10 DXMaxT= 1.21D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62597   0.00008   0.00000   0.00000   0.00000  -8.62597
    Y1       -5.90251  -0.00045   0.00000   0.00000   0.00000  -5.90251
    Z1       -4.88164   0.00015   0.00000   0.00000   0.00000  -4.88164
    X8      -10.12299   0.00002   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00024   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32694  -0.00010   0.00000   0.00000   0.00000   0.32694
   X14       -1.25142  -0.00052   0.00000   0.00000   0.00000  -1.25142
   Y14       -8.93547  -0.00012   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582  -0.00004   0.00000   0.00000   0.00000   6.01582
   X21        7.85809  -0.00021   0.00000   0.00000   0.00000   7.85809
   Y21       -8.93912   0.00003   0.00000   0.00000   0.00000  -8.93912
   Z21       -0.89221  -0.00041   0.00000   0.00000   0.00000  -0.89221
    R1        2.93437  -0.00055  -0.00195  -0.00177  -0.00300   2.93137
    R2        2.07215  -0.00001   0.00000   0.00011   0.00011   2.07226
    R3        2.07062   0.00000   0.00001  -0.00002   0.00001   2.07064
    R4        2.07585   0.00000   0.00017  -0.00018   0.00019   2.07604
    R5        2.84243  -0.00008  -0.00163  -0.00159  -0.00235   2.84009
    R6        2.06970  -0.00004  -0.00008  -0.00032  -0.00021   2.06949
    R7        2.07970  -0.00007  -0.00008  -0.00027  -0.00019   2.07951
    R8        2.62306  -0.00023  -0.00036  -0.00048  -0.00071   2.62235
    R9        2.65226   0.00035   0.00010  -0.00035  -0.00002   2.65224
   R10        2.65460  -0.00081  -0.00063  -0.00113  -0.00116   2.65345
   R11        2.03683   0.00052   0.00049   0.00013   0.00054   2.03736
   R12        2.60244   0.00011  -0.00022  -0.00011  -0.00022   2.60222
   R13        1.91177  -0.00001   0.00000   0.00001   0.00001   1.91178
   R14        2.53233  -0.00023  -0.00041  -0.00063  -0.00065   2.53167
   R15        2.03516   0.00033   0.00033   0.00030   0.00044   2.03560
   R16        4.25033  -0.00050   0.00950   0.00578   0.01170   4.26202
   R17        2.91816   0.00026   0.00031   0.00027   0.00087   2.91903
   R18        2.07349   0.00000   0.00014   0.00024   0.00012   2.07360
   R19        2.07674  -0.00012   0.00011  -0.00023   0.00010   2.07684
   R20        2.07451   0.00014  -0.00002   0.00016  -0.00016   2.07434
   R21        2.92975   0.00082   0.00122   0.00163   0.00209   2.93184
   R22        2.07613   0.00014   0.00025   0.00023   0.00034   2.07646
   R23        2.07362  -0.00008   0.00004   0.00015   0.00010   2.07373
   R24        2.87017   0.00027  -0.00040   0.00007  -0.00046   2.86972
   R25        2.06965  -0.00024  -0.00025  -0.00038  -0.00040   2.06924
   R26        2.07468   0.00027   0.00031   0.00054   0.00053   2.07521
   R27        2.38653  -0.00063   0.00097   0.00066   0.00123   2.38776
   R28        2.55899   0.00040  -0.00044   0.00190   0.00035   2.55933
   R29        2.12942  -0.00244  -0.00191  -0.00263  -0.00312   2.12631
   R30        2.91729  -0.00034  -0.00137  -0.00129  -0.00213   2.91516
   R31        2.07195   0.00015   0.00013   0.00027   0.00011   2.07206
   R32        2.07066  -0.00014   0.00006  -0.00020   0.00008   2.07073
   R33        2.07386   0.00001  -0.00002  -0.00007   0.00011   2.07397
   R34        2.84798  -0.00036  -0.00130  -0.00159  -0.00204   2.84594
   R35        2.07878  -0.00001  -0.00016  -0.00005  -0.00018   2.07860
   R36        2.08041  -0.00008   0.00016   0.00003   0.00017   2.08058
   R37        2.62218   0.00047   0.00070   0.00028   0.00086   2.62304
   R38        2.65429  -0.00160   0.00003  -0.00020  -0.00016   2.65413
   R39        2.65418  -0.00083  -0.00204  -0.00220  -0.00293   2.65125
   R40        2.03577  -0.00007   0.00030   0.00043   0.00047   2.03624
   R41        2.59756  -0.00005   0.00096   0.00134   0.00140   2.59896
   R42        1.91286   0.00012  -0.00002  -0.00009  -0.00006   1.91280
   R43        2.52580   0.00006  -0.00160  -0.00101  -0.00196   2.52384
   R44        2.03673  -0.00051  -0.00038  -0.00043  -0.00055   2.03618
   R45        4.01567   0.00152   0.00379   0.00430   0.00545   4.02112
   R46        2.91700   0.00018   0.00125   0.00148   0.00187   2.91888
   R47        2.07263  -0.00003  -0.00012  -0.00013  -0.00008   2.07255
   R48        2.07275   0.00000  -0.00006  -0.00033  -0.00025   2.07251
   R49        2.07025   0.00010   0.00005   0.00038   0.00015   2.07040
   R50        2.84144   0.00045   0.00049   0.00067   0.00081   2.84225
   R51        2.07877   0.00011   0.00005   0.00034   0.00018   2.07895
   R52        2.07928  -0.00002   0.00000  -0.00023  -0.00009   2.07918
   R53        2.61773   0.00019  -0.00026  -0.00021  -0.00026   2.61748
   R54        2.65466  -0.00063   0.00065   0.00026   0.00075   2.65542
   R55        2.64184  -0.00006  -0.00148  -0.00138  -0.00197   2.63986
   R56        2.03306  -0.00066   0.00080   0.00019   0.00088   2.03393
   R57        2.59939   0.00038   0.00127   0.00167   0.00191   2.60130
   R58        1.91264  -0.00004  -0.00001   0.00002  -0.00001   1.91264
   R59        2.52576  -0.00094   0.00019  -0.00003   0.00017   2.52593
   R60        2.03475   0.00002  -0.00004  -0.00009  -0.00008   2.03467
   R61        3.81770  -0.00055  -0.01826  -0.02332  -0.02753   3.79017
   R62        1.85907  -0.00205   0.00136   0.00026   0.00147   1.86053
   R63        2.48776   0.00054   0.00549   0.01252   0.01036   2.49812
   R64        3.61827   0.00218  -0.01748  -0.01188  -0.02241   3.59586
   R65        2.38966  -0.00242  -0.00109  -0.00219  -0.00251   2.38714
   R66        2.61178  -0.00273  -0.01082  -0.01588  -0.01786   2.59393
   R67        2.87416  -0.00011  -0.00077  -0.00009  -0.00081   2.87335
   R68        4.66595   0.00257   0.03680   0.03891   0.05233   4.71828
   R69        2.76559   0.00277   0.00240   0.00553   0.00448   2.77007
   R70        1.91445   0.00005  -0.00022  -0.00071  -0.00051   1.91394
   R71        2.90884  -0.00236  -0.00400  -0.00599  -0.00672   2.90212
   R72        2.06544   0.00304   0.00321   0.00769   0.00629   2.07173
   R73        2.07305  -0.00033   0.00018  -0.00098  -0.00021   2.07284
   R74        2.41168  -0.00340  -0.00381  -0.00409  -0.00504   2.40663
   R75        2.56639  -0.00311   0.00068  -0.00009   0.00064   2.56703
   R76        4.24276   0.00236   0.03484   0.04096   0.05205   4.29481
   R77        1.91610   0.00016  -0.00028  -0.00023  -0.00037   1.91573
   R78        2.78347   0.00016   0.00021  -0.00056  -0.00002   2.78346
   R79        2.07060  -0.00011  -0.00008  -0.00013  -0.00013   2.07047
   R80        2.06255   0.00009   0.00028   0.00016   0.00034   2.06288
   R81        2.07000   0.00048   0.00050   0.00114   0.00096   2.07095
   R82        2.07346  -0.00031  -0.00035  -0.00018  -0.00042   2.07304
   R83        2.06706   0.00061  -0.00071  -0.00072  -0.00100   2.06606
   R84        2.06960  -0.00027   0.00058   0.00062   0.00083   2.07043
    A1        1.92540  -0.00007   0.00061   0.00077   0.00099   1.92638
    A2        1.93337  -0.00018  -0.00042  -0.00052  -0.00053   1.93284
    A3        1.95047   0.00000   0.00019   0.00048   0.00044   1.95090
    A4        1.88868   0.00013  -0.00017  -0.00041  -0.00040   1.88829
    A5        1.87775   0.00006  -0.00016  -0.00046  -0.00045   1.87730
    A6        1.88603   0.00009  -0.00006   0.00011  -0.00009   1.88594
    A7        1.98439   0.00023  -0.00454  -0.00399  -0.00616   1.97823
    A8        1.90635  -0.00016   0.00145  -0.00068   0.00115   1.90750
    A9        1.90822  -0.00004   0.00053   0.00270   0.00164   1.90986
   A10        1.88304  -0.00012   0.00127  -0.00073   0.00098   1.88402
   A11        1.91964   0.00007   0.00093   0.00286   0.00208   1.92172
   A12        1.85779   0.00000   0.00072   0.00000   0.00071   1.85850
   A13        2.30718  -0.00065  -0.00042  -0.00175  -0.00128   2.30591
   A14        2.14638   0.00044  -0.00078   0.00079  -0.00032   2.14606
   A15        1.82954   0.00021   0.00119   0.00095   0.00157   1.83112
   A16        1.92120  -0.00017  -0.00177  -0.00093  -0.00208   1.91912
   A17        2.23638   0.00048   0.00066   0.00028   0.00074   2.23712
   A18        2.12560  -0.00031   0.00111   0.00065   0.00133   2.12693
   A19        1.89417  -0.00039  -0.00031  -0.00079  -0.00065   1.89351
   A20        2.19221   0.00020   0.00040   0.00046   0.00060   2.19281
   A21        2.19678   0.00019  -0.00008   0.00031   0.00006   2.19684
   A22        1.92477  -0.00012  -0.00098  -0.00016  -0.00109   1.92368
   A23        2.15796   0.00021   0.00044   0.00044   0.00063   2.15859
   A24        2.20041  -0.00009   0.00050  -0.00021   0.00043   2.20084
   A25        1.85507   0.00047   0.00193   0.00087   0.00227   1.85734
   A26        2.21305  -0.00125  -0.00641  -0.00776  -0.00996   2.20308
   A27        2.21316   0.00079   0.00535   0.00816   0.00879   2.22195
   A28        1.94120   0.00004  -0.00026  -0.00005  -0.00036   1.94083
   A29        1.93498  -0.00017  -0.00022  -0.00024  -0.00051   1.93447
   A30        1.92957   0.00025  -0.00020  -0.00045  -0.00042   1.92915
   A31        1.88912   0.00004  -0.00010   0.00036   0.00007   1.88919
   A32        1.88315  -0.00012   0.00048   0.00021   0.00078   1.88393
   A33        1.88385  -0.00004   0.00034   0.00022   0.00051   1.88436
   A34        1.97124   0.00045   0.00436   0.00540   0.00684   1.97809
   A35        1.91371  -0.00018  -0.00026  -0.00135  -0.00083   1.91288
   A36        1.91556  -0.00021  -0.00152  -0.00127  -0.00221   1.91335
   A37        1.89250   0.00000  -0.00082  -0.00173  -0.00161   1.89089
   A38        1.89658  -0.00020  -0.00161  -0.00114  -0.00215   1.89443
   A39        1.87145   0.00013  -0.00037  -0.00017  -0.00040   1.87105
   A40        1.93300   0.00014   0.00292   0.00355   0.00402   1.93703
   A41        1.93762  -0.00011   0.00191   0.00155   0.00266   1.94028
   A42        1.90316   0.00016  -0.00321  -0.00323  -0.00447   1.89869
   A43        1.90819  -0.00015  -0.00037  -0.00082  -0.00066   1.90752
   A44        1.88892  -0.00009  -0.00175  -0.00143  -0.00218   1.88674
   A45        1.89183   0.00005   0.00035   0.00023   0.00041   1.89223
   A46        2.14117   0.00019  -0.00195  -0.00337  -0.00345   2.13772
   A47        2.01071   0.00091   0.00139   0.00083   0.00182   2.01254
   A48        2.13086  -0.00113   0.00137   0.00151   0.00183   2.13270
   A49        1.91202  -0.00273  -0.00095   0.00699   0.00120   1.91322
   A50        1.94021   0.00000   0.00055  -0.00030   0.00058   1.94079
   A51        1.92295  -0.00012   0.00035   0.00074   0.00067   1.92362
   A52        1.94128   0.00006  -0.00039   0.00014  -0.00034   1.94094
   A53        1.88615   0.00001  -0.00065  -0.00089  -0.00099   1.88516
   A54        1.89142   0.00000  -0.00006  -0.00014  -0.00013   1.89128
   A55        1.87984   0.00005   0.00017   0.00044   0.00017   1.88001
   A56        1.97976  -0.00039  -0.00303  -0.00449  -0.00497   1.97479
   A57        1.90559   0.00011   0.00068   0.00057   0.00083   1.90641
   A58        1.90119   0.00013   0.00074   0.00158   0.00155   1.90273
   A59        1.90742   0.00016   0.00191   0.00211   0.00279   1.91021
   A60        1.90828   0.00012  -0.00036   0.00047  -0.00014   1.90814
   A61        1.85765  -0.00011   0.00026   0.00004   0.00025   1.85790
   A62        2.32038   0.00013  -0.00136  -0.00229  -0.00224   2.31814
   A63        2.13735  -0.00031   0.00010   0.00134   0.00052   2.13786
   A64        1.82538   0.00018   0.00120   0.00089   0.00160   1.82698
   A65        1.91600   0.00083  -0.00145  -0.00072  -0.00178   1.91422
   A66        2.24362  -0.00044   0.00295   0.00279   0.00408   2.24770
   A67        2.12230  -0.00039  -0.00175  -0.00229  -0.00267   2.11963
   A68        1.90282  -0.00089  -0.00151  -0.00127  -0.00203   1.90078
   A69        2.19077   0.00021   0.00059  -0.00003   0.00059   2.19135
   A70        2.18950   0.00068   0.00094   0.00129   0.00146   2.19096
   A71        1.91469   0.00156  -0.00001  -0.00020  -0.00004   1.91465
   A72        2.17907  -0.00136   0.00090   0.00181   0.00149   2.18055
   A73        2.18940  -0.00021  -0.00093  -0.00172  -0.00177   2.18763
   A74        1.86588  -0.00169   0.00177   0.00129   0.00224   1.86812
   A75        2.21424   0.00200   0.01026   0.01556   0.01653   2.23077
   A76        2.18868  -0.00025  -0.00855  -0.01229  -0.01407   2.17461
   A77        1.93986   0.00001   0.00009   0.00061   0.00027   1.94013
   A78        1.94169  -0.00012  -0.00014  -0.00091  -0.00048   1.94121
   A79        1.92474   0.00009  -0.00031  -0.00042  -0.00045   1.92428
   A80        1.89190   0.00004   0.00013   0.00029   0.00022   1.89212
   A81        1.87808  -0.00003   0.00011   0.00010   0.00013   1.87820
   A82        1.88547   0.00001   0.00014   0.00037   0.00036   1.88583
   A83        1.95369   0.00011  -0.00122  -0.00136  -0.00165   1.95204
   A84        1.90863   0.00015  -0.00162  -0.00131  -0.00226   1.90637
   A85        1.90786  -0.00031   0.00138   0.00094   0.00179   1.90964
   A86        1.91635  -0.00012  -0.00049  -0.00032  -0.00065   1.91570
   A87        1.91770   0.00016   0.00207   0.00231   0.00296   1.92066
   A88        1.85708   0.00001  -0.00006  -0.00021  -0.00013   1.85695
   A89        2.29142   0.00019  -0.00344  -0.00340  -0.00471   2.28671
   A90        2.16246   0.00017   0.00357   0.00401   0.00501   2.16747
   A91        1.82925  -0.00036  -0.00001  -0.00053  -0.00025   1.82900
   A92        1.91286   0.00059  -0.00020   0.00072   0.00007   1.91293
   A93        2.24574  -0.00052   0.00166   0.00178   0.00239   2.24813
   A94        2.12446  -0.00008  -0.00151  -0.00235  -0.00244   2.12202
   A95        1.89942  -0.00018   0.00034   0.00001   0.00037   1.89979
   A96        2.19296  -0.00001   0.00040   0.00033   0.00052   2.19348
   A97        2.19066   0.00020  -0.00072  -0.00040  -0.00090   2.18976
   A98        1.90970   0.00066  -0.00171  -0.00083  -0.00202   1.90767
   A99        2.19401  -0.00028   0.00101   0.00108   0.00143   2.19545
   A100       2.17910  -0.00037   0.00065  -0.00025   0.00054   2.17964
   A101       1.87326  -0.00068   0.00178   0.00046   0.00194   1.87520
   A102       2.24713  -0.00020  -0.00861  -0.01518  -0.01453   2.23260
   A103       2.16228   0.00087   0.00684   0.01469   0.01259   2.17486
   A104       1.73407   0.00094  -0.00623  -0.00114  -0.00668   1.72739
   A105       2.00859  -0.00027   0.00009  -0.00312  -0.00057   2.00801
   A106       2.31830  -0.00126  -0.00012  -0.00562  -0.00327   2.31504
   A107       2.13721   0.00072  -0.00157   0.00344  -0.00460   2.13261
   A108       2.12313  -0.00202   0.00396  -0.00139   0.00562   2.12874
   A109       2.02227   0.00134  -0.00220  -0.00198  -0.00081   2.02146
   A110       2.39138   0.00082   0.01412   0.01109   0.01261   2.40399
   A111       2.17074  -0.00160   0.00006  -0.00327  -0.00505   2.16569
   A112       2.05448   0.00066  -0.00071   0.00218   0.00193   2.05641
   A113       2.05633   0.00095  -0.00036   0.00018   0.00129   2.05761
   A114       2.01536   0.00004  -0.00442  -0.01026  -0.00884   2.00652
   A115       1.90344   0.00133   0.00571   0.00580   0.00777   1.91121
   A116       1.88518   0.00016   0.00093   0.00515   0.00329   1.88846
   A117       1.81965  -0.00206  -0.00490  -0.00643  -0.00818   1.81147
   A118       1.94328   0.00015   0.00041   0.00196   0.00207   1.94535
   A119       1.89298   0.00040   0.00277   0.00439   0.00449   1.89747
   A120       2.09762   0.00255  -0.00430   0.00327  -0.00515   2.09247
   A121       2.03514   0.00062   0.00452   0.00214   0.00637   2.04151
   A122       2.14638  -0.00312   0.00061  -0.00498  -0.00032   2.14606
   A123       2.10553  -0.00203   0.00038  -0.00671  -0.00274   2.10278
   A124       2.06872  -0.00027  -0.00010  -0.00061  -0.00041   2.06831
   A125       2.15810  -0.00069  -0.00180  -0.00250  -0.00287   2.15523
   A126       2.04783   0.00097   0.00365   0.00435   0.00533   2.05317
   A127       1.92391   0.00044   0.00238   0.00275   0.00348   1.92739
   A128       1.89162  -0.00026   0.00040  -0.00108  -0.00003   1.89159
   A129       1.91898   0.00038   0.00208   0.00344   0.00346   1.92243
   A130       1.91238  -0.00007  -0.00020  -0.00017  -0.00027   1.91211
   A131       1.91526  -0.00033  -0.00311  -0.00352  -0.00453   1.91073
   A132       1.90138  -0.00016  -0.00155  -0.00143  -0.00213   1.89925
   A133       1.89154  -0.00050  -0.00063   0.00557   0.00159   1.89313
   A134       1.91352   0.00138  -0.00195  -0.00509  -0.00399   1.90953
   A135       1.98093  -0.00077   0.00298   0.00214   0.00384   1.98477
   A136       1.87567  -0.00027   0.00222   0.00134   0.00276   1.87842
   A137       1.88736   0.00039  -0.00099   0.00047  -0.00081   1.88655
   A138       1.91169  -0.00022  -0.00159  -0.00422  -0.00328   1.90841
   A139       1.82771  -0.00165  -0.01190  -0.01579  -0.01892   1.80879
   A140       1.55167  -0.00122  -0.00333  -0.00438  -0.00581   1.54586
   A141       1.67821   0.00005   0.00168   0.00427   0.00386   1.68207
   A142       2.84464   0.00200   0.02015   0.02839   0.03071   2.87535
   A143       1.55299   0.00195   0.02628   0.03576   0.04169   1.59468
   A144       1.65572   0.00018  -0.00438  -0.00539  -0.00631   1.64941
   A145       1.55050   0.00088   0.00861   0.01000   0.01222   1.56273
   A146       1.49366   0.00043   0.00739   0.00555   0.00949   1.50315
   A147       1.33656   0.00297   0.02673   0.03468   0.04005   1.37662
   A148       1.54942   0.00000  -0.01042  -0.00511  -0.01210   1.53733
   A149       1.70311  -0.00185  -0.02546  -0.03461  -0.03833   1.66479
   A150       1.50415  -0.00080   0.00530  -0.00111   0.00485   1.50900
   A151       1.43080  -0.00096  -0.02820  -0.03135  -0.03995   1.39085
   A152       3.04100   0.00420  -0.07838   0.18770  -0.00468   3.03632
   A153       3.38070   0.00030   0.01438   0.01997   0.02277   3.40347
   A154       3.22989  -0.00117  -0.00165  -0.00012  -0.00195   3.22794
   A155       3.32729   0.00366  -0.10951   0.24114  -0.01252   3.31477
   A156       3.07985   0.00016   0.01627   0.01247   0.02097   3.10082
   A157       3.23160   0.00061   0.00265   0.00302   0.00360   3.23520
    D1        3.12298  -0.00012   0.00075  -0.00240  -0.00019   3.12279
    D2        1.01890  -0.00001   0.00111   0.00167   0.00182   1.02072
    D3       -1.00755   0.00010  -0.00086   0.00054  -0.00061  -1.00816
    D4        1.03214  -0.00012   0.00085  -0.00205   0.00000   1.03214
    D5       -1.07194   0.00000   0.00120   0.00202   0.00201  -1.06992
    D6       -3.09839   0.00011  -0.00076   0.00089  -0.00041  -3.09881
    D7       -1.07197  -0.00010   0.00108  -0.00215   0.00019  -1.07179
    D8        3.10714   0.00001   0.00144   0.00191   0.00219   3.10933
    D9        1.08068   0.00012  -0.00053   0.00079  -0.00023   1.08045
   D10       -1.96869   0.00025  -0.00907   0.01697  -0.00224  -1.97093
   D11        1.15675   0.00029  -0.01071   0.01645  -0.00408   1.15267
   D12        0.14845   0.00011  -0.00926   0.01302  -0.00405   0.14440
   D13       -3.00930   0.00016  -0.01090   0.01250  -0.00589  -3.01518
   D14        2.16809   0.00008  -0.00720   0.01413  -0.00154   2.16656
   D15       -0.98965   0.00013  -0.00884   0.01362  -0.00337  -0.99303
   D16        3.12411   0.00027   0.00238  -0.00400   0.00088   3.12499
   D17       -0.02191  -0.00008  -0.00009  -0.00495  -0.00204  -0.02394
   D18       -0.00346   0.00022   0.00382  -0.00356   0.00248  -0.00098
   D19        3.13371  -0.00012   0.00135  -0.00451  -0.00043   3.13327
   D20       -3.12939  -0.00014   0.00139  -0.00143   0.00073  -3.12866
   D21        0.01981  -0.00007  -0.00058  -0.00035  -0.00072   0.01908
   D22       -0.00018  -0.00012   0.00013  -0.00184  -0.00069  -0.00088
   D23       -3.13417  -0.00004  -0.00185  -0.00077  -0.00215  -3.13632
   D24        0.00588  -0.00025  -0.00639   0.00773  -0.00338   0.00250
   D25       -3.07266  -0.00046  -0.02024  -0.01351  -0.02564  -3.09830
   D26       -3.13162   0.00007  -0.00410   0.00861  -0.00067  -3.13230
   D27        0.07303  -0.00014  -0.01796  -0.01263  -0.02293   0.05009
   D28        0.00395  -0.00004  -0.00422   0.00689  -0.00142   0.00252
   D29       -3.12786   0.00005   0.00124  -0.00058   0.00113  -3.12673
   D30        3.13791  -0.00012  -0.00224   0.00581   0.00004   3.13795
   D31        0.00610  -0.00002   0.00322  -0.00165   0.00260   0.00870
   D32       -0.00595   0.00017   0.00641  -0.00886   0.00290  -0.00305
   D33        3.07259   0.00029   0.01963   0.01163   0.02458   3.09717
   D34        3.12557   0.00008   0.00079  -0.00117   0.00027   3.12583
   D35       -0.07909   0.00019   0.01401   0.01932   0.02195  -0.05713
   D36        1.68806   0.00048   0.00259   0.04271   0.01937   1.70743
   D37       -2.94155   0.00034  -0.00288   0.03594   0.01145  -2.93010
   D38        0.11003  -0.00026  -0.00553   0.03292   0.00785   0.11788
   D39       -2.39792   0.00078   0.03715   0.07648   0.06829  -2.32963
   D40       -1.39179   0.00033  -0.01368   0.03024  -0.00160  -1.39339
   D41       -1.37792   0.00027  -0.01373   0.01766  -0.00704  -1.38496
   D42        0.27566   0.00012  -0.01921   0.01090  -0.01496   0.26070
   D43       -2.95594  -0.00048  -0.02185   0.00787  -0.01856  -2.97451
   D44        0.81929   0.00056   0.02082   0.05143   0.04188   0.86117
   D45        1.82541   0.00011  -0.03001   0.00519  -0.02801   1.79741
   D46        1.09485  -0.00012   0.00086   0.00001   0.00071   1.09555
   D47       -3.07572   0.00005   0.00254   0.00046   0.00267  -3.07305
   D48       -1.02431  -0.00002   0.00105  -0.00129   0.00040  -1.02392
   D49       -1.00804  -0.00009   0.00131  -0.00024   0.00121  -1.00684
   D50        1.10458   0.00009   0.00299   0.00021   0.00317   1.10775
   D51       -3.12720   0.00001   0.00150  -0.00154   0.00090  -3.12631
   D52       -3.09660  -0.00008   0.00115  -0.00007   0.00117  -3.09543
   D53       -0.98398   0.00009   0.00284   0.00039   0.00313  -0.98085
   D54        1.06742   0.00002   0.00135  -0.00136   0.00086   1.06829
   D55       -1.05732   0.00011   0.00111  -0.01292  -0.00393  -1.06125
   D56        1.06597  -0.00007   0.00393  -0.01047  -0.00018   1.06580
   D57       -3.13407   0.00003   0.00349  -0.01129  -0.00089  -3.13496
   D58        3.10125   0.00004  -0.00083  -0.01352  -0.00623   3.09502
   D59       -1.05865  -0.00013   0.00199  -0.01108  -0.00247  -1.06111
   D60        1.02450  -0.00004   0.00156  -0.01189  -0.00318   1.02131
   D61        1.07254  -0.00001   0.00092  -0.01177  -0.00374   1.06880
   D62       -3.08735  -0.00018   0.00374  -0.00932   0.00002  -3.08733
   D63       -1.00421  -0.00009   0.00331  -0.01014  -0.00070  -1.00491
   D64       -1.00905   0.00032  -0.00422   0.01292   0.00114  -1.00791
   D65        2.10146  -0.00065   0.01920  -0.02370   0.00966   2.11113
   D66        3.13363   0.00047  -0.00829   0.00919  -0.00442   3.12922
   D67       -0.03904  -0.00050   0.01513  -0.02743   0.00410  -0.03494
   D68        1.07628   0.00055  -0.00750   0.01018  -0.00330   1.07299
   D69       -2.09639  -0.00042   0.01591  -0.02644   0.00522  -2.09117
   D70       -3.02770   0.00101  -0.01276   0.01569  -0.00577  -3.03346
   D71        0.08302   0.00008   0.01040  -0.02078   0.00262   0.08564
   D72        0.02097  -0.00071   0.08122  -0.16341   0.01682   0.03778
   D73        2.32970  -0.00096   0.08666  -0.19932   0.00556   2.33526
   D74       -1.05114  -0.00006  -0.00242  -0.00191  -0.00310  -1.05423
   D75        1.08053  -0.00003  -0.00153  -0.00185  -0.00230   1.07823
   D76        3.10248  -0.00004  -0.00044  -0.00062  -0.00068   3.10179
   D77        3.14156   0.00000  -0.00218  -0.00108  -0.00267   3.13889
   D78       -1.00996   0.00002  -0.00130  -0.00103  -0.00187  -1.01184
   D79        1.01199   0.00002  -0.00021   0.00020  -0.00026   1.01173
   D80        1.05827  -0.00002  -0.00238  -0.00220  -0.00310   1.05517
   D81       -3.09325   0.00000  -0.00150  -0.00214  -0.00231  -3.09556
   D82       -1.07130   0.00000  -0.00041  -0.00091  -0.00069  -1.07199
   D83       -0.16500   0.00029   0.01707   0.02118   0.02535  -0.13965
   D84        2.99195   0.00026   0.02431   0.02752   0.03508   3.02703
   D85       -2.29564   0.00029   0.01687   0.02199   0.02565  -2.26999
   D86        0.86131   0.00026   0.02411   0.02832   0.03539   0.89669
   D87        1.96062   0.00027   0.01570   0.02049   0.02386   1.98447
   D88       -1.16562   0.00024   0.02294   0.02683   0.03359  -1.13203
   D89       -3.13027   0.00016   0.00504   0.00175   0.00552  -3.12475
   D90        0.06543   0.00013   0.01053   0.00652   0.01305   0.07848
   D91       -0.00207   0.00019  -0.00127  -0.00376  -0.00296  -0.00503
   D92       -3.08955   0.00015   0.00422   0.00100   0.00456  -3.08499
   D93        3.13316  -0.00015  -0.00526  -0.00261  -0.00612   3.12704
   D94       -0.02302   0.00002  -0.00387  -0.00359  -0.00529  -0.02830
   D95        0.00318  -0.00017   0.00023   0.00221   0.00129   0.00447
   D96        3.13019   0.00000   0.00162   0.00123   0.00212   3.13231
   D97        0.00020  -0.00014   0.00187   0.00399   0.00360   0.00380
   D98       -2.96661  -0.00042  -0.01715  -0.02184  -0.02605  -2.99266
   D99        3.09211  -0.00011  -0.00301  -0.00020  -0.00303   3.08909
   D100       0.12531  -0.00040  -0.02203  -0.02603  -0.03268   0.09263
   D101      -0.00322   0.00009   0.00094   0.00020   0.00093  -0.00229
   D102      -3.13692   0.00051   0.01470   0.01403   0.02011  -3.11681
   D103      -3.13025  -0.00007  -0.00044   0.00119   0.00010  -3.13014
   D104       0.01924   0.00034   0.01332   0.01502   0.01928   0.03853
   D105       0.00185   0.00003  -0.00170  -0.00252  -0.00273  -0.00089
   D106       2.97192   0.00060   0.01952   0.02635   0.02954   3.00146
   D107       3.13549  -0.00040  -0.01556  -0.01642  -0.02200   3.11349
   D108      -0.17763   0.00017   0.00567   0.01245   0.01028  -0.16735
   D109       0.34586  -0.00104  -0.04287  -0.06118  -0.06803   0.27784
   D110      -1.22745   0.00032  -0.03720  -0.05386  -0.05888  -1.28634
   D111       2.02240  -0.00077  -0.03890  -0.05426  -0.06121   1.96119
   D112      -2.55567  -0.00270  -0.06544  -0.08997  -0.10078  -2.65645
   D113      -2.59017  -0.00131  -0.06683  -0.09358  -0.10481  -2.69498
   D114       2.11970   0.00006  -0.06116  -0.08626  -0.09567   2.02404
   D115      -0.91363  -0.00103  -0.06286  -0.08667  -0.09800  -1.01163
   D116       0.79149  -0.00297  -0.08940  -0.12238  -0.13756   0.65393
   D117      -1.06295   0.00001  -0.00199  -0.00183  -0.00275  -1.06569
   D118       3.09258  -0.00001   0.00057   0.00038   0.00072   3.09330
   D119       1.06589   0.00007   0.00078   0.00085   0.00115   1.06704
   D120       1.04712  -0.00002  -0.00187  -0.00167  -0.00262   1.04450
   D121      -1.08054  -0.00004   0.00069   0.00054   0.00085  -1.07969
   D122      -3.10723   0.00004   0.00090   0.00101   0.00128  -3.10595
   D123       3.13890  -0.00002  -0.00198  -0.00207  -0.00278   3.13612
   D124       1.01123  -0.00004   0.00058   0.00014   0.00069   1.01192
   D125      -1.01545   0.00004   0.00079   0.00061   0.00111  -1.01434
   D126       0.26010  -0.00036  -0.00915  -0.00488  -0.01101   0.24909
   D127      -2.89402  -0.00017   0.00294   0.00487   0.00500  -2.88902
   D128       2.38333  -0.00019  -0.01238  -0.00767  -0.01543   2.36790
   D129      -0.77079   0.00000  -0.00029   0.00207   0.00059  -0.77020
   D130      -1.86309  -0.00015  -0.01153  -0.00677  -0.01424  -1.87732
   D131       1.26598   0.00004   0.00056   0.00298   0.00178   1.26776
   D132      -3.12983  -0.00078   0.00347   0.01514   0.00955  -3.12028
   D133       0.02852   0.00016   0.00705   0.00466   0.00888   0.03740
   D134       0.02251  -0.00095  -0.00695   0.00674  -0.00419   0.01832
   D135      -3.10232  -0.00001  -0.00337  -0.00373  -0.00486  -3.10718
   D136       3.13646   0.00042  -0.00414  -0.01325  -0.00959   3.12688
   D137       0.01277   0.00003  -0.00502  -0.00974  -0.00899   0.00379
   D138      -0.01487   0.00058   0.00521  -0.00570   0.00287  -0.01199
   D139      -3.13855   0.00018   0.00433  -0.00219   0.00347  -3.13508
   D140      -0.02224   0.00100   0.00621  -0.00539   0.00401  -0.01823
   D141       3.08522   0.00088   0.00651  -0.00584   0.00408   3.08930
   D142       3.10397   0.00013   0.00296   0.00427   0.00468   3.10865
   D143      -0.07175   0.00001   0.00325   0.00382   0.00474  -0.06701
   D144       0.00159   0.00002  -0.00153   0.00261  -0.00047   0.00112
   D145      -3.11152  -0.00039   0.00042   0.00249   0.00146  -3.11005
   D146       3.12531   0.00042  -0.00065  -0.00089  -0.00105   3.12426
   D147       0.01220   0.00000   0.00131  -0.00101   0.00088   0.01308
   D148       0.01242  -0.00062  -0.00280   0.00164  -0.00213   0.01029
   D149      -3.09711  -0.00048  -0.00271   0.00277  -0.00154  -3.09865
   D150       3.12583  -0.00021  -0.00473   0.00178  -0.00402   3.12180
   D151       0.01629  -0.00008  -0.00464   0.00291  -0.00344   0.01286
   D152      -1.48788   0.00068  -0.01694  -0.01435  -0.02172  -1.50960
   D153       0.33914  -0.00108  -0.02919  -0.03057  -0.04115   0.29799
   D154       1.80995  -0.00035  -0.01738  -0.01970  -0.02586   1.78409
   D155      -3.04127  -0.00130  -0.04347  -0.05030  -0.06386  -3.10513
   D156       1.61447   0.00051  -0.01676  -0.01525  -0.02196   1.59251
   D157      -2.84170  -0.00125  -0.02901  -0.03147  -0.04139  -2.88308
   D158      -1.37089  -0.00052  -0.01720  -0.02060  -0.02610  -1.39699
   D159       0.06107  -0.00146  -0.04329  -0.05121  -0.06410  -0.00303
   D160       1.82235  -0.00165  -0.01986  -0.02872  -0.03203   1.79032
   D161      -0.00467  -0.00009  -0.00880  -0.01393  -0.01439  -0.01905
   D162      -1.49492  -0.00070  -0.01840  -0.02196  -0.02622  -1.52114
   D163      -2.91518   0.00022   0.00710   0.00691   0.01028  -2.90490
   D164      -0.49431  -0.00123  -0.00718  -0.01272  -0.01290  -0.50721
   D165      -2.32133   0.00034   0.00388   0.00207   0.00475  -2.31658
   D166       2.47160  -0.00028  -0.00573  -0.00596  -0.00708   2.46452
   D167       1.05134   0.00064   0.01978   0.02291   0.02941   1.08075
   D168       0.10115   0.00197   0.11413   0.15395   0.17595   0.27710
   D169      -3.07837   0.00320   0.12025   0.15618   0.18345  -2.89492
   D170       0.38735  -0.00255  -0.12259  -0.14855  -0.18103   0.20632
   D171      -2.81726  -0.00240  -0.14425  -0.16611  -0.20952  -3.02678
   D172      -2.71837  -0.00364  -0.12853  -0.15067  -0.18823  -2.90660
   D173       0.36021  -0.00350  -0.15018  -0.16822  -0.21672   0.14349
   D174      -1.18548  -0.00098  -0.02176  -0.01662  -0.02857  -1.21406
   D175       0.85697  -0.00083  -0.02055  -0.01467  -0.02658   0.83039
   D176       3.00083  -0.00063  -0.02197  -0.02245  -0.03112   2.96972
   D177       1.92054   0.00017  -0.01601  -0.01442  -0.02161   1.89893
   D178      -2.32019   0.00032  -0.01480  -0.01246  -0.01962  -2.33981
   D179      -0.17633   0.00052  -0.01622  -0.02025  -0.02416  -0.20048
   D180       1.46600  -0.00106  -0.08527  -0.10231  -0.12717   1.33883
   D181      -2.57972  -0.00130  -0.05698  -0.07598  -0.08673  -2.66645
   D182       2.02657  -0.00107  -0.04767  -0.06546  -0.07431   1.95226
   D183      -1.03975  -0.00020  -0.04503  -0.06229  -0.07041  -1.11016
   D184       0.44433  -0.00087  -0.04027  -0.06270  -0.06398   0.38035
   D185      -1.53034   0.00141   0.04032   0.05305   0.06326  -1.46708
   D186       0.51082  -0.00025   0.03535   0.04251   0.05277   0.56359
   D187       2.56481   0.00105   0.04228   0.05381   0.06434   2.62915
   D188       1.67433   0.00128   0.06200   0.07056   0.09174   1.76607
   D189      -2.56770  -0.00038   0.05704   0.06002   0.08125  -2.48644
   D190      -0.51371   0.00092   0.06397   0.07132   0.09282  -0.42089
   D191       0.97233   0.00009   0.04206   0.03629   0.05585   1.02818
   D192      -2.26307   0.00040   0.05136   0.04101   0.06695  -2.19612
   D193      -1.11545  -0.00015   0.04086   0.03932   0.05673  -1.05871
   D194       1.93234   0.00015   0.05017   0.04404   0.06783   2.00017
   D195       3.13012   0.00047   0.04018   0.03685   0.05509  -3.09797
   D196      -0.10527   0.00078   0.04948   0.04157   0.06619  -0.03908
   D197       0.76137   0.00015  -0.00789  -0.00048  -0.00906   0.75231
   D198      -2.28022  -0.00041  -0.01801  -0.00595  -0.02120  -2.30142
   D199       0.04641  -0.00020   0.00845   0.00859   0.01198   0.05840
   D200      -2.95130  -0.00035  -0.00611  -0.00221  -0.00686  -2.95816
   D201       3.09134   0.00045   0.01774   0.01396   0.02319   3.11452
   D202       0.09362   0.00031   0.00318   0.00316   0.00434   0.09797
   D203       2.15535  -0.00076  -0.03305  -0.03935  -0.04768   2.10767
   D204      -2.57579  -0.00202  -0.03658  -0.04440  -0.05469  -2.63048
   D205       0.47568  -0.00070  -0.03267  -0.04118  -0.04885   0.42683
   D206      -1.23854   0.00097  -0.00865  -0.00902  -0.01245  -1.25100
   D207      -2.26651   0.00011   0.00878   0.00824   0.01209  -2.25441
   D208      -0.17363   0.00012   0.01020   0.00899   0.01382  -0.15981
   D209       1.90295  -0.00001   0.00977   0.00862   0.01323   1.91618
   D210       1.01737   0.00006  -0.00532  -0.00207  -0.00617   1.01120
   D211       3.11025   0.00007  -0.00390  -0.00131  -0.00444   3.10581
   D212      -1.09635  -0.00005  -0.00434  -0.00169  -0.00503  -1.10139
         Item               Value     Threshold  Converged?
 Maximum Force            0.004194     0.000450     NO 
 RMS     Force            0.000884     0.000300     NO 
 Maximum Displacement     0.562349     0.001800     NO 
 RMS     Displacement     0.094569     0.001200     NO 
 Predicted change in Energy=-5.254586D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.157947    3.167717   -2.930965
      2          6           0        3.710689    1.708633   -3.208993
      3          6           0        2.359607    1.380875   -2.638127
      4          6           0        1.961866    0.525425   -1.620443
      5          7           0        1.173215    1.976434   -3.093774
      6          6           0        0.122511    1.475384   -2.358115
      7          7           0        0.569334    0.593790   -1.453709
      8          6           0        5.267086    1.329898    0.396890
      9          6           0        5.898099    0.352863    1.413391
     10          6           0        5.380588   -1.102651    1.269543
     11          6           0        3.880683   -1.171471    1.496823
     12          8           0        3.337803   -0.777210    2.567524
     13          8           0        3.159772   -1.660488    0.459814
     14          6           0       -0.275894    5.296502    2.252569
     15          6           0       -0.726805    4.293934    3.334819
     16          6           0       -0.823226    2.879113    2.827830
     17          6           0       -0.726027    2.322565    1.559959
     18          7           0       -1.084153    1.790072    3.675496
     19          6           0       -1.130366    0.640220    2.922383
     20          7           0       -0.915884    0.934651    1.637459
     21          6           0       -4.813942    3.578350   -1.360596
     22          6           0       -5.142524    2.208625   -1.994382
     23          6           0       -4.080304    1.185770   -1.698351
     24          6           0       -3.045348    1.190253   -0.777823
     25          7           0       -3.957305   -0.042060   -2.370548
     26          6           0       -2.872205   -0.720197   -1.863031
     27          7           0       -2.301944    0.014140   -0.902706
     28          1           0        5.154823    3.348011   -3.350779
     29          1           0        4.200308    3.362002   -1.853425
     30          1           0        3.471484    3.897386   -3.381808
     31          1           0        4.438669    1.017431   -2.771289
     32          1           0        3.717915    1.524011   -4.293798
     33          1           0        2.576121   -0.123576   -1.017248
     34          1           0        1.103427    2.654952   -3.840915
     35          1           0       -0.904983    1.758313   -2.514819
     36          1           0        4.182704    1.410307    0.544290
     37          1           0        5.450284    0.994297   -0.633474
     38          1           0        5.698746    2.333017    0.508052
     39          1           0        6.989805    0.345560    1.288793
     40          1           0        5.690234    0.697866    2.434168
     41          1           0        5.615739   -1.510044    0.280729
     42          1           0        5.869679   -1.728466    2.027889
     43          1           0        0.716596    5.040060    1.863357
     44          1           0       -0.224766    6.307918    2.671101
     45          1           0       -0.981771    5.317988    1.412461
     46          1           0       -0.024080    4.332943    4.180121
     47          1           0       -1.705982    4.607426    3.728676
     48          1           0       -0.486419    2.805944    0.627220
     49          1           0       -1.205532    1.841235    4.679099
     50          1           0       -1.335848   -0.343742    3.310464
     51          1           0       -4.748334    3.503686   -0.268361
     52          1           0       -3.862968    3.972809   -1.738555
     53          1           0       -5.600215    4.303889   -1.596659
     54          1           0       -5.249702    2.329327   -3.082610
     55          1           0       -6.117273    1.858327   -1.623278
     56          1           0       -2.799908    1.936847   -0.042433
     57          1           0       -4.556811   -0.368572   -3.117797
     58          1           0       -2.513803   -1.677664   -2.200805
     59          8           0        0.837653   -1.225410    1.052120
     60          1           0        1.052562   -0.764920    1.895391
     61          1           0        2.061457   -1.564037    0.684447
     62          6           0       -2.675714   -3.078247    1.422578
     63          8           0       -2.369779   -1.859828    1.289959
     64          7           0       -1.810685   -4.090030    1.087652
     65          6           0       -0.389640   -3.890530    0.788371
     66          6           0       -0.083538   -3.480391   -0.659582
     67          8           0       -0.590789   -2.414734   -1.138084
     68          7           0        0.811219   -4.243185   -1.339906
     69          1           0       -0.004003   -3.054688    1.383810
     70          1           0        0.151115   -4.802359    1.070051
     71          1           0       -2.158326   -5.040617    1.124010
     72          1           0        1.190398   -5.065881   -0.884823
     73          6           0        1.378528   -3.861410   -2.644500
     74          1           0        1.274180   -4.682776   -3.362070
     75          1           0        0.840000   -2.985424   -3.010962
     76          1           0        2.438226   -3.604549   -2.534690
     77          6           0       -4.012830   -3.514236    2.000498
     78          1           0       -4.027376   -3.265456    3.068823
     79          1           0       -4.817435   -2.952236    1.518729
     80          1           0       -4.208182   -4.587457    1.898394
     81         29           0       -0.643105   -0.507461    0.096746
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0923745      0.0750265      0.0642566
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5164.6417701954 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33998 LenP2D=  123263.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.49D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999979    0.003075    0.004000    0.003950 Ang=   0.73 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7517 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47012993     A.U. after   18 cycles
            NFock= 18  Conv=0.35D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7517 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7517,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33998 LenP2D=  123263.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000137035   -0.000414942    0.000012580
      3        6           0.000399355    0.000367693   -0.000237094
      4        6           0.000093500   -0.000519443   -0.000271280
      5        7           0.000191741   -0.000115327   -0.000273792
      6        6          -0.000217542    0.000288584   -0.000078856
      7        7          -0.000052949    0.000671751    0.001525207
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000431556   -0.000122768   -0.000071887
     10        6          -0.000402087   -0.000800191   -0.000045035
     11        6          -0.000286101    0.001819090    0.003133913
     12        8           0.000515138   -0.000820053   -0.002415839
     13        8           0.003035912    0.001130598    0.002372612
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000366   -0.000009358   -0.000076512
     16        6           0.001294282    0.000073957    0.000296985
     17        6          -0.002240764    0.001739209    0.001577286
     18        7           0.000234794   -0.000136320   -0.000098682
     19        6           0.001629972   -0.001310727    0.000395825
     20        7          -0.000916726   -0.000822438   -0.002743532
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000007932   -0.000011639   -0.000301970
     23        6           0.000514405    0.000548824    0.000518473
     24        6          -0.001055153   -0.000563812   -0.000206330
     25        7          -0.000361952   -0.000217976   -0.000314050
     26        6          -0.000889023   -0.002916428    0.000036994
     27        7           0.000312783    0.002191133   -0.000955722
     28        1           0.000027864    0.000008716   -0.000010611
     29        1           0.000059017    0.000064349    0.000031222
     30        1          -0.000008011    0.000078426   -0.000002981
     31        1           0.000099783   -0.000015992   -0.000145720
     32        1          -0.000133795   -0.000041463    0.000050930
     33        1           0.000320229    0.000466997   -0.000093511
     34        1          -0.000047747    0.000029524   -0.000012955
     35        1           0.000180300   -0.000060461    0.000294475
     36        1           0.000010552   -0.000081860    0.000013946
     37        1          -0.000098534   -0.000038311    0.000173718
     38        1           0.000047911   -0.000195951   -0.000037659
     39        1          -0.000055655   -0.000099911    0.000015518
     40        1           0.000197172   -0.000014280   -0.000096267
     41        1          -0.000015432   -0.000309021   -0.000002152
     42        1           0.000094268    0.000289030   -0.000180947
     43        1          -0.000090224    0.000103192    0.000012630
     44        1           0.000014277    0.000153916   -0.000047575
     45        1          -0.000052495   -0.000020599   -0.000017089
     46        1          -0.000166878    0.000004810   -0.000057584
     47        1          -0.000245809    0.000139037    0.000266748
     48        1          -0.000020736   -0.000129071    0.000263890
     49        1          -0.000116675   -0.000156539    0.000132897
     50        1          -0.000080563   -0.000233802    0.000180094
     51        1          -0.000017264   -0.000012508   -0.000017361
     52        1          -0.000037568    0.000042828   -0.000070060
     53        1           0.000008328   -0.000056182    0.000020020
     54        1           0.000077978    0.000089244   -0.000145631
     55        1          -0.000078960   -0.000161865    0.000130015
     56        1           0.000440289    0.000190737   -0.000863942
     57        1           0.000190299   -0.000006649    0.000161790
     58        1           0.000332416    0.000296219    0.000269478
     59        8          -0.005327148    0.003041585    0.007014666
     60        1           0.001300487   -0.000125537   -0.002226254
     61        1          -0.002611827   -0.002372333   -0.005505311
     62        6          -0.001621281    0.000717384   -0.002005126
     63        8          -0.001686984    0.002590468    0.006390187
     64        7           0.002526408    0.002550577   -0.001420072
     65        6          -0.000437363    0.003636796   -0.001872912
     66        6          -0.001257143    0.000068962    0.003887337
     67        8           0.000168846    0.001444463   -0.003122036
     68        7           0.001516737   -0.002206151   -0.000089015
     69        1          -0.000991412   -0.000660202    0.000484664
     70        1           0.000062689   -0.000548354   -0.000591553
     71        1          -0.000399287    0.000460147    0.000611830
     72        1          -0.000143673    0.000012442    0.000491946
     73        6           0.000293046    0.000195500    0.000019868
     74        1           0.000143528   -0.000105102   -0.000023625
     75        1           0.000093569    0.000074019    0.000157318
     76        1          -0.000198542    0.000095453   -0.000003133
     77        6           0.000693330   -0.001651335   -0.000432826
     78        1           0.000388162   -0.000297077   -0.000016064
     79        1           0.000730919   -0.000303489    0.000178321
     80        1          -0.000578514   -0.000451638   -0.000662253
     81       29           0.004832620   -0.006649280   -0.003328134
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007014666 RMS     0.001340156

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004896694 RMS     0.000758156
 Search for a local minimum.
 Step number   7 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7
 DE= -4.70D-03 DEPred=-5.25D-03 R= 8.95D-01
 TightC=F SS=  1.41D+00  RLast= 6.80D-01 DXNew= 2.0360D+00 2.0393D+00
 Trust test= 8.95D-01 RLast= 6.80D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00253
     Eigenvalues ---    0.00316   0.00494   0.00533   0.00539   0.00619
     Eigenvalues ---    0.00709   0.00720   0.00769   0.00915   0.00975
     Eigenvalues ---    0.01017   0.01091   0.01137   0.01306   0.01364
     Eigenvalues ---    0.01384   0.01389   0.01393   0.01574   0.01634
     Eigenvalues ---    0.01663   0.01692   0.01766   0.01824   0.01830
     Eigenvalues ---    0.01832   0.01862   0.01938   0.01942   0.02004
     Eigenvalues ---    0.02042   0.02083   0.02110   0.02128   0.02168
     Eigenvalues ---    0.02269   0.02284   0.02304   0.02345   0.02695
     Eigenvalues ---    0.03029   0.03164   0.03331   0.03576   0.03709
     Eigenvalues ---    0.03890   0.04036   0.04337   0.04585   0.04789
     Eigenvalues ---    0.05092   0.05362   0.05371   0.05381   0.05384
     Eigenvalues ---    0.05385   0.05402   0.05419   0.05498   0.05505
     Eigenvalues ---    0.05524   0.05525   0.05645   0.05749   0.05929
     Eigenvalues ---    0.06773   0.06872   0.07314   0.07355   0.07485
     Eigenvalues ---    0.07511   0.07593   0.08326   0.08360   0.09081
     Eigenvalues ---    0.09257   0.09437   0.09505   0.09559   0.09929
     Eigenvalues ---    0.10372   0.10436   0.11859   0.12068   0.12380
     Eigenvalues ---    0.12591   0.12743   0.12865   0.12928   0.13118
     Eigenvalues ---    0.13673   0.14005   0.14752   0.15557   0.15872
     Eigenvalues ---    0.15931   0.15954   0.15970   0.15989   0.15994
     Eigenvalues ---    0.15996   0.15997   0.15998   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16028   0.16084   0.16138   0.16748   0.17687
     Eigenvalues ---    0.18047   0.18354   0.18660   0.19796   0.21496
     Eigenvalues ---    0.21842   0.22026   0.22140   0.22193   0.22726
     Eigenvalues ---    0.22817   0.22865   0.23187   0.23461   0.23510
     Eigenvalues ---    0.23775   0.24344   0.24475   0.24898   0.24967
     Eigenvalues ---    0.24999   0.25259   0.25384   0.26117   0.27170
     Eigenvalues ---    0.27485   0.28041   0.28065   0.28214   0.28664
     Eigenvalues ---    0.30011   0.30307   0.31080   0.31404   0.31478
     Eigenvalues ---    0.31761   0.33603   0.33653   0.33656   0.33661
     Eigenvalues ---    0.33661   0.33811   0.33837   0.33861   0.33884
     Eigenvalues ---    0.33906   0.33970   0.33975   0.33996   0.34031
     Eigenvalues ---    0.34048   0.34055   0.34085   0.34099   0.34102
     Eigenvalues ---    0.34162   0.34166   0.34169   0.34179   0.34180
     Eigenvalues ---    0.34211   0.34218   0.34244   0.34269   0.34638
     Eigenvalues ---    0.34708   0.35245   0.36013   0.36104   0.36250
     Eigenvalues ---    0.36329   0.36351   0.36384   0.36476   0.39221
     Eigenvalues ---    0.39608   0.40006   0.42410   0.42463   0.42665
     Eigenvalues ---    0.45166   0.45186   0.45347   0.45519   0.45587
     Eigenvalues ---    0.45592   0.45664   0.45667   0.46937   0.48541
     Eigenvalues ---    0.49156   0.49286   0.51380   0.53238   0.54855
     Eigenvalues ---    0.54906   0.55108   0.55548   0.71412   0.79082
     Eigenvalues ---    0.796461000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6
 RFO step:  Lambda=-8.82939364D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.56574   -0.56574
 Iteration  1 RMS(Cart)=  0.14309961 RMS(Int)=  0.00629397
 Iteration  2 RMS(Cart)=  0.01209464 RMS(Int)=  0.00072866
 Iteration  3 RMS(Cart)=  0.00013192 RMS(Int)=  0.00072802
 New curvilinear step failed, DQL= 4.53D-07 SP=-1.30D-01.
 ITry= 1 IFail=1 DXMaxC= 9.17D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13285308 RMS(Int)=  0.00511345
 Iteration  2 RMS(Cart)=  0.00979856 RMS(Int)=  0.00066427
 Iteration  3 RMS(Cart)=  0.00008862 RMS(Int)=  0.00066397
 New curvilinear step failed, DQL= 2.01D-07 SP=-1.58D-01.
 ITry= 2 IFail=1 DXMaxC= 8.28D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12244589 RMS(Int)=  0.00414143
 Iteration  2 RMS(Cart)=  0.00817367 RMS(Int)=  0.00060677
 Iteration  3 RMS(Cart)=  0.00006156 RMS(Int)=  0.00060662
 New curvilinear step failed, DQL= 1.06D-07 SP=-1.47D-01.
 ITry= 3 IFail=1 DXMaxC= 7.38D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11194673 RMS(Int)=  0.00333582
 Iteration  2 RMS(Cart)=  0.00667447 RMS(Int)=  0.00055590
 Iteration  3 RMS(Cart)=  0.00004222 RMS(Int)=  0.00055582
 New curvilinear step failed, DQL= 1.03D-07 SP=-6.76D-02.
 ITry= 4 IFail=1 DXMaxC= 6.46D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10147241 RMS(Int)=  0.00263755
 Iteration  2 RMS(Cart)=  0.00532775 RMS(Int)=  0.00051141
 Iteration  3 RMS(Cart)=  0.00002755 RMS(Int)=  0.00051137
 New curvilinear step failed, DQL= 7.17D-08 SP=-3.90D-02.
 ITry= 5 IFail=1 DXMaxC= 5.54D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09127330 RMS(Int)=  0.00205884
 Iteration  2 RMS(Cart)=  0.00419958 RMS(Int)=  0.00047301
 Iteration  3 RMS(Cart)=  0.00001785 RMS(Int)=  0.00047299
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00047299
 ITry= 6 IFail=0 DXMaxC= 5.09D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62597   0.00062   0.00000   0.00000   0.00000  -8.62597
    Y1       -5.90251  -0.00009   0.00000   0.00000   0.00000  -5.90251
    Z1       -4.88164  -0.00017   0.00000   0.00000   0.00000  -4.88164
    X8      -10.12299  -0.00007   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184  -0.00040   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32694   0.00031   0.00000   0.00000   0.00000   0.32694
   X14       -1.25142  -0.00035   0.00000   0.00000   0.00000  -1.25142
   Y14       -8.93547   0.00055   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00005   0.00000   0.00000   0.00000   6.01582
   X21        7.85809  -0.00036   0.00000   0.00000   0.00000   7.85809
   Y21       -8.93912  -0.00017   0.00000   0.00000   0.00000  -8.93912
   Z21       -0.89221  -0.00025   0.00000   0.00000   0.00000  -0.89221
    R1        2.93137   0.00021  -0.00170   0.00177  -0.00109   2.93028
    R2        2.07226  -0.00002   0.00006  -0.00011   0.00003   2.07228
    R3        2.07064   0.00003   0.00001   0.00002   0.00001   2.07065
    R4        2.07604  -0.00007   0.00011  -0.00025   0.00011   2.07615
    R5        2.84009   0.00038  -0.00133   0.00032  -0.00120   2.83889
    R6        2.06949  -0.00010  -0.00012  -0.00008  -0.00016   2.06933
    R7        2.07951  -0.00005  -0.00011  -0.00002  -0.00012   2.07939
    R8        2.62235  -0.00013  -0.00040   0.00087  -0.00015   2.62220
    R9        2.65224   0.00022  -0.00001  -0.00063  -0.00027   2.65197
   R10        2.65345  -0.00053  -0.00065   0.00043  -0.00051   2.65293
   R11        2.03736   0.00020   0.00030  -0.00027   0.00017   2.03753
   R12        2.60222   0.00027  -0.00012  -0.00054  -0.00029   2.60193
   R13        1.91178  -0.00001   0.00000  -0.00004  -0.00002   1.91176
   R14        2.53167  -0.00014  -0.00037  -0.00043  -0.00057   2.53110
   R15        2.03560   0.00018   0.00025  -0.00022   0.00014   2.03575
   R16        4.26202  -0.00133   0.00662   0.00093   0.00700   4.26902
   R17        2.91903   0.00001   0.00049  -0.00203  -0.00019   2.91883
   R18        2.07360   0.00003   0.00007   0.00007   0.00005   2.07366
   R19        2.07684  -0.00017   0.00006   0.00014   0.00016   2.07700
   R20        2.07434   0.00012  -0.00009   0.00040  -0.00005   2.07429
   R21        2.93184   0.00017   0.00118  -0.00116   0.00077   2.93261
   R22        2.07646   0.00004   0.00019  -0.00018   0.00010   2.07656
   R23        2.07373  -0.00007   0.00006  -0.00001   0.00006   2.07379
   R24        2.86972   0.00058  -0.00026   0.00107   0.00026   2.86997
   R25        2.06924  -0.00005  -0.00023   0.00002  -0.00022   2.06903
   R26        2.07521   0.00010   0.00030  -0.00016   0.00022   2.07543
   R27        2.38776  -0.00189   0.00070   0.00021   0.00080   2.38857
   R28        2.55933   0.00035   0.00020   0.00006   0.00025   2.55959
   R29        2.12631  -0.00299  -0.00176  -0.00454  -0.00410   2.12221
   R30        2.91516   0.00020  -0.00120   0.00144  -0.00068   2.91449
   R31        2.07206   0.00010   0.00006   0.00019   0.00008   2.07214
   R32        2.07073  -0.00015   0.00004  -0.00021  -0.00003   2.07070
   R33        2.07397  -0.00002   0.00006  -0.00016   0.00013   2.07410
   R34        2.84594   0.00021  -0.00116   0.00074  -0.00082   2.84511
   R35        2.07860   0.00007  -0.00010   0.00022   0.00001   2.07860
   R36        2.08058  -0.00013   0.00010  -0.00005   0.00007   2.08065
   R37        2.62304   0.00008   0.00049  -0.00156  -0.00021   2.62283
   R38        2.65413  -0.00097  -0.00009   0.00122   0.00041   2.65454
   R39        2.65125   0.00011  -0.00166   0.00139  -0.00090   2.65035
   R40        2.03624  -0.00012   0.00027   0.00022   0.00037   2.03661
   R41        2.59896  -0.00012   0.00079  -0.00004   0.00066   2.59962
   R42        1.91280   0.00009  -0.00003  -0.00021  -0.00014   1.91266
   R43        2.52384   0.00087  -0.00111   0.00106  -0.00054   2.52331
   R44        2.03618  -0.00022  -0.00031   0.00054  -0.00004   2.03615
   R45        4.02112   0.00062   0.00308   0.00374   0.00496   4.02607
   R46        2.91888  -0.00012   0.00106   0.00021   0.00113   2.92001
   R47        2.07255  -0.00002  -0.00005  -0.00012  -0.00001   2.07254
   R48        2.07251   0.00004  -0.00014   0.00003  -0.00010   2.07241
   R49        2.07040   0.00005   0.00008   0.00009   0.00003   2.07043
   R50        2.84225   0.00013   0.00046  -0.00092   0.00009   2.84234
   R51        2.07895   0.00011   0.00010   0.00014   0.00018   2.07913
   R52        2.07918  -0.00007  -0.00005  -0.00026  -0.00018   2.07900
   R53        2.61748   0.00012  -0.00015  -0.00096  -0.00046   2.61702
   R54        2.65542  -0.00079   0.00042  -0.00007   0.00036   2.65577
   R55        2.63986   0.00036  -0.00112   0.00035  -0.00081   2.63905
   R56        2.03393  -0.00095   0.00050  -0.00098   0.00000   2.03393
   R57        2.60130  -0.00028   0.00108  -0.00030   0.00086   2.60216
   R58        1.91264   0.00000   0.00000   0.00001   0.00000   1.91264
   R59        2.52593  -0.00076   0.00010   0.00033   0.00024   2.52617
   R60        2.03467   0.00005  -0.00004  -0.00001  -0.00005   2.03462
   R61        3.79017   0.00063  -0.01557   0.00240  -0.01426   3.77591
   R62        1.86053  -0.00244   0.00083  -0.00078   0.00044   1.86097
   R63        2.49812   0.00069   0.00586   0.00437   0.00799   2.50611
   R64        3.59586   0.00445  -0.01268   0.00483  -0.01038   3.58548
   R65        2.38714   0.00155  -0.00142  -0.00032  -0.00213   2.38502
   R66        2.59393   0.00235  -0.01010   0.00444  -0.00813   2.58579
   R67        2.87335   0.00023  -0.00046   0.00087  -0.00002   2.87333
   R68        4.71828   0.00188   0.02961   0.03080   0.04464   4.76292
   R69        2.77007   0.00135   0.00253   0.00137   0.00350   2.77357
   R70        1.91394   0.00009  -0.00029  -0.00014  -0.00036   1.91359
   R71        2.90212  -0.00075  -0.00380  -0.00182  -0.00468   2.89744
   R72        2.07173   0.00118   0.00356   0.00516   0.00614   2.07786
   R73        2.07284  -0.00056  -0.00012  -0.00208  -0.00116   2.07168
   R74        2.40663   0.00068  -0.00285  -0.00083  -0.00301   2.40363
   R75        2.56703  -0.00231   0.00036   0.00169   0.00121   2.56824
   R76        4.29481   0.00191   0.02944   0.02181   0.04085   4.33566
   R77        1.91573   0.00016  -0.00021   0.00029  -0.00007   1.91566
   R78        2.78346  -0.00036  -0.00001  -0.00094  -0.00048   2.78297
   R79        2.07047   0.00000  -0.00008  -0.00005  -0.00010   2.07037
   R80        2.06288  -0.00006   0.00019  -0.00035   0.00002   2.06290
   R81        2.07095   0.00019   0.00054   0.00053   0.00081   2.07176
   R82        2.07304  -0.00003  -0.00024   0.00084   0.00018   2.07322
   R83        2.06606   0.00063  -0.00056  -0.00004  -0.00058   2.06548
   R84        2.07043  -0.00040   0.00047  -0.00039   0.00027   2.07070
    A1        1.92638   0.00001   0.00056   0.00023   0.00075   1.92713
    A2        1.93284  -0.00011  -0.00030  -0.00013  -0.00028   1.93256
    A3        1.95090  -0.00004   0.00025  -0.00009   0.00022   1.95112
    A4        1.88829   0.00006  -0.00022  -0.00006  -0.00026   1.88802
    A5        1.87730   0.00002  -0.00026   0.00004  -0.00033   1.87697
    A6        1.88594   0.00006  -0.00005   0.00001  -0.00013   1.88582
    A7        1.97823   0.00055  -0.00349  -0.00017  -0.00350   1.97472
    A8        1.90750  -0.00034   0.00065   0.00072   0.00094   1.90843
    A9        1.90986   0.00001   0.00093  -0.00020   0.00086   1.91072
   A10        1.88402  -0.00021   0.00056   0.00028   0.00067   1.88470
   A11        1.92172  -0.00008   0.00118   0.00004   0.00118   1.92289
   A12        1.85850   0.00002   0.00040  -0.00069   0.00006   1.85856
   A13        2.30591  -0.00053  -0.00072   0.00259   0.00036   2.30627
   A14        2.14606   0.00062  -0.00018  -0.00188  -0.00089   2.14517
   A15        1.83112  -0.00009   0.00089  -0.00077   0.00048   1.83159
   A16        1.91912   0.00025  -0.00118   0.00038  -0.00090   1.91822
   A17        2.23712   0.00024   0.00042  -0.00012   0.00030   2.23742
   A18        2.12693  -0.00049   0.00075  -0.00018   0.00061   2.12754
   A19        1.89351  -0.00022  -0.00037   0.00059  -0.00009   1.89342
   A20        2.19281   0.00006   0.00034  -0.00064   0.00002   2.19283
   A21        2.19684   0.00016   0.00003   0.00009   0.00008   2.19693
   A22        1.92368   0.00002  -0.00062   0.00043  -0.00046   1.92322
   A23        2.15859   0.00019   0.00036   0.00033   0.00055   2.15914
   A24        2.20084  -0.00021   0.00024  -0.00062  -0.00004   2.20080
   A25        1.85734   0.00003   0.00128  -0.00067   0.00093   1.85828
   A26        2.20308  -0.00021  -0.00564   0.00155  -0.00544   2.19764
   A27        2.22195   0.00018   0.00497  -0.00048   0.00506   2.22700
   A28        1.94083   0.00006  -0.00021  -0.00051  -0.00054   1.94029
   A29        1.93447  -0.00008  -0.00029   0.00131   0.00024   1.93471
   A30        1.92915   0.00022  -0.00024  -0.00037  -0.00044   1.92871
   A31        1.88919   0.00003   0.00004   0.00086   0.00048   1.88967
   A32        1.88393  -0.00015   0.00044  -0.00080   0.00018   1.88411
   A33        1.88436  -0.00009   0.00029  -0.00051   0.00012   1.88447
   A34        1.97809  -0.00046   0.00387  -0.00295   0.00267   1.98076
   A35        1.91288  -0.00001  -0.00047   0.00051  -0.00027   1.91260
   A36        1.91335   0.00020  -0.00125   0.00062  -0.00106   1.91230
   A37        1.89089   0.00029  -0.00091   0.00054  -0.00071   1.89018
   A38        1.89443   0.00003  -0.00122  -0.00032  -0.00145   1.89298
   A39        1.87105  -0.00002  -0.00022   0.00184   0.00073   1.87178
   A40        1.93703   0.00004   0.00228   0.00008   0.00221   1.93923
   A41        1.94028  -0.00037   0.00150  -0.00166   0.00073   1.94101
   A42        1.89869   0.00040  -0.00253   0.00109  -0.00198   1.89671
   A43        1.90752   0.00013  -0.00038  -0.00097  -0.00085   1.90667
   A44        1.88674  -0.00019  -0.00123   0.00099  -0.00069   1.88606
   A45        1.89223   0.00000   0.00023   0.00057   0.00050   1.89274
   A46        2.13772   0.00130  -0.00195   0.00085  -0.00159   2.13614
   A47        2.01254   0.00061   0.00103  -0.00094   0.00063   2.01317
   A48        2.13270  -0.00194   0.00104  -0.00041   0.00078   2.13347
   A49        1.91322  -0.00257   0.00068   0.00369   0.00221   1.91542
   A50        1.94079  -0.00015   0.00033  -0.00132  -0.00023   1.94056
   A51        1.92362  -0.00006   0.00038   0.00054   0.00069   1.92431
   A52        1.94094   0.00013  -0.00019   0.00056   0.00007   1.94101
   A53        1.88516   0.00005  -0.00056  -0.00019  -0.00063   1.88453
   A54        1.89128   0.00002  -0.00008  -0.00013  -0.00019   1.89110
   A55        1.88001   0.00001   0.00010   0.00055   0.00026   1.88027
   A56        1.97479   0.00017  -0.00281   0.00106  -0.00228   1.97251
   A57        1.90641   0.00003   0.00047   0.00078   0.00076   1.90718
   A58        1.90273  -0.00010   0.00088  -0.00081   0.00057   1.90330
   A59        1.91021  -0.00011   0.00158  -0.00034   0.00141   1.91162
   A60        1.90814   0.00004  -0.00008   0.00033   0.00008   1.90822
   A61        1.85790  -0.00004   0.00014  -0.00117  -0.00044   1.85746
   A62        2.31814   0.00003  -0.00127  -0.00154  -0.00191   2.31623
   A63        2.13786   0.00002   0.00029   0.00228   0.00127   2.13913
   A64        1.82698  -0.00005   0.00090  -0.00072   0.00056   1.82754
   A65        1.91422   0.00086  -0.00101  -0.00005  -0.00105   1.91317
   A66        2.24770  -0.00069   0.00231  -0.00141   0.00161   2.24931
   A67        2.11963  -0.00016  -0.00151   0.00209  -0.00047   2.11916
   A68        1.90078  -0.00018  -0.00115   0.00201  -0.00014   1.90064
   A69        2.19135  -0.00011   0.00033  -0.00096  -0.00015   2.19120
   A70        2.19096   0.00029   0.00082  -0.00103   0.00031   2.19127
   A71        1.91465   0.00088  -0.00002  -0.00246  -0.00116   1.91349
   A72        2.18055  -0.00067   0.00084   0.00239   0.00191   2.18247
   A73        2.18763  -0.00022  -0.00100  -0.00002  -0.00115   2.18648
   A74        1.86812  -0.00151   0.00127   0.00126   0.00181   1.86993
   A75        2.23077   0.00140   0.00935   0.00550   0.01219   2.24296
   A76        2.17461   0.00015  -0.00796  -0.00372  -0.01049   2.16412
   A77        1.94013   0.00003   0.00015   0.00036   0.00029   1.94042
   A78        1.94121  -0.00013  -0.00027  -0.00046  -0.00051   1.94070
   A79        1.92428   0.00007  -0.00026   0.00002  -0.00018   1.92410
   A80        1.89212   0.00003   0.00012   0.00011   0.00010   1.89222
   A81        1.87820  -0.00002   0.00007   0.00004   0.00010   1.87830
   A82        1.88583   0.00002   0.00020  -0.00007   0.00022   1.88605
   A83        1.95204   0.00009  -0.00093  -0.00271  -0.00203   1.95001
   A84        1.90637   0.00019  -0.00128   0.00160  -0.00059   1.90578
   A85        1.90964  -0.00029   0.00101  -0.00060   0.00066   1.91030
   A86        1.91570  -0.00010  -0.00037   0.00124   0.00018   1.91588
   A87        1.92066   0.00009   0.00168  -0.00012   0.00155   1.92221
   A88        1.85695   0.00002  -0.00008   0.00077   0.00034   1.85729
   A89        2.28671   0.00052  -0.00267  -0.00212  -0.00349   2.28322
   A90        2.16747  -0.00034   0.00284   0.00181   0.00347   2.17094
   A91        1.82900  -0.00018  -0.00014   0.00030  -0.00002   1.82897
   A92        1.91293   0.00037   0.00004   0.00021   0.00010   1.91302
   A93        2.24813  -0.00046   0.00135  -0.00070   0.00101   2.24914
   A94        2.12202   0.00008  -0.00138   0.00069  -0.00103   2.12099
   A95        1.89979  -0.00016   0.00021  -0.00048   0.00001   1.89980
   A96        2.19348  -0.00004   0.00029   0.00020   0.00037   2.19385
   A97        2.18976   0.00020  -0.00051   0.00028  -0.00039   2.18937
   A98        1.90767   0.00089  -0.00114   0.00052  -0.00082   1.90685
   A99        2.19545  -0.00044   0.00081  -0.00104   0.00026   2.19570
   A100       2.17964  -0.00043   0.00030   0.00071   0.00063   2.18026
   A101       1.87520  -0.00091   0.00110  -0.00081   0.00065   1.87585
   A102       2.23260  -0.00038  -0.00822  -0.00775  -0.01174   2.22085
   A103       2.17486   0.00128   0.00712   0.00852   0.01106   2.18593
   A104       1.72739   0.00135  -0.00378  -0.00316  -0.00525   1.72214
   A105       2.00801  -0.00105  -0.00033   0.00086   0.00040   2.00841
   A106       2.31504  -0.00081  -0.00185   0.00036  -0.00241   2.31263
   A107       2.13261   0.00299  -0.00260   0.01073  -0.00090   2.13171
   A108       2.12874  -0.00379   0.00318  -0.00965   0.00019   2.12894
   A109       2.02146   0.00084  -0.00046  -0.00139   0.00066   2.02212
   A110       2.40399  -0.00100   0.00713  -0.00072   0.00086   2.40485
   A111       2.16569  -0.00178  -0.00285  -0.00631  -0.00894   2.15675
   A112       2.05641   0.00124   0.00109   0.00543   0.00504   2.06144
   A113       2.05761   0.00056   0.00073  -0.00155   0.00102   2.05863
   A114       2.00652  -0.00136  -0.00500  -0.00894  -0.00924   1.99728
   A115       1.91121   0.00062   0.00440   0.00170   0.00487   1.91608
   A116       1.88846   0.00078   0.00186   0.00287   0.00344   1.89190
   A117       1.81147  -0.00071  -0.00463   0.01384   0.00176   1.81324
   A118       1.94535   0.00071   0.00117  -0.00759  -0.00222   1.94313
   A119       1.89747  -0.00004   0.00254  -0.00122   0.00193   1.89940
   A120       2.09247   0.00260  -0.00291   0.01998   0.00551   2.09798
   A121       2.04151   0.00000   0.00360  -0.00835   0.00000   2.04150
   A122       2.14606  -0.00254  -0.00018  -0.00835  -0.00375   2.14231
   A123       2.10278   0.00061  -0.00155   0.01351   0.00529   2.10808
   A124       2.06831  -0.00037  -0.00023   0.00028  -0.00016   2.06815
   A125       2.15523   0.00010  -0.00162   0.00129  -0.00104   2.15419
   A126       2.05317   0.00028   0.00302  -0.00013   0.00289   2.05605
   A127       1.92739   0.00004   0.00197  -0.00143   0.00125   1.92864
   A128       1.89159  -0.00030  -0.00002  -0.00117  -0.00061   1.89098
   A129       1.92243   0.00005   0.00195   0.00329   0.00360   1.92603
   A130       1.91211   0.00003  -0.00015  -0.00019  -0.00025   1.91187
   A131       1.91073   0.00004  -0.00256  -0.00152  -0.00333   1.90741
   A132       1.89925   0.00014  -0.00120   0.00106  -0.00067   1.89858
   A133       1.89313   0.00066   0.00090   0.01044   0.00612   1.89925
   A134       1.90953   0.00075  -0.00226  -0.00543  -0.00498   1.90455
   A135       1.98477  -0.00132   0.00217  -0.00517  -0.00043   1.98434
   A136       1.87842  -0.00055   0.00156  -0.00151   0.00081   1.87924
   A137       1.88655   0.00048  -0.00046   0.00391   0.00149   1.88804
   A138       1.90841   0.00000  -0.00185  -0.00186  -0.00280   1.90562
   A139       1.80879  -0.00089  -0.01070  -0.00934  -0.01613   1.79266
   A140       1.54586  -0.00080  -0.00329  -0.00204  -0.00504   1.54082
   A141       1.68207  -0.00057   0.00218   0.00030   0.00295   1.68502
   A142       2.87535   0.00106   0.01737   0.01916   0.02620   2.90154
   A143       1.59468   0.00122   0.02358   0.00675   0.02829   1.62297
   A144       1.64941   0.00009  -0.00357  -0.00668  -0.00667   1.64274
   A145       1.56273  -0.00022   0.00692   0.01287   0.01307   1.57579
   A146       1.50315   0.00017   0.00537   0.00194   0.00627   1.50942
   A147       1.37662   0.00167   0.02266   0.02276   0.03342   1.41003
   A148       1.53733  -0.00008  -0.00684  -0.00385  -0.00866   1.52867
   A149       1.66479  -0.00016  -0.02168  -0.02151  -0.03151   1.63327
   A150       1.50900   0.00056   0.00275  -0.00168   0.00199   1.51099
   A151       1.39085  -0.00062  -0.02260  -0.00368  -0.02394   1.36691
   A152       3.03632   0.00490  -0.00265   0.08767   0.04019   3.07650
   A153       3.40347   0.00033   0.01288  -0.00258   0.01217   3.41564
   A154       3.22794  -0.00138  -0.00110  -0.00174  -0.00210   3.22584
   A155       3.31477   0.00417  -0.00708   0.12891   0.05762   3.37238
   A156       3.10082   0.00022   0.01186   0.01137   0.01753   3.11835
   A157       3.23520  -0.00056   0.00204   0.00501   0.00444   3.23965
    D1        3.12279  -0.00015  -0.00011   0.00112   0.00048   3.12327
    D2        1.02072  -0.00001   0.00103   0.00037   0.00127   1.02199
    D3       -1.00816   0.00015  -0.00034   0.00090   0.00018  -1.00798
    D4        1.03214  -0.00016   0.00000   0.00113   0.00050   1.03264
    D5       -1.06992  -0.00002   0.00114   0.00037   0.00129  -1.06864
    D6       -3.09881   0.00013  -0.00023   0.00091   0.00020  -3.09861
    D7       -1.07179  -0.00013   0.00010   0.00127   0.00071  -1.07108
    D8        3.10933   0.00000   0.00124   0.00052   0.00149   3.11082
    D9        1.08045   0.00016  -0.00013   0.00105   0.00041   1.08085
   D10       -1.97093   0.00052  -0.00127   0.01009   0.00385  -1.96708
   D11        1.15267   0.00048  -0.00231   0.00448   0.00003   1.15270
   D12        0.14440   0.00030  -0.00229   0.01109   0.00326   0.14767
   D13       -3.01518   0.00026  -0.00333   0.00548  -0.00056  -3.01574
   D14        2.16656   0.00017  -0.00087   0.01044   0.00435   2.17091
   D15       -0.99303   0.00013  -0.00191   0.00483   0.00053  -0.99250
   D16        3.12499  -0.00015   0.00050  -0.01969  -0.00923   3.11576
   D17       -0.02394  -0.00017  -0.00115  -0.00668  -0.00445  -0.02840
   D18       -0.00098  -0.00012   0.00141  -0.01480  -0.00590  -0.00688
   D19        3.13327  -0.00014  -0.00024  -0.00180  -0.00112   3.13215
   D20       -3.12866   0.00003   0.00042   0.01189   0.00627  -3.12239
   D21        0.01908   0.00004  -0.00041   0.00453   0.00184   0.02093
   D22       -0.00088  -0.00001  -0.00039   0.00763   0.00334   0.00246
   D23       -3.13632   0.00000  -0.00122   0.00027  -0.00109  -3.13741
   D24        0.00250   0.00021  -0.00191   0.01661   0.00632   0.00882
   D25       -3.09830   0.00015  -0.01450   0.00655  -0.01123  -3.10953
   D26       -3.13230   0.00022  -0.00038   0.00457   0.00190  -3.13040
   D27        0.05009   0.00016  -0.01298  -0.00549  -0.01565   0.03444
   D28        0.00252   0.00014  -0.00081   0.00254   0.00050   0.00303
   D29       -3.12673  -0.00011   0.00064  -0.00939  -0.00396  -3.13069
   D30        3.13795   0.00013   0.00002   0.00992   0.00494  -3.14030
   D31        0.00870  -0.00012   0.00147  -0.00202   0.00048   0.00918
   D32       -0.00305  -0.00021   0.00164  -0.01154  -0.00411  -0.00716
   D33        3.09717  -0.00016   0.01391  -0.00127   0.01351   3.11067
   D34        3.12583   0.00005   0.00015   0.00076   0.00048   3.12632
   D35       -0.05713   0.00010   0.01242   0.01103   0.01810  -0.03903
   D36        1.70743   0.00032   0.01096   0.06796   0.04471   1.75214
   D37       -2.93010   0.00023   0.00648   0.06066   0.03687  -2.89324
   D38        0.11788   0.00079   0.00444   0.05565   0.03242   0.15030
   D39       -2.32963   0.00026   0.03864   0.09420   0.08637  -2.24326
   D40       -1.39339   0.00010  -0.00090   0.05659   0.02718  -1.36621
   D41       -1.38496   0.00026  -0.00398   0.05581   0.02364  -1.36132
   D42        0.26070   0.00016  -0.00846   0.04851   0.01579   0.27649
   D43       -2.97451   0.00072  -0.01050   0.04350   0.01135  -2.96316
   D44        0.86117   0.00020   0.02369   0.08205   0.06529   0.92646
   D45        1.79741   0.00003  -0.01584   0.04444   0.00611   1.80351
   D46        1.09555  -0.00007   0.00040  -0.00056   0.00002   1.09557
   D47       -3.07305  -0.00002   0.00151  -0.00149   0.00072  -3.07233
   D48       -1.02392   0.00006   0.00023   0.00141   0.00083  -1.02309
   D49       -1.00684  -0.00010   0.00068  -0.00219  -0.00038  -1.00722
   D50        1.10775  -0.00005   0.00179  -0.00311   0.00032   1.10807
   D51       -3.12631   0.00003   0.00051  -0.00021   0.00043  -3.12588
   D52       -3.09543  -0.00007   0.00066  -0.00215  -0.00039  -3.09582
   D53       -0.98085  -0.00002   0.00177  -0.00307   0.00031  -0.98054
   D54        1.06829   0.00006   0.00049  -0.00017   0.00041   1.06870
   D55       -1.06125  -0.00008  -0.00223  -0.01657  -0.01046  -1.07172
   D56        1.06580  -0.00015  -0.00010  -0.01890  -0.00951   1.05629
   D57       -3.13496  -0.00012  -0.00050  -0.01851  -0.00971   3.13852
   D58        3.09502   0.00003  -0.00352  -0.01567  -0.01137   3.08365
   D59       -1.06111  -0.00003  -0.00140  -0.01800  -0.01041  -1.07153
   D60        1.02131  -0.00001  -0.00180  -0.01761  -0.01061   1.01070
   D61        1.06880  -0.00012  -0.00212  -0.01797  -0.01108   1.05773
   D62       -3.08733  -0.00018   0.00001  -0.02030  -0.01012  -3.09746
   D63       -1.00491  -0.00015  -0.00039  -0.01991  -0.01032  -1.01523
   D64       -1.00791   0.00035   0.00065   0.00617   0.00385  -1.00406
   D65        2.11113  -0.00095   0.00547  -0.01834  -0.00374   2.10739
   D66        3.12922   0.00070  -0.00250   0.00887   0.00204   3.13126
   D67       -0.03494  -0.00060   0.00232  -0.01564  -0.00554  -0.04048
   D68        1.07299   0.00074  -0.00186   0.00817   0.00230   1.07529
   D69       -2.09117  -0.00056   0.00295  -0.01634  -0.00528  -2.09645
   D70       -3.03346   0.00074  -0.00326   0.00283  -0.00140  -3.03487
   D71        0.08564  -0.00052   0.00148  -0.02158  -0.00900   0.07664
   D72        0.03778  -0.00103   0.00951  -0.07483  -0.02755   0.01023
   D73        2.33526  -0.00154   0.00315  -0.09230  -0.04374   2.29152
   D74       -1.05423   0.00001  -0.00175  -0.00108  -0.00220  -1.05643
   D75        1.07823   0.00000  -0.00130  -0.00022  -0.00139   1.07684
   D76        3.10179  -0.00009  -0.00039  -0.00163  -0.00118   3.10061
   D77        3.13889   0.00007  -0.00151  -0.00035  -0.00172   3.13717
   D78       -1.01184   0.00007  -0.00106   0.00051  -0.00091  -1.01275
   D79        1.01173  -0.00003  -0.00014  -0.00091  -0.00070   1.01103
   D80        1.05517   0.00002  -0.00176  -0.00175  -0.00254   1.05262
   D81       -3.09556   0.00001  -0.00131  -0.00089  -0.00173  -3.09729
   D82       -1.07199  -0.00008  -0.00039  -0.00231  -0.00152  -1.07352
   D83       -0.13965   0.00036   0.01434   0.05241   0.04039  -0.09926
   D84        3.02703   0.00021   0.01985   0.05120   0.04528   3.07231
   D85       -2.26999   0.00029   0.01451   0.05092   0.03995  -2.23004
   D86        0.89669   0.00014   0.02002   0.04971   0.04484   0.94153
   D87        1.98447   0.00038   0.01350   0.05234   0.03964   2.02411
   D88       -1.13203   0.00023   0.01900   0.05112   0.04452  -1.08750
   D89       -3.12475   0.00015   0.00313   0.00705   0.00649  -3.11826
   D90        0.07848  -0.00017   0.00738  -0.00491   0.00483   0.08331
   D91       -0.00503   0.00028  -0.00168   0.00814   0.00225  -0.00279
   D92       -3.08499  -0.00004   0.00258  -0.00382   0.00059  -3.08441
   D93        3.12704  -0.00010  -0.00346  -0.00543  -0.00604   3.12099
   D94       -0.02830   0.00002  -0.00299  -0.00391  -0.00494  -0.03325
   D95        0.00447  -0.00021   0.00073  -0.00632  -0.00229   0.00217
   D96        3.13231  -0.00009   0.00120  -0.00481  -0.00120   3.13112
   D97        0.00380  -0.00025   0.00204  -0.00706  -0.00139   0.00242
   D98       -2.99266  -0.00048  -0.01474  -0.02927  -0.02959  -3.02224
   D99        3.08909   0.00001  -0.00171   0.00373   0.00021   3.08930
   D100       0.09263  -0.00022  -0.01849  -0.01848  -0.02799   0.06464
   D101      -0.00229   0.00006   0.00052   0.00219   0.00154  -0.00076
   D102      -3.11681   0.00020   0.01138   0.00589   0.01415  -3.10266
   D103      -3.13014  -0.00005   0.00006   0.00067   0.00044  -3.12970
   D104       0.03853   0.00008   0.01091   0.00438   0.01306   0.05158
   D105      -0.00089   0.00012  -0.00155   0.00291  -0.00011  -0.00099
   D106       3.00146   0.00048   0.01671   0.02517   0.02881   3.03027
   D107       3.11349  -0.00003  -0.01244  -0.00077  -0.01270   3.10079
   D108      -0.16735   0.00033   0.00582   0.02149   0.01622  -0.15113
   D109       0.27784  -0.00073  -0.03849  -0.07062  -0.07447   0.20337
   D110      -1.28634   0.00015  -0.03331  -0.06617  -0.06654  -1.35288
   D111       1.96119  -0.00139  -0.03463  -0.06736  -0.06878   1.89241
   D112      -2.65645  -0.00154  -0.05701  -0.08984  -0.10125  -2.75769
   D113      -2.69498  -0.00090  -0.05930  -0.09702  -0.10837  -2.80335
   D114       2.02404  -0.00002  -0.05412  -0.09257  -0.10045   1.92359
   D115      -1.01163  -0.00156  -0.05544  -0.09376  -0.10268  -1.11431
   D116       0.65393  -0.00171  -0.07782  -0.11624  -0.13515   0.51877
   D117      -1.06569   0.00005  -0.00155   0.00108  -0.00098  -1.06667
   D118       3.09330  -0.00001   0.00041   0.00019   0.00053   3.09383
   D119       1.06704   0.00002   0.00065  -0.00130   0.00008   1.06712
   D120       1.04450   0.00002  -0.00148   0.00115  -0.00100   1.04351
   D121      -1.07969  -0.00003   0.00048   0.00026   0.00051  -1.07918
   D122      -3.10595   0.00000   0.00072  -0.00123   0.00007  -3.10588
   D123       3.13612   0.00002  -0.00157   0.00078  -0.00117   3.13495
   D124       1.01192  -0.00004   0.00039  -0.00010   0.00034   1.01226
   D125      -1.01434  -0.00001   0.00063  -0.00160  -0.00010  -1.01444
   D126       0.24909  -0.00023  -0.00623  -0.00051  -0.00643   0.24265
   D127      -2.88902  -0.00016   0.00283   0.00008   0.00292  -2.88609
   D128       2.36790   0.00000  -0.00873   0.00057  -0.00841   2.35949
   D129      -0.77020   0.00008   0.00033   0.00116   0.00095  -0.76925
   D130      -1.87732   0.00002  -0.00805   0.00217  -0.00698  -1.88430
   D131       1.26776   0.00009   0.00101   0.00276   0.00238   1.27014
   D132      -3.12028  -0.00045   0.00540   0.01296   0.01186  -3.10843
   D133       0.03740   0.00000   0.00502  -0.00191   0.00404   0.04143
   D134       0.01832  -0.00052  -0.00237   0.01246   0.00387   0.02220
   D135      -3.10718  -0.00006  -0.00275  -0.00241  -0.00395  -3.11113
   D136       3.12688   0.00022  -0.00542  -0.00965  -0.01032   3.11656
   D137       0.00379  -0.00007  -0.00508  -0.00979  -0.01002  -0.00623
   D138      -0.01199   0.00027   0.00163  -0.00919  -0.00298  -0.01498
   D139      -3.13508  -0.00001   0.00196  -0.00932  -0.00269  -3.13777
   D140      -0.01823   0.00059   0.00227  -0.01133  -0.00340  -0.02164
   D141       3.08930   0.00039   0.00231  -0.01258  -0.00400   3.08530
   D142       3.10865   0.00017   0.00265   0.00225   0.00376   3.11241
   D143      -0.06701  -0.00003   0.00268   0.00100   0.00316  -0.06385
   D144       0.00112   0.00008  -0.00027   0.00251   0.00099   0.00211
   D145      -3.11005  -0.00040   0.00083  -0.00390  -0.00111  -3.11116
   D146       3.12426   0.00037  -0.00059   0.00264   0.00071   3.12497
   D147       0.01308  -0.00011   0.00050  -0.00376  -0.00139   0.01169
   D148       0.01029  -0.00041  -0.00120   0.00528   0.00144   0.01173
   D149      -3.09865  -0.00017  -0.00087   0.00687   0.00257  -3.09608
   D150       3.12180   0.00007  -0.00228   0.01157   0.00351   3.12531
   D151       0.01286   0.00030  -0.00194   0.01316   0.00464   0.01750
   D152      -1.50960   0.00070  -0.01229  -0.00759  -0.01513  -1.52472
   D153       0.29799  -0.00026  -0.02328  -0.01706  -0.03159   0.26641
   D154       1.78409   0.00006  -0.01463  -0.01154  -0.02095   1.76315
   D155      -3.10513  -0.00056  -0.03613  -0.01452  -0.04390   3.13415
   D156       1.59251   0.00042  -0.01242  -0.00929  -0.01612   1.57639
   D157      -2.88308  -0.00054  -0.02341  -0.01876  -0.03258  -2.91567
   D158      -1.39699  -0.00022  -0.01476  -0.01323  -0.02194  -1.41893
   D159      -0.00303  -0.00084  -0.03627  -0.01622  -0.04490  -0.04792
   D160       1.79032  -0.00111  -0.01812  -0.01001  -0.02399   1.76634
   D161      -0.01905  -0.00018  -0.00814  -0.00208  -0.00934  -0.02839
   D162      -1.52114  -0.00033  -0.01483  -0.00556  -0.01687  -1.53801
   D163      -2.90490   0.00022   0.00582  -0.00341   0.00459  -2.90032
   D164      -0.50721  -0.00090  -0.00730  -0.00569  -0.01086  -0.51806
   D165      -2.31658   0.00003   0.00269   0.00225   0.00379  -2.31279
   D166       2.46452  -0.00012  -0.00401  -0.00123  -0.00374   2.46078
   D167       1.08075   0.00043   0.01664   0.00092   0.01772   1.09847
   D168       0.27710   0.00048   0.09954   0.12120   0.16033   0.43743
   D169      -2.89492   0.00210   0.10378   0.10827   0.15844  -2.73648
   D170       0.20632   0.00067  -0.10242  -0.01385  -0.10855   0.09777
   D171      -3.02678   0.00097  -0.11853  -0.04581  -0.14069   3.11572
   D172      -2.90660  -0.00078  -0.10649  -0.00152  -0.10676  -3.01336
   D173       0.14349  -0.00048  -0.12261  -0.03348  -0.13890   0.00459
   D174      -1.21406  -0.00083  -0.01616  -0.00005  -0.01629  -1.23035
   D175       0.83039  -0.00070  -0.01504   0.00105  -0.01464   0.81576
   D176       2.96972  -0.00106  -0.01760  -0.00904  -0.02224   2.94748
   D177       1.89893   0.00073  -0.01223  -0.01198  -0.01810   1.88083
   D178      -2.33981   0.00087  -0.01110  -0.01089  -0.01644  -2.35625
   D179      -0.20048   0.00051  -0.01367  -0.02097  -0.02404  -0.22452
   D180       1.33883  -0.00124  -0.07194  -0.16825  -0.15691   1.18192
   D181      -2.66645  -0.00153  -0.04906  -0.14615  -0.12141  -2.78785
   D182       1.95226  -0.00145  -0.04204  -0.13695  -0.11075   1.84151
   D183      -1.11016  -0.00172  -0.03983  -0.13152  -0.10572  -1.21588
   D184       0.38035  -0.00118  -0.03620  -0.12955  -0.09960   0.28075
   D185      -1.46708   0.00160   0.03579   0.00449   0.03906  -1.42802
   D186       0.56359   0.00028   0.02986   0.01762   0.03887   0.60246
   D187       2.62915   0.00103   0.03640   0.01878   0.04599   2.67514
   D188       1.76607   0.00127   0.05190   0.03613   0.07096   1.83703
   D189      -2.48644  -0.00005   0.04597   0.04926   0.07076  -2.41568
   D190      -0.42089   0.00070   0.05251   0.05042   0.07789  -0.34300
   D191       1.02818  -0.00077   0.03160  -0.05146   0.00511   1.03329
   D192      -2.19612  -0.00016   0.03788  -0.00894   0.03275  -2.16337
   D193      -1.05871  -0.00031   0.03210  -0.05800   0.00299  -1.05572
   D194       2.00017   0.00030   0.03837  -0.01548   0.03063   2.03080
   D195      -3.09797  -0.00020   0.03117  -0.06078   0.00079  -3.09719
   D196      -0.03908   0.00041   0.03745  -0.01826   0.02842  -0.01066
   D197       0.75231   0.00030  -0.00513   0.04219   0.01531   0.76762
   D198      -2.30142  -0.00049  -0.01199  -0.00310  -0.01419  -2.31561
   D199       0.05840  -0.00065   0.00678  -0.02288  -0.00460   0.05380
   D200      -2.95816  -0.00073  -0.00388  -0.03672  -0.02215  -2.98031
   D201       3.11452   0.00025   0.01312   0.02251   0.02428   3.13880
   D202       0.09797   0.00016   0.00246   0.00867   0.00673   0.10470
   D203       2.10767   0.00010  -0.02698   0.00471  -0.02330   2.08436
   D204      -2.63048  -0.00075  -0.03094   0.00234  -0.02979  -2.66027
   D205       0.42683   0.00074  -0.02764   0.00485  -0.02471   0.40213
   D206      -1.25100   0.00096  -0.00705   0.02617   0.00600  -1.24499
   D207      -2.25441   0.00019   0.00684   0.02202   0.01786  -2.23655
   D208      -0.15981   0.00006   0.00782   0.02020   0.01793  -0.14188
   D209       1.91618   0.00008   0.00748   0.02270   0.01885   1.93503
   D210       1.01120   0.00015  -0.00349   0.00826   0.00063   1.01183
   D211       3.10581   0.00002  -0.00251   0.00644   0.00070   3.10650
   D212      -1.10139   0.00004  -0.00285   0.00894   0.00161  -1.09977
         Item               Value     Threshold  Converged?
 Maximum Force            0.004932     0.000450     NO 
 RMS     Force            0.000766     0.000300     NO 
 Maximum Displacement     0.509206     0.001800     NO 
 RMS     Displacement     0.091375     0.001200     NO 
 Predicted change in Energy=-2.304927D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.238481    3.008980   -2.998314
      2          6           0        3.740077    1.566315   -3.271781
      3          6           0        2.386058    1.287961   -2.683576
      4          6           0        1.970881    0.451079   -1.657557
      5          7           0        1.216962    1.926281   -3.125382
      6          6           0        0.159068    1.470597   -2.371054
      7          7           0        0.585742    0.578418   -1.467745
      8          6           0        5.339115    1.196137    0.346024
      9          6           0        5.878309    0.286130    1.471583
     10          6           0        5.332341   -1.165162    1.408568
     11          6           0        3.821316   -1.188165    1.559547
     12          8           0        3.233959   -0.700094    2.566738
     13          8           0        3.143264   -1.735596    0.522646
     14          6           0       -0.081978    5.329037    2.198866
     15          6           0       -0.618320    4.362758    3.274629
     16          6           0       -0.759662    2.948557    2.777843
     17          6           0       -0.599711    2.369916    1.526453
     18          7           0       -1.153038    1.889648    3.612831
     19          6           0       -1.215720    0.734660    2.868171
     20          7           0       -0.884440    0.998692    1.601876
     21          6           0       -4.702038    3.669010   -1.336702
     22          6           0       -5.066473    2.315705   -1.987395
     23          6           0       -4.035003    1.261068   -1.693902
     24          6           0       -3.004277    1.235404   -0.769349
     25          7           0       -3.935172    0.036746   -2.376649
     26          6           0       -2.864164   -0.667325   -1.873295
     27          7           0       -2.282504    0.047578   -0.904996
     28          1           0        5.235590    3.157488   -3.429893
     29          1           0        4.300305    3.200275   -1.921173
     30          1           0        3.571037    3.761648   -3.439953
     31          1           0        4.448804    0.850251   -2.842740
     32          1           0        3.727817    1.381831   -4.356500
     33          1           0        2.568452   -0.219418   -1.060989
     34          1           0        1.162749    2.605287   -3.873359
     35          1           0       -0.858728    1.794436   -2.511525
     36          1           0        4.250317    1.312375    0.417758
     37          1           0        5.576652    0.778316   -0.642424
     38          1           0        5.790833    2.194555    0.409151
     39          1           0        6.975102    0.244776    1.418185
     40          1           0        5.616005    0.713989    2.447503
     41          1           0        5.608417   -1.651751    0.467409
     42          1           0        5.766191   -1.740375    2.237481
     43          1           0        0.912411    5.023540    1.852105
     44          1           0       -0.001330    6.343124    2.606091
     45          1           0       -0.753109    5.369585    1.331346
     46          1           0        0.052633    4.381010    4.146050
     47          1           0       -1.596539    4.724706    3.627271
     48          1           0       -0.258594    2.823310    0.610172
     49          1           0       -1.347121    1.962360    4.603522
     50          1           0       -1.523992   -0.227293    3.243114
     51          1           0       -4.646838    3.581558   -0.244848
     52          1           0       -3.736944    4.038377   -1.703919
     53          1           0       -5.464647    4.419924   -1.571112
     54          1           0       -5.161143    2.451211   -3.075135
     55          1           0       -6.053861    1.990248   -1.627545
     56          1           0       -2.743364    1.970931   -0.028154
     57          1           0       -4.539444   -0.271588   -3.127771
     58          1           0       -2.524597   -1.629141   -2.218024
     59          8           0        0.823283   -1.228979    1.053624
     60          1           0        1.062789   -0.754075    1.882421
     61          1           0        2.039068   -1.604256    0.679751
     62          6           0       -2.713860   -3.040004    1.464625
     63          8           0       -2.351856   -1.834471    1.372248
     64          7           0       -1.870053   -4.077612    1.175280
     65          6           0       -0.449525   -3.902175    0.850482
     66          6           0       -0.175263   -3.516738   -0.607977
     67          8           0       -0.673589   -2.451702   -1.092965
     68          7           0        0.663244   -4.322576   -1.311224
     69          1           0       -0.036789   -3.062170    1.427601
     70          1           0        0.084594   -4.818428    1.128051
     71          1           0       -2.217125   -5.021693    1.292174
     72          1           0        1.025088   -5.155262   -0.860295
     73          6           0        1.180088   -3.985911   -2.648510
     74          1           0        1.001462   -4.810279   -3.347674
     75          1           0        0.664694   -3.090326   -3.000609
     76          1           0        2.255524   -3.778381   -2.600540
     77          6           0       -4.103215   -3.429093    1.944443
     78          1           0       -4.180943   -3.211860    3.017009
     79          1           0       -4.845482   -2.815893    1.427060
     80          1           0       -4.341305   -4.487758    1.791964
     81         29           0       -0.641016   -0.491417    0.098752
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0916479      0.0753408      0.0642387
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5160.6469194664 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33997 LenP2D=  123186.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.49D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999906    0.007021    0.000864    0.011728 Ang=   1.57 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7517 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47245563     A.U. after   18 cycles
            NFock= 18  Conv=0.53D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7517 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7517,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33997 LenP2D=  123186.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000069450   -0.000206730   -0.000101940
      3        6           0.000374559    0.000646538   -0.000749731
      4        6           0.000043766   -0.000891502    0.000188163
      5        7           0.000022417   -0.000200822   -0.000023780
      6        6          -0.000213008    0.000122211    0.000338822
      7        7           0.000352015    0.002205789    0.000823143
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000240267   -0.000057616    0.000035763
     10        6          -0.000351566   -0.000536058   -0.000062497
     11        6           0.000071205    0.000218220    0.002366214
     12        8           0.000354235   -0.000184759   -0.001870088
     13        8           0.002307796    0.000364781    0.000489141
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000186541    0.000049179    0.000013292
     16        6           0.001324842   -0.000033161    0.000195490
     17        6          -0.002131099    0.001565716    0.001362318
     18        7           0.000280297   -0.000175853   -0.000281300
     19        6           0.001795054   -0.001653156    0.000992143
     20        7          -0.000589824    0.000918383   -0.003157953
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000003861   -0.000007344   -0.000275370
     23        6           0.000484343    0.000491791    0.000531474
     24        6          -0.001310208   -0.000994282   -0.000419331
     25        7          -0.000604085   -0.000231850   -0.000470257
     26        6          -0.000547342   -0.003099962    0.000274763
     27        7           0.001699718    0.002787815   -0.000425232
     28        1           0.000031478    0.000028075   -0.000006943
     29        1           0.000040310    0.000069771    0.000007127
     30        1           0.000005241    0.000110491   -0.000020254
     31        1          -0.000044361    0.000044121   -0.000002569
     32        1          -0.000110452   -0.000070019    0.000034956
     33        1           0.000124060    0.000208614    0.000203695
     34        1          -0.000097253    0.000019433   -0.000037187
     35        1           0.000172001   -0.000019268    0.000262285
     36        1           0.000072609   -0.000045207    0.000001710
     37        1          -0.000041861   -0.000104881   -0.000041398
     38        1           0.000007008   -0.000209487   -0.000044847
     39        1           0.000009522   -0.000089171    0.000015332
     40        1           0.000053604    0.000041443   -0.000054932
     41        1          -0.000076406   -0.000252370   -0.000044549
     42        1           0.000106775    0.000326108   -0.000257911
     43        1          -0.000077070    0.000098011    0.000026609
     44        1          -0.000011884    0.000166653   -0.000007848
     45        1          -0.000044271    0.000050771    0.000037831
     46        1          -0.000244487    0.000015617   -0.000072695
     47        1          -0.000195808    0.000148198    0.000265266
     48        1           0.000328233   -0.000104768    0.000291921
     49        1          -0.000028303   -0.000149206    0.000139199
     50        1          -0.000481352    0.000152133   -0.000092140
     51        1          -0.000021061   -0.000024869   -0.000020093
     52        1          -0.000051994    0.000010206   -0.000035750
     53        1           0.000010007   -0.000051241    0.000019666
     54        1           0.000110361    0.000160112   -0.000106207
     55        1          -0.000049438   -0.000173282    0.000154838
     56        1           0.000267697    0.000135334   -0.000909448
     57        1           0.000172359   -0.000047858    0.000105544
     58        1           0.000400907    0.000361199    0.000281905
     59        8          -0.004320591    0.002519022    0.004299222
     60        1           0.000841601   -0.000014719   -0.001491983
     61        1          -0.002798809   -0.001221340   -0.001684790
     62        6          -0.000249576    0.000703085    0.001021681
     63        8          -0.000726184   -0.001081154    0.004067434
     64        7          -0.000308572    0.003739078   -0.002612793
     65        6          -0.002109855    0.002755126    0.001533449
     66        6           0.000662009    0.001533109    0.001413036
     67        8          -0.000562175   -0.001078923   -0.002072326
     68        7           0.000690003   -0.001899251   -0.000032240
     69        1           0.000151408    0.000194063   -0.000358174
     70        1           0.000170764   -0.000340387   -0.000191424
     71        1           0.000384209   -0.000256061   -0.001738304
     72        1          -0.000540172   -0.000091754    0.000402688
     73        6          -0.000137884    0.000220371   -0.000079346
     74        1           0.000327619   -0.000043270   -0.000049611
     75        1           0.000158080    0.000118374    0.000127013
     76        1           0.000052132    0.000199762    0.000256444
     77        6           0.000400461   -0.000813838    0.000913708
     78        1           0.000437890   -0.000515615   -0.000059746
     79        1           0.000765848   -0.000439785    0.000082737
     80        1          -0.000738829   -0.000433681   -0.000562698
     81       29           0.003939210   -0.005478037   -0.003010027
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005478037 RMS     0.001057332

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005092850 RMS     0.000656133
 Search for a local minimum.
 Step number   8 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8
 DE= -2.33D-03 DEPred=-2.30D-03 R= 1.01D+00
 TightC=F SS=  1.41D+00  RLast= 5.96D-01 DXNew= 3.4241D+00 1.7867D+00
 Trust test= 1.01D+00 RLast= 5.96D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00230   0.00253
     Eigenvalues ---    0.00320   0.00387   0.00495   0.00534   0.00628
     Eigenvalues ---    0.00709   0.00719   0.00766   0.00924   0.00958
     Eigenvalues ---    0.00975   0.01097   0.01135   0.01352   0.01372
     Eigenvalues ---    0.01383   0.01389   0.01447   0.01578   0.01642
     Eigenvalues ---    0.01665   0.01671   0.01764   0.01823   0.01830
     Eigenvalues ---    0.01831   0.01867   0.01938   0.01942   0.02018
     Eigenvalues ---    0.02039   0.02100   0.02126   0.02149   0.02164
     Eigenvalues ---    0.02270   0.02286   0.02306   0.02357   0.02820
     Eigenvalues ---    0.03074   0.03235   0.03334   0.03603   0.03719
     Eigenvalues ---    0.03897   0.04062   0.04343   0.04546   0.04774
     Eigenvalues ---    0.05065   0.05362   0.05369   0.05381   0.05385
     Eigenvalues ---    0.05386   0.05397   0.05421   0.05501   0.05502
     Eigenvalues ---    0.05520   0.05525   0.05634   0.05745   0.05983
     Eigenvalues ---    0.06773   0.06885   0.07314   0.07354   0.07470
     Eigenvalues ---    0.07579   0.07587   0.08379   0.08383   0.09098
     Eigenvalues ---    0.09238   0.09420   0.09478   0.09583   0.09869
     Eigenvalues ---    0.10285   0.10320   0.11849   0.12055   0.12379
     Eigenvalues ---    0.12540   0.12724   0.12856   0.12913   0.13122
     Eigenvalues ---    0.13672   0.14003   0.14836   0.15654   0.15874
     Eigenvalues ---    0.15948   0.15954   0.15971   0.15990   0.15992
     Eigenvalues ---    0.15996   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16010
     Eigenvalues ---    0.16033   0.16095   0.16149   0.16767   0.17706
     Eigenvalues ---    0.17924   0.18331   0.18785   0.19830   0.21526
     Eigenvalues ---    0.21864   0.22012   0.22116   0.22210   0.22664
     Eigenvalues ---    0.22817   0.22853   0.23083   0.23483   0.23521
     Eigenvalues ---    0.23728   0.24366   0.24682   0.24917   0.24978
     Eigenvalues ---    0.25030   0.25239   0.25463   0.25860   0.27171
     Eigenvalues ---    0.27487   0.28047   0.28064   0.28212   0.28593
     Eigenvalues ---    0.30004   0.30310   0.30990   0.31409   0.31474
     Eigenvalues ---    0.31757   0.33603   0.33654   0.33656   0.33661
     Eigenvalues ---    0.33661   0.33812   0.33837   0.33861   0.33884
     Eigenvalues ---    0.33906   0.33970   0.33975   0.33996   0.34031
     Eigenvalues ---    0.34048   0.34054   0.34085   0.34099   0.34102
     Eigenvalues ---    0.34163   0.34166   0.34169   0.34179   0.34180
     Eigenvalues ---    0.34212   0.34217   0.34244   0.34264   0.34638
     Eigenvalues ---    0.34738   0.35245   0.35992   0.36096   0.36229
     Eigenvalues ---    0.36326   0.36352   0.36384   0.36439   0.39231
     Eigenvalues ---    0.39596   0.40013   0.42396   0.42464   0.42664
     Eigenvalues ---    0.45158   0.45186   0.45333   0.45520   0.45587
     Eigenvalues ---    0.45592   0.45660   0.45667   0.47194   0.48539
     Eigenvalues ---    0.49158   0.49285   0.51351   0.53256   0.54858
     Eigenvalues ---    0.54906   0.55055   0.55507   0.71363   0.79078
     Eigenvalues ---    0.796301000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6
 RFO step:  Lambda=-5.08934311D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.47788   -0.52102    0.04314
 Iteration  1 RMS(Cart)=  0.07243645 RMS(Int)=  0.00229219
 Iteration  2 RMS(Cart)=  0.00532523 RMS(Int)=  0.00040188
 Iteration  3 RMS(Cart)=  0.00004467 RMS(Int)=  0.00040181
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00040181
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62597   0.00060   0.00000   0.00000   0.00000  -8.62597
    Y1       -5.90251   0.00047   0.00000   0.00000   0.00000  -5.90251
    Z1       -4.88164  -0.00008   0.00000   0.00000   0.00000  -4.88164
    X8      -10.12299  -0.00006   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184  -0.00083   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32694   0.00001   0.00000   0.00000   0.00000   0.32694
   X14       -1.25142  -0.00026   0.00000   0.00000   0.00000  -1.25142
   Y14       -8.93547   0.00069   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00023   0.00000   0.00000   0.00000   6.01582
   X21        7.85809  -0.00044   0.00000   0.00000   0.00000   7.85809
   Y21       -8.93912  -0.00015   0.00000   0.00000   0.00000  -8.93912
   Z21       -0.89221  -0.00012   0.00000   0.00000   0.00000  -0.89221
    R1        2.93028   0.00051  -0.00039   0.00124   0.00057   2.93085
    R2        2.07228  -0.00003   0.00001  -0.00009  -0.00020   2.07208
    R3        2.07065   0.00001   0.00001  -0.00001   0.00008   2.07073
    R4        2.07615  -0.00009   0.00004  -0.00017   0.00006   2.07621
    R5        2.83889   0.00063  -0.00047   0.00146   0.00110   2.83999
    R6        2.06933   0.00006  -0.00007   0.00032   0.00025   2.06958
    R7        2.07939  -0.00003  -0.00005  -0.00006  -0.00011   2.07928
    R8        2.62220   0.00032  -0.00004   0.00060   0.00040   2.62260
    R9        2.65197   0.00005  -0.00013   0.00025   0.00025   2.65222
   R10        2.65293  -0.00008  -0.00020   0.00017  -0.00007   2.65286
   R11        2.03753   0.00019   0.00006   0.00079   0.00085   2.03838
   R12        2.60193   0.00027  -0.00013   0.00030   0.00038   2.60231
   R13        1.91176   0.00001  -0.00001   0.00004   0.00003   1.91179
   R14        2.53110  -0.00019  -0.00024  -0.00035  -0.00059   2.53052
   R15        2.03575   0.00016   0.00005   0.00040   0.00045   2.03620
   R16        4.26902  -0.00155   0.00284  -0.01346  -0.01059   4.25843
   R17        2.91883  -0.00030  -0.00013  -0.00085  -0.00073   2.91810
   R18        2.07366   0.00008   0.00002   0.00035   0.00038   2.07403
   R19        2.07700   0.00003   0.00007   0.00034   0.00045   2.07745
   R20        2.07429   0.00015  -0.00002   0.00045   0.00025   2.07454
   R21        2.93261  -0.00029   0.00028  -0.00075  -0.00028   2.93233
   R22        2.07656  -0.00003   0.00003  -0.00011  -0.00008   2.07649
   R23        2.07379  -0.00005   0.00002  -0.00011  -0.00009   2.07370
   R24        2.86997   0.00044   0.00014   0.00115   0.00132   2.87129
   R25        2.06903  -0.00001  -0.00009   0.00001  -0.00008   2.06894
   R26        2.07543   0.00006   0.00008   0.00011   0.00019   2.07562
   R27        2.38857  -0.00147   0.00033  -0.00136  -0.00103   2.38754
   R28        2.55959   0.00002   0.00011  -0.00052  -0.00035   2.55923
   R29        2.12221  -0.00227  -0.00182  -0.00773  -0.00957   2.11264
   R30        2.91449   0.00031  -0.00023   0.00049  -0.00002   2.91446
   R31        2.07214   0.00009   0.00003   0.00023   0.00028   2.07242
   R32        2.07070  -0.00013  -0.00002  -0.00030  -0.00028   2.07042
   R33        2.07410  -0.00007   0.00006  -0.00023  -0.00008   2.07402
   R34        2.84511   0.00027  -0.00031  -0.00012  -0.00047   2.84465
   R35        2.07860   0.00010   0.00001   0.00030   0.00031   2.07891
   R36        2.08065  -0.00010   0.00003  -0.00017  -0.00014   2.08051
   R37        2.62283   0.00003  -0.00014  -0.00048  -0.00047   2.62236
   R38        2.65454  -0.00072   0.00020  -0.00061  -0.00055   2.65399
   R39        2.65035   0.00007  -0.00031  -0.00049  -0.00071   2.64964
   R40        2.03661  -0.00028   0.00016  -0.00073  -0.00057   2.03604
   R41        2.59962  -0.00008   0.00026   0.00014   0.00025   2.59987
   R42        1.91266   0.00011  -0.00006   0.00016   0.00010   1.91276
   R43        2.52331   0.00102  -0.00017   0.00175   0.00162   2.52493
   R44        2.03615  -0.00008   0.00001   0.00020   0.00020   2.03635
   R45        4.02607  -0.00063   0.00213  -0.00983  -0.00768   4.01840
   R46        2.92001  -0.00015   0.00046   0.00048   0.00098   2.92099
   R47        2.07254  -0.00003   0.00000  -0.00010  -0.00006   2.07248
   R48        2.07241   0.00006  -0.00004   0.00011   0.00017   2.07258
   R49        2.07043   0.00005   0.00001   0.00011  -0.00006   2.07037
   R50        2.84234   0.00019   0.00001   0.00079   0.00097   2.84332
   R51        2.07913   0.00005   0.00008   0.00003   0.00011   2.07924
   R52        2.07900  -0.00004  -0.00008  -0.00010  -0.00019   2.07881
   R53        2.61702   0.00024  -0.00021   0.00011   0.00006   2.61707
   R54        2.65577  -0.00078   0.00014  -0.00090  -0.00078   2.65499
   R55        2.63905   0.00064  -0.00030   0.00126   0.00113   2.64019
   R56        2.03393  -0.00090  -0.00004  -0.00176  -0.00179   2.03214
   R57        2.60216  -0.00043   0.00033  -0.00052  -0.00022   2.60194
   R58        1.91264   0.00003   0.00000   0.00008   0.00008   1.91272
   R59        2.52617  -0.00074   0.00011  -0.00083  -0.00072   2.52546
   R60        2.03462   0.00008  -0.00002   0.00019   0.00017   2.03479
   R61        3.77591   0.00150  -0.00563   0.00488  -0.00058   3.77533
   R62        1.86097  -0.00164   0.00015  -0.00205  -0.00190   1.85907
   R63        2.50611   0.00054   0.00337   0.00342   0.00678   2.51289
   R64        3.58548   0.00432  -0.00400   0.01269   0.00863   3.59411
   R65        2.38502   0.00273  -0.00091   0.00098  -0.00017   2.38484
   R66        2.58579   0.00509  -0.00312   0.00704   0.00467   2.59047
   R67        2.87333   0.00052   0.00003   0.00182   0.00185   2.87518
   R68        4.76292   0.00114   0.01907   0.01757   0.03576   4.79868
   R69        2.77357   0.00063   0.00148   0.00217   0.00469   2.77826
   R70        1.91359   0.00014  -0.00015   0.00011  -0.00004   1.91355
   R71        2.89744   0.00032  -0.00194  -0.00061  -0.00189   2.89555
   R72        2.07786  -0.00042   0.00266   0.00039   0.00305   2.08091
   R73        2.07168  -0.00038  -0.00054  -0.00130  -0.00184   2.06984
   R74        2.40363   0.00181  -0.00122   0.00033  -0.00113   2.40250
   R75        2.56824  -0.00150   0.00055  -0.00105  -0.00050   2.56774
   R76        4.33566   0.00064   0.01728   0.00732   0.02428   4.35995
   R77        1.91566   0.00012  -0.00002   0.00025   0.00023   1.91589
   R78        2.78297  -0.00056  -0.00023  -0.00155  -0.00178   2.78119
   R79        2.07037   0.00011  -0.00004   0.00039   0.00035   2.07072
   R80        2.06290  -0.00007  -0.00001  -0.00019  -0.00020   2.06270
   R81        2.07176  -0.00004   0.00034  -0.00005   0.00029   2.07205
   R82        2.07322  -0.00006   0.00010  -0.00016  -0.00006   2.07316
   R83        2.06548   0.00075  -0.00024   0.00166   0.00143   2.06691
   R84        2.07070  -0.00044   0.00009  -0.00092  -0.00082   2.06988
    A1        1.92713  -0.00001   0.00032   0.00005   0.00052   1.92765
    A2        1.93256  -0.00009  -0.00011  -0.00053  -0.00059   1.93196
    A3        1.95112  -0.00008   0.00009  -0.00049  -0.00042   1.95070
    A4        1.88802   0.00006  -0.00011   0.00028   0.00020   1.88822
    A5        1.87697   0.00005  -0.00014   0.00033   0.00015   1.87712
    A6        1.88582   0.00008  -0.00006   0.00042   0.00018   1.88599
    A7        1.97472   0.00051  -0.00141   0.00112   0.00014   1.97487
    A8        1.90843  -0.00020   0.00040  -0.00041  -0.00019   1.90824
    A9        1.91072  -0.00018   0.00034  -0.00125  -0.00101   1.90971
   A10        1.88470  -0.00016   0.00028   0.00009   0.00025   1.88495
   A11        1.92289  -0.00007   0.00047   0.00061   0.00096   1.92385
   A12        1.85856   0.00007   0.00000  -0.00021  -0.00017   1.85840
   A13        2.30627   0.00016   0.00023   0.00108   0.00099   2.30726
   A14        2.14517   0.00005  -0.00041  -0.00070  -0.00077   2.14440
   A15        1.83159  -0.00022   0.00016  -0.00061  -0.00058   1.83101
   A16        1.91822   0.00025  -0.00034   0.00051   0.00030   1.91852
   A17        2.23742   0.00013   0.00011   0.00083   0.00087   2.23829
   A18        2.12754  -0.00038   0.00023  -0.00136  -0.00120   2.12634
   A19        1.89342  -0.00006  -0.00002   0.00026   0.00025   1.89367
   A20        2.19283  -0.00007  -0.00001  -0.00073  -0.00075   2.19209
   A21        2.19693   0.00013   0.00004   0.00047   0.00050   2.19743
   A22        1.92322   0.00020  -0.00017   0.00021  -0.00007   1.92315
   A23        2.15914   0.00011   0.00023   0.00097   0.00125   2.16039
   A24        2.20080  -0.00031  -0.00004  -0.00121  -0.00120   2.19960
   A25        1.85828  -0.00017   0.00035  -0.00019   0.00010   1.85838
   A26        2.19764   0.00074  -0.00217   0.00054  -0.00229   2.19535
   A27        2.22700  -0.00058   0.00204  -0.00045   0.00225   2.22926
   A28        1.94029  -0.00002  -0.00024  -0.00058  -0.00090   1.93939
   A29        1.93471   0.00010   0.00014   0.00104   0.00107   1.93579
   A30        1.92871   0.00019  -0.00019   0.00107   0.00089   1.92960
   A31        1.88967  -0.00004   0.00022  -0.00046  -0.00027   1.88940
   A32        1.88411  -0.00010   0.00005  -0.00049  -0.00032   1.88379
   A33        1.88447  -0.00014   0.00003  -0.00065  -0.00052   1.88395
   A34        1.98076  -0.00087   0.00098  -0.00293  -0.00161   1.97915
   A35        1.91260   0.00017  -0.00010   0.00099   0.00079   1.91339
   A36        1.91230   0.00031  -0.00041   0.00015  -0.00039   1.91191
   A37        1.89018   0.00037  -0.00027   0.00195   0.00159   1.89177
   A38        1.89298   0.00018  -0.00060  -0.00079  -0.00148   1.89150
   A39        1.87178  -0.00012   0.00037   0.00083   0.00124   1.87302
   A40        1.93923  -0.00012   0.00088  -0.00076   0.00017   1.93940
   A41        1.94101  -0.00022   0.00023  -0.00156  -0.00130   1.93970
   A42        1.89671   0.00036  -0.00075   0.00287   0.00206   1.89877
   A43        1.90667   0.00013  -0.00038  -0.00081  -0.00121   1.90546
   A44        1.88606  -0.00008  -0.00023   0.00068   0.00044   1.88650
   A45        1.89274  -0.00007   0.00022  -0.00032  -0.00009   1.89265
   A46        2.13614   0.00122  -0.00061   0.00376   0.00297   2.13910
   A47        2.01317   0.00015   0.00022   0.00049   0.00071   2.01388
   A48        2.13347  -0.00138   0.00029  -0.00487  -0.00474   2.12873
   A49        1.91542  -0.00176   0.00100  -0.01139  -0.01062   1.90481
   A50        1.94056  -0.00013  -0.00013  -0.00076  -0.00081   1.93975
   A51        1.92431  -0.00008   0.00030  -0.00037   0.00000   1.92431
   A52        1.94101   0.00004   0.00005   0.00007   0.00015   1.94117
   A53        1.88453   0.00005  -0.00026  -0.00040  -0.00069   1.88384
   A54        1.89110   0.00005  -0.00008   0.00036   0.00021   1.89131
   A55        1.88027   0.00007   0.00011   0.00115   0.00118   1.88145
   A56        1.97251   0.00012  -0.00088  -0.00163  -0.00248   1.97003
   A57        1.90718   0.00002   0.00033   0.00110   0.00138   1.90856
   A58        1.90330  -0.00009   0.00020  -0.00028  -0.00005   1.90325
   A59        1.91162  -0.00010   0.00056   0.00061   0.00116   1.91278
   A60        1.90822   0.00005   0.00004   0.00060   0.00064   1.90886
   A61        1.85746  -0.00002  -0.00022  -0.00033  -0.00055   1.85691
   A62        2.31623  -0.00016  -0.00082  -0.00210  -0.00274   2.31348
   A63        2.13913   0.00021   0.00058   0.00218   0.00254   2.14167
   A64        1.82754  -0.00005   0.00020   0.00005   0.00029   1.82783
   A65        1.91317   0.00082  -0.00043   0.00164   0.00116   1.91433
   A66        2.24931  -0.00060   0.00059  -0.00071  -0.00013   2.24918
   A67        2.11916  -0.00021  -0.00011  -0.00030  -0.00043   2.11873
   A68        1.90064  -0.00014   0.00002  -0.00073  -0.00074   1.89990
   A69        2.19120  -0.00010  -0.00010  -0.00035  -0.00044   2.19076
   A70        2.19127   0.00023   0.00008   0.00109   0.00118   2.19245
   A71        1.91349   0.00070  -0.00056   0.00127   0.00086   1.91435
   A72        2.18247  -0.00021   0.00085   0.00224   0.00302   2.18549
   A73        2.18648  -0.00049  -0.00047  -0.00339  -0.00394   2.18254
   A74        1.86993  -0.00134   0.00077  -0.00221  -0.00157   1.86836
   A75        2.24296   0.00080   0.00511   0.00546   0.01079   2.25375
   A76        2.16412   0.00056  -0.00440  -0.00086  -0.00606   2.15807
   A77        1.94042   0.00004   0.00013   0.00024   0.00033   1.94075
   A78        1.94070  -0.00006  -0.00022  -0.00022  -0.00051   1.94020
   A79        1.92410   0.00005  -0.00007   0.00022   0.00024   1.92434
   A80        1.89222   0.00000   0.00004  -0.00018  -0.00024   1.89199
   A81        1.87830  -0.00003   0.00004  -0.00007   0.00006   1.87836
   A82        1.88605   0.00000   0.00009  -0.00002   0.00013   1.88618
   A83        1.95001   0.00035  -0.00090   0.00123   0.00075   1.95075
   A84        1.90578   0.00014  -0.00019   0.00170   0.00141   1.90718
   A85        1.91030  -0.00036   0.00024  -0.00254  -0.00246   1.90785
   A86        1.91588  -0.00021   0.00011  -0.00030  -0.00030   1.91559
   A87        1.92221   0.00002   0.00061   0.00024   0.00074   1.92295
   A88        1.85729   0.00004   0.00017  -0.00040  -0.00018   1.85710
   A89        2.28322   0.00083  -0.00147   0.00102  -0.00012   2.28310
   A90        2.17094  -0.00063   0.00144  -0.00045   0.00072   2.17166
   A91        1.82897  -0.00021   0.00000  -0.00067  -0.00081   1.82816
   A92        1.91302   0.00034   0.00004   0.00197   0.00191   1.91493
   A93        2.24914  -0.00036   0.00038  -0.00126  -0.00085   2.24829
   A94        2.12099   0.00002  -0.00039  -0.00080  -0.00116   2.11983
   A95        1.89980  -0.00010  -0.00001  -0.00032  -0.00031   1.89949
   A96        2.19385  -0.00008   0.00016  -0.00025  -0.00015   2.19370
   A97        2.18937   0.00019  -0.00015   0.00082   0.00062   2.18999
   A98        1.90685   0.00100  -0.00031   0.00250   0.00222   1.90907
   A99        2.19570  -0.00052   0.00006  -0.00124  -0.00125   2.19445
   A100       2.18026  -0.00047   0.00028  -0.00089  -0.00069   2.17957
   A101       1.87585  -0.00102   0.00023  -0.00281  -0.00273   1.87312
   A102       2.22085  -0.00051  -0.00499  -0.00940  -0.01410   2.20675
   A103       2.18593   0.00151   0.00474   0.01156   0.01597   2.20190
   A104       1.72214   0.00079  -0.00222   0.00257   0.00032   1.72246
   A105       2.00841  -0.00045   0.00022  -0.00069  -0.00029   2.00813
   A106       2.31263  -0.00078  -0.00101  -0.01118  -0.01272   2.29991
   A107       2.13171   0.00278  -0.00023   0.00490   0.00248   2.13418
   A108       2.12894  -0.00359  -0.00015  -0.00848  -0.00778   2.12116
   A109       2.02212   0.00084   0.00035   0.00451   0.00571   2.02784
   A110       2.40485  -0.00207  -0.00013  -0.01221  -0.01698   2.38787
   A111       2.15675  -0.00116  -0.00406  -0.00685  -0.01171   2.14504
   A112       2.06144   0.00087   0.00232   0.00536   0.00793   2.06938
   A113       2.05863   0.00031   0.00043   0.00158   0.00232   2.06095
   A114       1.99728  -0.00208  -0.00404  -0.01860  -0.02242   1.97486
   A115       1.91608   0.00028   0.00199   0.00360   0.00527   1.92135
   A116       1.89190   0.00094   0.00150   0.00385   0.00542   1.89732
   A117       1.81324   0.00036   0.00120   0.01134   0.01264   1.82588
   A118       1.94313   0.00066  -0.00115  -0.00281  -0.00425   1.93888
   A119       1.89940  -0.00014   0.00073   0.00380   0.00451   1.90391
   A120       2.09798   0.00224   0.00286   0.01017   0.01181   2.10979
   A121       2.04150  -0.00043  -0.00028  -0.00343  -0.00324   2.03826
   A122       2.14231  -0.00180  -0.00178  -0.00654  -0.00784   2.13447
   A123       2.10808   0.00082   0.00265   0.00271   0.00541   2.11349
   A124       2.06815  -0.00029  -0.00006  -0.00080  -0.00088   2.06727
   A125       2.15419   0.00041  -0.00038   0.00121   0.00082   2.15500
   A126       2.05605  -0.00012   0.00115  -0.00060   0.00053   2.05659
   A127       1.92864  -0.00006   0.00045  -0.00030   0.00014   1.92878
   A128       1.89098  -0.00024  -0.00029  -0.00153  -0.00182   1.88916
   A129       1.92603  -0.00034   0.00157  -0.00104   0.00053   1.92655
   A130       1.91187   0.00003  -0.00011  -0.00046  -0.00057   1.91130
   A131       1.90741   0.00030  -0.00139   0.00162   0.00023   1.90764
   A132       1.89858   0.00032  -0.00023   0.00172   0.00149   1.90007
   A133       1.89925   0.00072   0.00286   0.00690   0.00976   1.90900
   A134       1.90455   0.00067  -0.00221   0.00008  -0.00215   1.90241
   A135       1.98434  -0.00138  -0.00037  -0.00709  -0.00748   1.97686
   A136       1.87924  -0.00062   0.00027  -0.00303  -0.00276   1.87648
   A137       1.88804   0.00055   0.00075   0.00488   0.00564   1.89367
   A138       1.90562   0.00008  -0.00120  -0.00155  -0.00278   1.90283
   A139       1.79266  -0.00014  -0.00689  -0.00113  -0.00880   1.78386
   A140       1.54082  -0.00029  -0.00216   0.00117  -0.00198   1.53884
   A141       1.68502  -0.00088   0.00124  -0.00851  -0.00629   1.67873
   A142       2.90154   0.00098   0.01119   0.01955   0.02984   2.93138
   A143       1.62297   0.00029   0.01172  -0.00048   0.01306   1.63603
   A144       1.64274   0.00001  -0.00291  -0.00457  -0.00725   1.63549
   A145       1.57579  -0.00024   0.00572   0.00735   0.01271   1.58851
   A146       1.50942  -0.00052   0.00259  -0.00417  -0.00187   1.50755
   A147       1.41003   0.00108   0.01424   0.02154   0.03515   1.44518
   A148       1.52867   0.00012  -0.00362   0.00203  -0.00193   1.52674
   A149       1.63327   0.00022  -0.01341  -0.01416  -0.02673   1.60654
   A150       1.51099   0.00043   0.00074  -0.00274  -0.00151   1.50948
   A151       1.36691   0.00033  -0.00972   0.00373  -0.00608   1.36084
   A152       3.07650   0.00213   0.01941   0.00394   0.02262   3.09913
   A153       3.41564   0.00015   0.00483  -0.00160   0.00426   3.41989
   A154       3.22584  -0.00117  -0.00092  -0.00735  -0.00827   3.21757
   A155       3.37238   0.00103   0.02807  -0.05178  -0.02346   3.34892
   A156       3.11835  -0.00003   0.00747   0.00229   0.01020   3.12855
   A157       3.23965  -0.00052   0.00197   0.00109   0.00293   3.24257
    D1        3.12327  -0.00005   0.00024  -0.00013   0.00013   3.12340
    D2        1.02199  -0.00004   0.00053  -0.00068  -0.00015   1.02184
    D3       -1.00798   0.00009   0.00011   0.00052   0.00072  -1.00726
    D4        1.03264  -0.00006   0.00024  -0.00016  -0.00007   1.03257
    D5       -1.06864  -0.00005   0.00053  -0.00072  -0.00035  -1.06899
    D6       -3.09861   0.00008   0.00011   0.00048   0.00053  -3.09808
    D7       -1.07108  -0.00004   0.00033   0.00000   0.00039  -1.07069
    D8        3.11082  -0.00004   0.00062  -0.00055   0.00011   3.11093
    D9        1.08085   0.00010   0.00020   0.00064   0.00099   1.08184
   D10       -1.96708   0.00021   0.00194   0.00050   0.00247  -1.96461
   D11        1.15270   0.00002   0.00019  -0.01584  -0.01553   1.13717
   D12        0.14767   0.00017   0.00173   0.00075   0.00249   0.15016
   D13       -3.01574  -0.00001  -0.00001  -0.01559  -0.01551  -3.03125
   D14        2.17091   0.00013   0.00215   0.00088   0.00296   2.17387
   D15       -0.99250  -0.00006   0.00040  -0.01547  -0.01504  -1.00754
   D16        3.11576  -0.00003  -0.00445   0.00337  -0.00082   3.11494
   D17       -0.02840  -0.00009  -0.00204  -0.00405  -0.00606  -0.03446
   D18       -0.00688   0.00013  -0.00293   0.01758   0.01483   0.00795
   D19        3.13215   0.00007  -0.00052   0.01016   0.00959  -3.14145
   D20       -3.12239   0.00007   0.00296   0.00387   0.00662  -3.11577
   D21        0.02093   0.00006   0.00091   0.00359   0.00441   0.02534
   D22        0.00246  -0.00006   0.00163  -0.00866  -0.00716  -0.00470
   D23       -3.13741  -0.00008  -0.00043  -0.00893  -0.00937   3.13641
   D24        0.00882  -0.00015   0.00317  -0.02014  -0.01714  -0.00832
   D25       -3.10953  -0.00004  -0.00426  -0.01583  -0.02037  -3.12990
   D26       -3.13040  -0.00009   0.00094  -0.01327  -0.01229   3.14049
   D27        0.03444   0.00002  -0.00649  -0.00896  -0.01552   0.01891
   D28        0.00303  -0.00003   0.00030  -0.00370  -0.00337  -0.00034
   D29       -3.13069  -0.00006  -0.00194   0.00031  -0.00151  -3.13220
   D30       -3.14030  -0.00001   0.00236  -0.00343  -0.00116  -3.14145
   D31        0.00918  -0.00004   0.00012   0.00058   0.00070   0.00988
   D32       -0.00716   0.00011  -0.00209   0.01439   0.01237   0.00521
   D33        3.11067   0.00002   0.00539   0.01000   0.01560   3.12628
   D34        3.12632   0.00014   0.00022   0.01027   0.01048   3.13680
   D35       -0.03903   0.00006   0.00770   0.00588   0.01371  -0.02532
   D36        1.75214  -0.00008   0.02053  -0.01658   0.00393   1.75607
   D37       -2.89324  -0.00014   0.01712  -0.02098  -0.00378  -2.89702
   D38        0.15030   0.00038   0.01516  -0.02208  -0.00671   0.14359
   D39       -2.24326  -0.00006   0.03833   0.02875   0.06809  -2.17518
   D40       -1.36621  -0.00005   0.01306  -0.01887  -0.00628  -1.37249
   D41       -1.36132   0.00004   0.01160  -0.01137   0.00006  -1.36126
   D42        0.27649  -0.00002   0.00819  -0.01577  -0.00765   0.26884
   D43       -2.96316   0.00050   0.00622  -0.01687  -0.01058  -2.97374
   D44        0.92646   0.00006   0.02940   0.03396   0.06422   0.99068
   D45        1.80351   0.00007   0.00413  -0.01366  -0.01014   1.79337
   D46        1.09557  -0.00006  -0.00002  -0.00612  -0.00624   1.08934
   D47       -3.07233  -0.00005   0.00023  -0.00489  -0.00471  -3.07703
   D48       -1.02309   0.00008   0.00038  -0.00322  -0.00296  -1.02605
   D49       -1.00722  -0.00007  -0.00023  -0.00585  -0.00602  -1.01323
   D50        1.10807  -0.00006   0.00002  -0.00462  -0.00449   1.10358
   D51       -3.12588   0.00007   0.00017  -0.00295  -0.00275  -3.12862
   D52       -3.09582  -0.00008  -0.00024  -0.00641  -0.00664  -3.10247
   D53       -0.98054  -0.00007   0.00001  -0.00518  -0.00512  -0.98566
   D54        1.06870   0.00006   0.00016  -0.00351  -0.00337   1.06533
   D55       -1.07172   0.00000  -0.00483   0.01246   0.00763  -1.06408
   D56        1.05629  -0.00007  -0.00454   0.00981   0.00529   1.06158
   D57        3.13852  -0.00006  -0.00460   0.01029   0.00570  -3.13897
   D58        3.08365   0.00010  -0.00516   0.01174   0.00654   3.09019
   D59       -1.07153   0.00002  -0.00487   0.00908   0.00420  -1.06733
   D60        1.01070   0.00004  -0.00493   0.00956   0.00461   1.01531
   D61        1.05773  -0.00005  -0.00513   0.01013   0.00501   1.06274
   D62       -3.09746  -0.00013  -0.00484   0.00748   0.00267  -3.09478
   D63       -1.01523  -0.00011  -0.00490   0.00796   0.00308  -1.01215
   D64       -1.00406   0.00009   0.00179   0.03218   0.03409  -0.96997
   D65        2.10739  -0.00033  -0.00220   0.00918   0.00701   2.11440
   D66        3.13126   0.00036   0.00117   0.03522   0.03645  -3.11548
   D67       -0.04048  -0.00006  -0.00282   0.01222   0.00938  -0.03110
   D68        1.07529   0.00041   0.00124   0.03566   0.03698   1.11227
   D69       -2.09645   0.00000  -0.00275   0.01267   0.00991  -2.08654
   D70       -3.03487   0.00008  -0.00042   0.01095   0.01075  -3.02411
   D71        0.07664  -0.00028  -0.00442  -0.01185  -0.01600   0.06064
   D72        0.01023  -0.00031  -0.01389   0.03061   0.01706   0.02729
   D73        2.29152  -0.00037  -0.02114   0.04181   0.02011   2.31163
   D74       -1.05643   0.00002  -0.00092  -0.00028  -0.00116  -1.05759
   D75        1.07684  -0.00001  -0.00056   0.00019  -0.00036   1.07648
   D76        3.10061  -0.00007  -0.00054   0.00025  -0.00028   3.10033
   D77        3.13717   0.00008  -0.00071   0.00095   0.00023   3.13739
   D78       -1.01275   0.00006  -0.00036   0.00142   0.00102  -1.01172
   D79        1.01103  -0.00001  -0.00033   0.00148   0.00111   1.01213
   D80        1.05262   0.00002  -0.00108  -0.00029  -0.00134   1.05128
   D81       -3.09729   0.00000  -0.00073   0.00018  -0.00055  -3.09784
   D82       -1.07352  -0.00006  -0.00070   0.00023  -0.00046  -1.07398
   D83       -0.09926   0.00040   0.01821   0.06952   0.08767  -0.01159
   D84        3.07231   0.00021   0.02012   0.06308   0.08314  -3.12773
   D85       -2.23004   0.00035   0.01799   0.06878   0.08675  -2.14328
   D86        0.94153   0.00017   0.01990   0.06234   0.08223   1.02376
   D87        2.02411   0.00040   0.01791   0.06849   0.08639   2.11051
   D88       -1.08750   0.00021   0.01983   0.06205   0.08187  -1.00564
   D89       -3.11826  -0.00006   0.00286  -0.00108   0.00174  -3.11653
   D90        0.08331  -0.00032   0.00175  -0.01315  -0.01145   0.07186
   D91       -0.00279   0.00011   0.00120   0.00457   0.00572   0.00293
   D92       -3.08441  -0.00015   0.00008  -0.00750  -0.00747  -3.09188
   D93        3.12099   0.00007  -0.00262   0.00092  -0.00163   3.11937
   D94       -0.03325   0.00005  -0.00213   0.00101  -0.00113  -0.03437
   D95        0.00217  -0.00007  -0.00115  -0.00393  -0.00501  -0.00284
   D96        3.13112  -0.00009  -0.00066  -0.00384  -0.00451   3.12660
   D97        0.00242  -0.00012  -0.00082  -0.00359  -0.00438  -0.00196
   D98       -3.02224  -0.00030  -0.01302  -0.02603  -0.03919  -3.06143
   D99        3.08930   0.00010   0.00023   0.00739   0.00766   3.09696
   D100       0.06464  -0.00008  -0.01196  -0.01505  -0.02715   0.03749
   D101      -0.00076   0.00000   0.00070   0.00186   0.00251   0.00175
   D102      -3.10266  -0.00012   0.00589  -0.00150   0.00429  -3.09837
   D103      -3.12970   0.00002   0.00021   0.00178   0.00202  -3.12768
   D104       0.05158  -0.00009   0.00541  -0.00157   0.00380   0.05538
   D105      -0.00099   0.00007   0.00007   0.00103   0.00110   0.00011
   D106       3.03027   0.00028   0.01249   0.02273   0.03492   3.06519
   D107       3.10079   0.00020  -0.00512   0.00455  -0.00048   3.10032
   D108      -0.15113   0.00040   0.00731   0.02626   0.03334  -0.11779
   D109       0.20337  -0.00032  -0.03265  -0.06113  -0.09464   0.10873
   D110      -1.35288  -0.00001  -0.02926  -0.06123  -0.09044  -1.44332
   D111       1.89241  -0.00128  -0.03023  -0.06823  -0.09857   1.79384
   D112      -2.75769  -0.00105  -0.04404  -0.08287  -0.12615  -2.88384
   D113      -2.80335  -0.00042  -0.04727  -0.08704  -0.13516  -2.93851
   D114       1.92359  -0.00011  -0.04388  -0.08714  -0.13097   1.79262
   D115      -1.11431  -0.00138  -0.04484  -0.09413  -0.13909  -1.25340
   D116       0.51877  -0.00115  -0.05865  -0.10878  -0.16667   0.35210
   D117      -1.06667   0.00003  -0.00035   0.00108   0.00085  -1.06582
   D118       3.09383  -0.00003   0.00022  -0.00050  -0.00022   3.09360
   D119       1.06712   0.00005  -0.00001   0.00044   0.00058   1.06771
   D120       1.04351   0.00001  -0.00036   0.00087   0.00043   1.04394
   D121      -1.07918  -0.00005   0.00021  -0.00071  -0.00064  -1.07982
   D122      -3.10588   0.00003  -0.00002   0.00023   0.00016  -3.10572
   D123       3.13495   0.00001  -0.00044   0.00086   0.00042   3.13536
   D124       1.01226  -0.00005   0.00013  -0.00072  -0.00066   1.01160
   D125      -1.01444   0.00002  -0.00010   0.00022   0.00015  -1.01429
   D126       0.24265  -0.00020  -0.00260  -0.01076  -0.01337   0.22928
   D127      -2.88609  -0.00010   0.00118   0.00096   0.00209  -2.88401
   D128       2.35949   0.00007  -0.00335  -0.00800  -0.01130   2.34819
   D129      -0.76925   0.00017   0.00043   0.00372   0.00415  -0.76510
   D130      -1.88430   0.00001  -0.00272  -0.00852  -0.01127  -1.89557
   D131       1.27014   0.00010   0.00106   0.00319   0.00419   1.27432
   D132      -3.10843  -0.00049   0.00525  -0.01607  -0.01090  -3.11933
   D133       0.04143  -0.00009   0.00155  -0.00344  -0.00187   0.03957
   D134       0.02220  -0.00058   0.00203  -0.02607  -0.02408  -0.00188
   D135      -3.11113  -0.00018  -0.00168  -0.01344  -0.01504  -3.12617
   D136       3.11656   0.00028  -0.00452   0.00865   0.00417   3.12073
   D137      -0.00623  -0.00004  -0.00440  -0.00523  -0.00959  -0.01582
   D138      -0.01498   0.00035  -0.00155   0.01781   0.01626   0.00128
   D139      -3.13777   0.00003  -0.00143   0.00393   0.00251  -3.13527
   D140      -0.02164   0.00062  -0.00180   0.02522   0.02344   0.00181
   D141       3.08530   0.00025  -0.00209   0.00536   0.00357   3.08886
   D142       3.11241   0.00026   0.00160   0.01368   0.01519   3.12759
   D143      -0.06385  -0.00011   0.00131  -0.00619  -0.00469  -0.06854
   D144       0.00211   0.00002   0.00050  -0.00283  -0.00233  -0.00021
   D145      -3.11116  -0.00042  -0.00059  -0.01669  -0.01724  -3.12840
   D146       3.12497   0.00033   0.00038   0.01099   0.01138   3.13635
   D147       0.01169  -0.00010  -0.00070  -0.00287  -0.00353   0.00816
   D148       0.01173  -0.00039   0.00078  -0.01346  -0.01268  -0.00096
   D149      -3.09608   0.00002   0.00129   0.00642   0.00788  -3.08821
   D150       3.12531   0.00004   0.00185   0.00024   0.00206   3.12737
   D151       0.01750   0.00045   0.00237   0.02012   0.02262   0.04012
   D152      -1.52472   0.00060  -0.00629   0.00771   0.00246  -1.52226
   D153       0.26641   0.00044  -0.01332   0.00673  -0.00637   0.26004
   D154       1.76315   0.00000  -0.00889   0.00507  -0.00439   1.75875
   D155       3.13415   0.00030  -0.01822   0.00830  -0.01077   3.12338
   D156       1.57639   0.00011  -0.00676  -0.01586  -0.02155   1.55483
   D157      -2.91567  -0.00005  -0.01378  -0.01685  -0.03038  -2.94605
   D158      -1.41893  -0.00049  -0.00936  -0.01851  -0.02841  -1.44734
   D159      -0.04792  -0.00019  -0.01869  -0.01527  -0.03479  -0.08271
   D160       1.76634  -0.00048  -0.01008  -0.00456  -0.01567   1.75067
   D161      -0.02839  -0.00028  -0.00384  -0.00404  -0.00806  -0.03645
   D162      -1.53801   0.00026  -0.00693  -0.00030  -0.00658  -1.54459
   D163      -2.90032  -0.00009   0.00175  -0.00489  -0.00232  -2.90264
   D164      -0.51806  -0.00019  -0.00463   0.00732   0.00176  -0.51630
   D165      -2.31279   0.00001   0.00161   0.00784   0.00937  -2.30343
   D166       2.46078   0.00055  -0.00148   0.01158   0.01084   2.47162
   D167       1.09847   0.00020   0.00720   0.00699   0.01510   1.11357
   D168       0.43743  -0.00004   0.06903   0.06752   0.13643   0.57386
   D169      -2.73648   0.00139   0.06780   0.10388   0.17142  -2.56506
   D170       0.09777   0.00174  -0.04406   0.02455  -0.01959   0.07818
   D171       3.11572   0.00205  -0.05819   0.02563  -0.03273   3.08300
   D172      -3.01336   0.00048  -0.04290  -0.00949  -0.05259  -3.06595
   D173       0.00459   0.00079  -0.05703  -0.00841  -0.06573  -0.06113
   D174      -1.23035  -0.00059  -0.00655  -0.01780  -0.02428  -1.25463
   D175       0.81576  -0.00055  -0.00585  -0.01749  -0.02328   0.79248
   D176       2.94748  -0.00090  -0.00928  -0.02428  -0.03347   2.91401
   D177       1.88083   0.00079  -0.00772   0.01644   0.00865   1.88948
   D178      -2.35625   0.00083  -0.00701   0.01675   0.00965  -2.34660
   D179      -0.22452   0.00048  -0.01045   0.00996  -0.00054  -0.22507
   D180       1.18192  -0.00094  -0.06950  -0.13743  -0.20757   0.97434
   D181      -2.78785  -0.00099  -0.05428  -0.09495  -0.14843  -2.93628
   D182       1.84151  -0.00100  -0.04972  -0.08938  -0.13877   1.70275
   D183      -1.21588  -0.00127  -0.04749  -0.08696  -0.13411  -1.34999
   D184       0.28075  -0.00085  -0.04484  -0.08647  -0.13033   0.15043
   D185      -1.42802   0.00056   0.01594  -0.03233  -0.01648  -1.44450
   D186       0.60246  -0.00009   0.01630  -0.02717  -0.01103   0.59143
   D187       2.67514   0.00045   0.01920  -0.01821   0.00080   2.67594
   D188       1.83703   0.00022   0.02995  -0.03365  -0.00378   1.83324
   D189      -2.41568  -0.00044   0.03031  -0.02849   0.00167  -2.41401
   D190      -0.34300   0.00011   0.03322  -0.01953   0.01350  -0.32950
   D191       1.03329  -0.00062   0.00003  -0.03047  -0.03130   1.00199
   D192      -2.16337  -0.00049   0.01276  -0.02674  -0.01436  -2.17773
   D193      -1.05572  -0.00007  -0.00102  -0.03230  -0.03377  -1.08950
   D194       2.03080   0.00006   0.01171  -0.02857  -0.01684   2.01397
   D195      -3.09719  -0.00042  -0.00200  -0.04182  -0.04420  -3.14139
   D196      -0.01066  -0.00029   0.01073  -0.03809  -0.02726  -0.03793
   D197       0.76762  -0.00005   0.00771   0.02955   0.03758   0.80521
   D198      -2.31561  -0.00025  -0.00587   0.02546   0.01950  -2.29611
   D199       0.05380  -0.00052  -0.00271  -0.01530  -0.01810   0.03570
   D200      -2.98031  -0.00047  -0.01029  -0.01308  -0.02344  -3.00375
   D201       3.13880  -0.00024   0.01060  -0.01090  -0.00022   3.13858
   D202       0.10470  -0.00020   0.00303  -0.00867  -0.00557   0.09913
   D203       2.08436  -0.00018  -0.00908  -0.00827  -0.01522   2.06914
   D204      -2.66027  -0.00048  -0.01188  -0.00697  -0.01791  -2.67819
   D205       0.40213   0.00070  -0.00970   0.00037  -0.00812   0.39401
   D206      -1.24499   0.00059   0.00341   0.01458   0.01849  -1.22650
   D207      -2.23655   0.00015   0.00801   0.01355   0.02157  -2.21498
   D208      -0.14188   0.00000   0.00797   0.01185   0.01983  -0.12206
   D209       1.93503   0.00004   0.00844   0.01240   0.02084   1.95587
   D210       1.01183   0.00020   0.00057   0.01577   0.01634   1.02817
   D211       3.10650   0.00005   0.00052   0.01408   0.01460   3.12110
   D212      -1.09977   0.00009   0.00099   0.01463   0.01561  -1.08416
         Item               Value     Threshold  Converged?
 Maximum Force            0.005092     0.000450     NO 
 RMS     Force            0.000661     0.000300     NO 
 Maximum Displacement     0.599606     0.001800     NO 
 RMS     Displacement     0.072528     0.001200     NO 
 Predicted change in Energy=-1.304592D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.234291    3.024540   -2.988063
      2          6           0        3.767690    1.564500   -3.224659
      3          6           0        2.408339    1.278337   -2.651200
      4          6           0        1.989618    0.468010   -1.605215
      5          7           0        1.238209    1.894214   -3.121614
      6          6           0        0.175441    1.444829   -2.369995
      7          7           0        0.599140    0.574910   -1.444315
      8          6           0        5.339635    1.248064    0.374189
      9          6           0        5.893664    0.335398    1.489819
     10          6           0        5.350658   -1.116739    1.424416
     11          6           0        3.839459   -1.143664    1.579965
     12          8           0        3.248629   -0.629134    2.571144
     13          8           0        3.159315   -1.697209    0.547933
     14          6           0       -0.127054    5.343601    2.175301
     15          6           0       -0.720487    4.393829    3.235659
     16          6           0       -0.861996    2.979323    2.740541
     17          6           0       -0.574779    2.377930    1.523362
     18          7           0       -1.395030    1.948256    3.531233
     19          6           0       -1.418449    0.788003    2.792266
     20          7           0       -0.926844    1.021595    1.572014
     21          6           0       -4.718139    3.612654   -1.363999
     22          6           0       -5.054448    2.262278   -2.036783
     23          6           0       -4.015040    1.216067   -1.738542
     24          6           0       -2.991067    1.197397   -0.806304
     25          7           0       -3.886781    0.002620   -2.434974
     26          6           0       -2.819544   -0.696409   -1.917108
     27          7           0       -2.263941    0.010672   -0.928501
     28          1           0        5.235810    3.179217   -3.406802
     29          1           0        4.273125    3.249786   -1.916384
     30          1           0        3.560398    3.749880   -3.464353
     31          1           0        4.482249    0.875902   -2.761360
     32          1           0        3.779085    1.347047   -4.303205
     33          1           0        2.587132   -0.174765   -0.978052
     34          1           0        1.187281    2.556773   -3.884444
     35          1           0       -0.844170    1.755160   -2.528472
     36          1           0        4.250280    1.354615    0.454985
     37          1           0        5.572905    0.839202   -0.619272
     38          1           0        5.783099    2.250137    0.440141
     39          1           0        6.990043    0.298731    1.426291
     40          1           0        5.637203    0.756794    2.470042
     41          1           0        5.623552   -1.598105    0.479701
     42          1           0        5.788688   -1.695735    2.248616
     43          1           0        0.876155    5.020543    1.872136
     44          1           0       -0.047066    6.359319    2.578169
     45          1           0       -0.761553    5.386478    1.280800
     46          1           0       -0.085878    4.408458    4.134160
     47          1           0       -1.706685    4.772589    3.545603
     48          1           0       -0.113354    2.807015    0.649396
     49          1           0       -1.701003    2.041809    4.491524
     50          1           0       -1.811590   -0.156509    3.130698
     51          1           0       -4.679408    3.513107   -0.272503
     52          1           0       -3.751784    3.998157   -1.711027
     53          1           0       -5.486191    4.356771   -1.602137
     54          1           0       -5.133804    2.408221   -3.124456
     55          1           0       -6.043611    1.922392   -1.695950
     56          1           0       -2.742639    1.933772   -0.063039
     57          1           0       -4.477983   -0.306744   -3.196064
     58          1           0       -2.471850   -1.656776   -2.258033
     59          8           0        0.837063   -1.200206    1.087716
     60          1           0        1.068774   -0.706166    1.906285
     61          1           0        2.062920   -1.553236    0.712326
     62          6           0       -2.688133   -3.074875    1.463916
     63          8           0       -2.298432   -1.874774    1.440526
     64          7           0       -1.853101   -4.121602    1.170287
     65          6           0       -0.418797   -3.947055    0.898686
     66          6           0       -0.124976   -3.539980   -0.548994
     67          8           0       -0.638302   -2.489587   -1.048491
     68          7           0        0.738147   -4.327006   -1.243198
     69          1           0       -0.016527   -3.121647    1.506514
     70          1           0        0.103783   -4.873094    1.161507
     71          1           0       -2.210607   -5.065080    1.256366
     72          1           0        1.114854   -5.150208   -0.786790
     73          6           0        1.254118   -3.984856   -2.578389
     74          1           0        1.081412   -4.809039   -3.279547
     75          1           0        0.731366   -3.092866   -2.928433
     76          1           0        2.328207   -3.769956   -2.529211
     77          6           0       -4.122045   -3.439107    1.819057
     78          1           0       -4.283566   -3.277524    2.892073
     79          1           0       -4.802425   -2.773741    1.279905
     80          1           0       -4.375994   -4.477869    1.581919
     81         29           0       -0.633557   -0.494262    0.109851
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0918778      0.0754118      0.0639057
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5159.4973334033 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33980 LenP2D=  123174.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.48D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999962    0.003794    0.006150   -0.004788 Ang=   0.99 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47403603     A.U. after   19 cycles
            NFock= 19  Conv=0.62D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7518,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33980 LenP2D=  123174.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000072544   -0.000132664   -0.000073012
      3        6          -0.000111955   -0.000320447    0.000784613
      4        6           0.000055305    0.000246568   -0.001103624
      5        7           0.000304305   -0.000140034   -0.000208062
      6        6           0.000162720    0.000251422   -0.000740386
      7        7          -0.000580487    0.001194070    0.002098844
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000219707    0.000040511    0.000369271
     10        6          -0.000014098    0.000452677    0.000072799
     11        6          -0.000977162   -0.003146632    0.002079610
     12        8          -0.000391853    0.001076496   -0.000890616
     13        8           0.001100181    0.000964516    0.000655625
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000160596    0.000137539    0.000108932
     16        6           0.000772750   -0.000276507   -0.000135496
     17        6          -0.001508506    0.000690876    0.000489071
     18        7           0.000313393   -0.000072496   -0.000593625
     19        6           0.001793386   -0.000834558    0.000998237
     20        7          -0.000230056    0.001806112   -0.001180413
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000201607   -0.000115295   -0.000185871
     23        6          -0.001413359   -0.000915118   -0.000486605
     24        6           0.000731970    0.000050102    0.001064627
     25        7           0.000293713    0.000553727    0.000073770
     26        6           0.000173584   -0.000949787    0.000286541
     27        7           0.001391840    0.000725710   -0.001039565
     28        1           0.000005827    0.000059758   -0.000044552
     29        1           0.000005797   -0.000001748    0.000022606
     30        1          -0.000068456    0.000087240   -0.000001556
     31        1           0.000142628   -0.000064926   -0.000085829
     32        1           0.000024467   -0.000006540   -0.000006104
     33        1           0.000368092    0.000006905   -0.000829206
     34        1           0.000012106    0.000051233   -0.000069312
     35        1          -0.000067499    0.000017174   -0.000010079
     36        1          -0.000128008   -0.000066873    0.000079634
     37        1          -0.000108702   -0.000018049    0.000184664
     38        1           0.000036165   -0.000100996   -0.000042789
     39        1           0.000051624    0.000017851    0.000032483
     40        1          -0.000069605   -0.000085058   -0.000078024
     41        1          -0.000014653    0.000031063   -0.000065127
     42        1          -0.000141087    0.000257095   -0.000294673
     43        1          -0.000077631   -0.000065507    0.000050571
     44        1          -0.000101891    0.000106166    0.000031492
     45        1          -0.000032292    0.000117208    0.000078132
     46        1          -0.000314605   -0.000078006   -0.000144196
     47        1          -0.000083534    0.000201263    0.000217772
     48        1           0.000319892   -0.000151977    0.000062205
     49        1           0.000109218   -0.000055765   -0.000005333
     50        1          -0.000631006    0.000386481   -0.000154795
     51        1           0.000000518    0.000046508   -0.000032407
     52        1           0.000021059   -0.000000355    0.000012290
     53        1           0.000037115   -0.000027217   -0.000030709
     54        1           0.000077541    0.000038330   -0.000000422
     55        1          -0.000015044    0.000104907    0.000069206
     56        1           0.000132390   -0.000048844   -0.000237592
     57        1           0.000106542    0.000041087    0.000062722
     58        1           0.000186070    0.000301939    0.000042045
     59        8          -0.003219421    0.001363915    0.002204006
     60        1           0.001498467    0.000158797   -0.000243844
     61        1           0.000161335    0.000487381   -0.002599441
     62        6           0.001818084   -0.000198396   -0.001700218
     63        8          -0.001279301   -0.000893761    0.003663153
     64        7          -0.001954471    0.001230399    0.000986324
     65        6          -0.001025074    0.000495092    0.001626026
     66        6          -0.000717551    0.000908541   -0.000945161
     67        8           0.000362958   -0.002375887    0.000031641
     68        7           0.000335173   -0.000279481    0.000292842
     69        1           0.001140816    0.000247850   -0.001281574
     70        1           0.000179778    0.000160754    0.000513102
     71        1           0.000813852   -0.000649941   -0.001987614
     72        1          -0.000666689   -0.000138426    0.000163840
     73        6          -0.000451057    0.000115799   -0.000187153
     74        1           0.000258259   -0.000009467   -0.000038381
     75        1          -0.000038295    0.000034084    0.000032845
     76        1           0.000238420    0.000111532    0.000265855
     77        6          -0.000085892    0.000464742    0.001044859
     78        1           0.000056458   -0.000138676   -0.000128661
     79        1           0.000051667   -0.000257083   -0.000035104
     80        1          -0.000262748    0.000059446    0.000053628
     81       29           0.001277042   -0.003131266   -0.002640156
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003663153 RMS     0.000789740

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002631344 RMS     0.000414375
 Search for a local minimum.
 Step number   9 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    9
 DE= -1.58D-03 DEPred=-1.30D-03 R= 1.21D+00
 TightC=F SS=  1.41D+00  RLast= 6.32D-01 DXNew= 3.4241D+00 1.8953D+00
 Trust test= 1.21D+00 RLast= 6.32D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00223   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00265   0.00329   0.00495   0.00534   0.00656
     Eigenvalues ---    0.00698   0.00709   0.00758   0.00841   0.00964
     Eigenvalues ---    0.01004   0.01116   0.01200   0.01305   0.01360
     Eigenvalues ---    0.01374   0.01382   0.01456   0.01587   0.01639
     Eigenvalues ---    0.01654   0.01657   0.01767   0.01826   0.01829
     Eigenvalues ---    0.01832   0.01918   0.01937   0.01948   0.02021
     Eigenvalues ---    0.02044   0.02087   0.02127   0.02163   0.02218
     Eigenvalues ---    0.02270   0.02292   0.02308   0.02340   0.02913
     Eigenvalues ---    0.03165   0.03229   0.03363   0.03639   0.03729
     Eigenvalues ---    0.04018   0.04069   0.04341   0.04426   0.04762
     Eigenvalues ---    0.05116   0.05356   0.05374   0.05385   0.05387
     Eigenvalues ---    0.05389   0.05407   0.05422   0.05494   0.05501
     Eigenvalues ---    0.05520   0.05523   0.05649   0.05793   0.06095
     Eigenvalues ---    0.06804   0.06917   0.07298   0.07327   0.07435
     Eigenvalues ---    0.07592   0.07721   0.08365   0.08410   0.09101
     Eigenvalues ---    0.09243   0.09399   0.09478   0.09579   0.09733
     Eigenvalues ---    0.10127   0.10246   0.11782   0.12116   0.12407
     Eigenvalues ---    0.12460   0.12662   0.12841   0.12924   0.13096
     Eigenvalues ---    0.13570   0.14084   0.14926   0.15544   0.15851
     Eigenvalues ---    0.15902   0.15962   0.15977   0.15985   0.15996
     Eigenvalues ---    0.15997   0.15998   0.15999   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16007
     Eigenvalues ---    0.16039   0.16101   0.16224   0.16839   0.17269
     Eigenvalues ---    0.17949   0.18429   0.18782   0.19906   0.21568
     Eigenvalues ---    0.21802   0.21874   0.22080   0.22245   0.22523
     Eigenvalues ---    0.22829   0.22839   0.22981   0.23486   0.23530
     Eigenvalues ---    0.23724   0.24376   0.24744   0.24936   0.24951
     Eigenvalues ---    0.25067   0.25277   0.25495   0.26152   0.27208
     Eigenvalues ---    0.27492   0.28048   0.28064   0.28209   0.28523
     Eigenvalues ---    0.30014   0.30316   0.30992   0.31420   0.31475
     Eigenvalues ---    0.31764   0.33603   0.33653   0.33656   0.33661
     Eigenvalues ---    0.33662   0.33813   0.33837   0.33861   0.33884
     Eigenvalues ---    0.33906   0.33970   0.33977   0.33995   0.34031
     Eigenvalues ---    0.34048   0.34053   0.34085   0.34099   0.34102
     Eigenvalues ---    0.34163   0.34166   0.34169   0.34179   0.34180
     Eigenvalues ---    0.34212   0.34216   0.34243   0.34250   0.34638
     Eigenvalues ---    0.34698   0.35235   0.36005   0.36095   0.36286
     Eigenvalues ---    0.36336   0.36350   0.36383   0.36509   0.39234
     Eigenvalues ---    0.39546   0.40008   0.42375   0.42480   0.42676
     Eigenvalues ---    0.45156   0.45185   0.45340   0.45517   0.45587
     Eigenvalues ---    0.45591   0.45667   0.45682   0.46599   0.48546
     Eigenvalues ---    0.49157   0.49290   0.51298   0.53418   0.54825
     Eigenvalues ---    0.54920   0.55073   0.55501   0.71405   0.78693
     Eigenvalues ---    0.794961000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6
 RFO step:  Lambda=-3.27515344D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.11757    0.58304   -1.16820    0.46759
 Iteration  1 RMS(Cart)=  0.08220909 RMS(Int)=  0.00243894
 Iteration  2 RMS(Cart)=  0.00571875 RMS(Int)=  0.00048835
 Iteration  3 RMS(Cart)=  0.00005904 RMS(Int)=  0.00048829
 New curvilinear step failed, DQL= 8.32D-06 SP=-3.88D-04.
 ITry= 1 IFail=1 DXMaxC= 5.08D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07749616 RMS(Int)=  0.00214687
 Iteration  2 RMS(Cart)=  0.00500941 RMS(Int)=  0.00043695
 Iteration  3 RMS(Cart)=  0.00004507 RMS(Int)=  0.00043691
 New curvilinear step failed, DQL= 7.90D-06 SP=-2.02D-04.
 ITry= 2 IFail=1 DXMaxC= 4.74D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07288804 RMS(Int)=  0.00187301
 Iteration  2 RMS(Cart)=  0.00434832 RMS(Int)=  0.00039148
 Iteration  3 RMS(Cart)=  0.00003333 RMS(Int)=  0.00039145
 New curvilinear step failed, DQL= 6.42D-06 SP=-1.80D-04.
 ITry= 3 IFail=1 DXMaxC= 4.40D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06840515 RMS(Int)=  0.00162683
 Iteration  2 RMS(Cart)=  0.00374514 RMS(Int)=  0.00035204
 Iteration  3 RMS(Cart)=  0.00002427 RMS(Int)=  0.00035202
 Iteration  4 RMS(Cart)=  0.00000178 RMS(Int)=  0.00035202
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00035202
 ITry= 4 IFail=0 DXMaxC= 4.06D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62597   0.00048   0.00000   0.00000   0.00000  -8.62597
    Y1       -5.90251   0.00006   0.00000   0.00000   0.00000  -5.90251
    Z1       -4.88164  -0.00041   0.00000   0.00000   0.00000  -4.88164
    X8      -10.12299  -0.00026   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184  -0.00027   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32694   0.00045   0.00000   0.00000   0.00000   0.32694
   X14       -1.25142  -0.00016   0.00000   0.00000   0.00000  -1.25142
   Y14       -8.93547   0.00060   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00023   0.00000   0.00000   0.00000   6.01582
   X21        7.85809   0.00001   0.00000   0.00000   0.00000   7.85809
   Y21       -8.93912  -0.00024   0.00000   0.00000   0.00000  -8.93912
   Z21       -0.89221   0.00009   0.00000   0.00000   0.00000  -0.89221
    R1        2.93085   0.00033   0.00071   0.00263   0.00239   2.93323
    R2        2.07208   0.00001  -0.00006  -0.00008  -0.00031   2.07177
    R3        2.07073   0.00002   0.00001   0.00006   0.00013   2.07086
    R4        2.07621  -0.00011  -0.00001  -0.00025   0.00001   2.07622
    R5        2.83999   0.00021   0.00039   0.00229   0.00217   2.84216
    R6        2.06958  -0.00015   0.00002  -0.00005  -0.00002   2.06956
    R7        2.07928   0.00001  -0.00001  -0.00010  -0.00008   2.07920
    R8        2.62260  -0.00023   0.00028   0.00110   0.00090   2.62350
    R9        2.65222   0.00014  -0.00015   0.00022   0.00016   2.65238
   R10        2.65286  -0.00009   0.00017   0.00062   0.00058   2.65344
   R11        2.03838  -0.00048  -0.00003  -0.00053  -0.00041   2.03797
   R12        2.60231   0.00008  -0.00006  -0.00001   0.00019   2.60250
   R13        1.91179   0.00000  -0.00001   0.00007   0.00004   1.91183
   R14        2.53052   0.00042  -0.00016   0.00039   0.00013   2.53064
   R15        2.03620  -0.00007  -0.00005   0.00037   0.00020   2.03640
   R16        4.25843  -0.00063  -0.00181  -0.01380  -0.01138   4.24705
   R17        2.91810   0.00007  -0.00063  -0.00098  -0.00113   2.91697
   R18        2.07403  -0.00010   0.00003   0.00001   0.00003   2.07406
   R19        2.07745  -0.00017   0.00012   0.00002   0.00015   2.07760
   R20        2.07454   0.00005   0.00007   0.00034   0.00019   2.07472
   R21        2.93233  -0.00015  -0.00047  -0.00289  -0.00237   2.92996
   R22        2.07649  -0.00005  -0.00010  -0.00012  -0.00018   2.07631
   R23        2.07370  -0.00007  -0.00002  -0.00028  -0.00022   2.07348
   R24        2.87129   0.00003   0.00055  -0.00128  -0.00033   2.87096
   R25        2.06894   0.00007   0.00003  -0.00003   0.00001   2.06895
   R26        2.07562   0.00007  -0.00007   0.00063   0.00037   2.07598
   R27        2.38754  -0.00122  -0.00013  -0.00166  -0.00130   2.38624
   R28        2.55923   0.00168  -0.00003   0.00259   0.00182   2.56106
   R29        2.11264  -0.00029  -0.00254  -0.00517  -0.00617   2.10646
   R30        2.91446   0.00037   0.00052   0.00184   0.00157   2.91604
   R31        2.07242   0.00002   0.00004   0.00026   0.00031   2.07273
   R32        2.07042  -0.00004  -0.00009  -0.00026  -0.00022   2.07021
   R33        2.07402  -0.00012   0.00003  -0.00049  -0.00033   2.07369
   R34        2.84465   0.00036   0.00032   0.00165   0.00141   2.84606
   R35        2.07891   0.00005   0.00013   0.00025   0.00030   2.07921
   R36        2.08051  -0.00006  -0.00004  -0.00024  -0.00021   2.08030
   R37        2.62236  -0.00007  -0.00060   0.00037  -0.00023   2.62213
   R38        2.65399   0.00010   0.00030  -0.00045  -0.00012   2.65387
   R39        2.64964   0.00025   0.00065  -0.00054   0.00032   2.64995
   R40        2.03604  -0.00012  -0.00003  -0.00098  -0.00071   2.03533
   R41        2.59987  -0.00019  -0.00016   0.00021  -0.00014   2.59974
   R42        1.91276   0.00002  -0.00006   0.00023   0.00011   1.91287
   R43        2.52493   0.00068   0.00073   0.00184   0.00204   2.52697
   R44        2.03635   0.00000   0.00025  -0.00014   0.00016   2.03650
   R45        4.01840  -0.00103   0.00002  -0.02035  -0.01423   4.00417
   R46        2.92099  -0.00028   0.00003  -0.00121  -0.00067   2.92032
   R47        2.07248  -0.00001   0.00002  -0.00009  -0.00008   2.07240
   R48        2.07258  -0.00002   0.00006   0.00000   0.00015   2.07273
   R49        2.07037   0.00004  -0.00006   0.00015  -0.00008   2.07029
   R50        2.84332  -0.00029  -0.00020  -0.00094  -0.00073   2.84259
   R51        2.07924  -0.00001   0.00005  -0.00004   0.00002   2.07926
   R52        2.07881   0.00003  -0.00011   0.00012  -0.00003   2.07879
   R53        2.61707  -0.00020  -0.00019  -0.00033  -0.00039   2.61668
   R54        2.65499   0.00004  -0.00019  -0.00051  -0.00054   2.65446
   R55        2.64019   0.00045   0.00049   0.00098   0.00128   2.64147
   R56        2.03214  -0.00022  -0.00062  -0.00124  -0.00148   2.03066
   R57        2.60194  -0.00039  -0.00032  -0.00084  -0.00088   2.60107
   R58        1.91272   0.00002   0.00001   0.00012   0.00009   1.91281
   R59        2.52546  -0.00020   0.00001  -0.00096  -0.00066   2.52480
   R60        2.03479   0.00019   0.00002   0.00073   0.00053   2.03533
   R61        3.77533   0.00133   0.00281   0.00336   0.00526   3.78059
   R62        1.85907  -0.00074  -0.00060  -0.00169  -0.00178   1.85729
   R63        2.51289   0.00046   0.00155   0.00426   0.00452   2.51742
   R64        3.59411   0.00263   0.00422   0.01648   0.01570   3.60981
   R65        2.38484   0.00165  -0.00033   0.00157   0.00090   2.38574
   R66        2.59047   0.00166   0.00320   0.00340   0.00703   2.59749
   R67        2.87518  -0.00002   0.00058   0.00079   0.00113   2.87631
   R68        4.79868   0.00051   0.01101   0.00911   0.01633   4.81502
   R69        2.77826  -0.00036   0.00091   0.00281   0.00423   2.78249
   R70        1.91355   0.00013  -0.00002   0.00037   0.00024   1.91379
   R71        2.89555   0.00083  -0.00035   0.00074   0.00119   2.89674
   R72        2.08091  -0.00159   0.00172  -0.00535  -0.00203   2.07888
   R73        2.06984   0.00009  -0.00093   0.00029  -0.00073   2.06912
   R74        2.40250   0.00138   0.00012   0.00069  -0.00001   2.40249
   R75        2.56774  -0.00027   0.00049  -0.00214  -0.00101   2.56673
   R76        4.35995  -0.00130   0.00714  -0.01069  -0.00133   4.35862
   R77        1.91589   0.00006   0.00015   0.00018   0.00028   1.91617
   R78        2.78119  -0.00016  -0.00054  -0.00109  -0.00130   2.77989
   R79        2.07072   0.00010   0.00003   0.00058   0.00044   2.07116
   R80        2.06270  -0.00005  -0.00017   0.00000  -0.00017   2.06253
   R81        2.07205  -0.00023   0.00015  -0.00072  -0.00035   2.07169
   R82        2.07316  -0.00013   0.00032  -0.00120  -0.00052   2.07264
   R83        2.06691   0.00024   0.00023   0.00206   0.00167   2.06857
   R84        2.06988  -0.00008  -0.00029  -0.00060  -0.00071   2.06916
    A1        1.92765  -0.00012   0.00012  -0.00086  -0.00032   1.92733
    A2        1.93196   0.00002  -0.00002  -0.00033  -0.00024   1.93172
    A3        1.95070   0.00002  -0.00010  -0.00008  -0.00022   1.95048
    A4        1.88822   0.00004   0.00002   0.00042   0.00040   1.88862
    A5        1.87712   0.00003   0.00000   0.00026   0.00018   1.87729
    A6        1.88599   0.00000  -0.00003   0.00066   0.00025   1.88625
    A7        1.97487   0.00063   0.00045   0.00413   0.00390   1.97877
    A8        1.90824  -0.00035   0.00009  -0.00183  -0.00141   1.90683
    A9        1.90971   0.00007  -0.00028  -0.00073  -0.00093   1.90878
   A10        1.88495  -0.00024   0.00004  -0.00172  -0.00131   1.88365
   A11        1.92385  -0.00022  -0.00004   0.00022  -0.00004   1.92381
   A12        1.85840   0.00007  -0.00031  -0.00035  -0.00049   1.85790
   A13        2.30726  -0.00065   0.00097   0.00040   0.00093   2.30819
   A14        2.14440   0.00066  -0.00056  -0.00006  -0.00019   2.14421
   A15        1.83101  -0.00001  -0.00047  -0.00017  -0.00072   1.83030
   A16        1.91852   0.00039   0.00038   0.00096   0.00123   1.91975
   A17        2.23829  -0.00025  -0.00003  -0.00023  -0.00028   2.23801
   A18        2.12634  -0.00014  -0.00034  -0.00069  -0.00092   2.12542
   A19        1.89367  -0.00018   0.00027  -0.00080  -0.00026   1.89341
   A20        2.19209   0.00008  -0.00035   0.00000  -0.00038   2.19171
   A21        2.19743   0.00010   0.00009   0.00080   0.00062   2.19805
   A22        1.92315   0.00022   0.00018   0.00194   0.00142   1.92457
   A23        2.16039  -0.00013   0.00023  -0.00022   0.00012   2.16051
   A24        2.19960  -0.00009  -0.00037  -0.00165  -0.00149   2.19810
   A25        1.85838  -0.00041  -0.00040  -0.00179  -0.00166   1.85672
   A26        2.19535   0.00080   0.00057   0.00704   0.00486   2.20022
   A27        2.22926  -0.00039  -0.00030  -0.00520  -0.00313   2.22613
   A28        1.93939   0.00002  -0.00031  -0.00057  -0.00077   1.93861
   A29        1.93579  -0.00009   0.00053   0.00023   0.00062   1.93641
   A30        1.92960   0.00013  -0.00001   0.00135   0.00094   1.93055
   A31        1.88940   0.00009   0.00027   0.00053   0.00063   1.89003
   A32        1.88379  -0.00011  -0.00027  -0.00079  -0.00075   1.88304
   A33        1.88395  -0.00005  -0.00022  -0.00079  -0.00070   1.88325
   A34        1.97915  -0.00051  -0.00152  -0.00822  -0.00705   1.97209
   A35        1.91339   0.00011   0.00029   0.00329   0.00253   1.91593
   A36        1.91191   0.00015   0.00025  -0.00008   0.00010   1.91201
   A37        1.89177   0.00012   0.00044   0.00264   0.00224   1.89401
   A38        1.89150   0.00024  -0.00018   0.00177   0.00099   1.89248
   A39        1.87302  -0.00009   0.00084   0.00108   0.00163   1.87465
   A40        1.93940  -0.00053  -0.00032  -0.00793  -0.00586   1.93354
   A41        1.93970   0.00006  -0.00089  -0.00144  -0.00190   1.93781
   A42        1.89877   0.00031   0.00095   0.00732   0.00605   1.90482
   A43        1.90546   0.00018  -0.00043  -0.00298  -0.00254   1.90292
   A44        1.88650   0.00019   0.00059   0.00662   0.00523   1.89173
   A45        1.89265  -0.00020   0.00015  -0.00117  -0.00066   1.89199
   A46        2.13910   0.00029   0.00085   0.00360   0.00266   2.14177
   A47        2.01388  -0.00053  -0.00033  -0.00185  -0.00222   2.01166
   A48        2.12873   0.00027  -0.00087   0.00370   0.00102   2.12975
   A49        1.90481   0.00124  -0.00026   0.00312   0.00177   1.90657
   A50        1.93975   0.00008  -0.00052   0.00036  -0.00024   1.93950
   A51        1.92431  -0.00005   0.00017  -0.00084  -0.00037   1.92394
   A52        1.94117  -0.00008   0.00023  -0.00059  -0.00010   1.94107
   A53        1.88384  -0.00008  -0.00006  -0.00163  -0.00130   1.88255
   A54        1.89131   0.00002  -0.00004   0.00072   0.00041   1.89172
   A55        1.88145   0.00011   0.00024   0.00203   0.00163   1.88308
   A56        1.97003   0.00043   0.00043   0.00243   0.00209   1.97212
   A57        1.90856  -0.00019   0.00031  -0.00094  -0.00029   1.90827
   A58        1.90325  -0.00010  -0.00033  -0.00090  -0.00099   1.90226
   A59        1.91278  -0.00009  -0.00018   0.00064   0.00028   1.91306
   A60        1.90886  -0.00014   0.00020  -0.00091  -0.00043   1.90843
   A61        1.85691   0.00006  -0.00049  -0.00050  -0.00084   1.85606
   A62        2.31348   0.00000  -0.00061  -0.00035  -0.00075   2.31273
   A63        2.14167   0.00009   0.00094   0.00112   0.00157   2.14323
   A64        1.82783  -0.00009  -0.00032  -0.00061  -0.00070   1.82713
   A65        1.91433   0.00019   0.00023   0.00211   0.00163   1.91596
   A66        2.24918  -0.00017  -0.00079   0.00035  -0.00058   2.24860
   A67        2.11873  -0.00001   0.00087  -0.00202  -0.00057   2.11816
   A68        1.89990   0.00023   0.00076  -0.00042   0.00043   1.90033
   A69        2.19076  -0.00012  -0.00043  -0.00049  -0.00075   2.19001
   A70        2.19245  -0.00011  -0.00033   0.00087   0.00030   2.19275
   A71        1.91435  -0.00008  -0.00070   0.00146   0.00043   1.91478
   A72        2.18549   0.00036   0.00100   0.00479   0.00436   2.18984
   A73        2.18254  -0.00028  -0.00044  -0.00582  -0.00451   2.17803
   A74        1.86836  -0.00025   0.00003  -0.00254  -0.00181   1.86655
   A75        2.25375  -0.00027   0.00208   0.00279   0.00429   2.25804
   A76        2.15807   0.00053  -0.00148   0.00191  -0.00065   2.15741
   A77        1.94075  -0.00007   0.00012  -0.00027  -0.00010   1.94065
   A78        1.94020   0.00003  -0.00019   0.00016  -0.00017   1.94002
   A79        1.92434  -0.00003   0.00011  -0.00015   0.00003   1.92437
   A80        1.89199   0.00002  -0.00006  -0.00021  -0.00024   1.89175
   A81        1.87836   0.00005   0.00002   0.00032   0.00035   1.87871
   A82        1.88618   0.00001   0.00000   0.00017   0.00015   1.88633
   A83        1.95075  -0.00012  -0.00056  -0.00213  -0.00179   1.94897
   A84        1.90718   0.00008   0.00081   0.00280   0.00274   1.90993
   A85        1.90785   0.00005  -0.00066  -0.00167  -0.00197   1.90588
   A86        1.91559   0.00007   0.00039   0.00095   0.00099   1.91658
   A87        1.92295  -0.00006  -0.00021  -0.00002  -0.00031   1.92264
   A88        1.85710  -0.00001   0.00028   0.00021   0.00046   1.85756
   A89        2.28310   0.00018  -0.00026   0.00011  -0.00005   2.28306
   A90        2.17166  -0.00035   0.00017  -0.00051  -0.00023   2.17143
   A91        1.82816   0.00018   0.00001   0.00052   0.00034   1.82850
   A92        1.91493  -0.00022   0.00026   0.00017   0.00045   1.91538
   A93        2.24829  -0.00004  -0.00051   0.00013  -0.00046   2.24784
   A94        2.11983   0.00027   0.00029  -0.00021   0.00010   2.11993
   A95        1.89949  -0.00009  -0.00020  -0.00116  -0.00096   1.89853
   A96        2.19370   0.00002   0.00000   0.00012   0.00005   2.19374
   A97        2.18999   0.00007   0.00022   0.00106   0.00092   2.19091
   A98        1.90907   0.00022   0.00063   0.00207   0.00210   1.91117
   A99        2.19445  -0.00014  -0.00064  -0.00073  -0.00121   2.19324
   A100       2.17957  -0.00008   0.00011  -0.00120  -0.00080   2.17877
   A101       1.87312  -0.00008  -0.00077  -0.00161  -0.00193   1.87119
   A102       2.20675  -0.00036  -0.00309  -0.01096  -0.01087   2.19589
   A103       2.20190   0.00044   0.00374   0.01138   0.01165   2.21355
   A104       1.72246   0.00083  -0.00052   0.00654   0.00416   1.72663
   A105       2.00813  -0.00100   0.00052  -0.00411  -0.00212   2.00601
   A106       2.29991   0.00021  -0.00165  -0.00220  -0.00358   2.29633
   A107       2.13418   0.00034   0.00181  -0.00686  -0.00302   2.13116
   A108       2.12116  -0.00034  -0.00341   0.00040  -0.00308   2.11808
   A109       2.02784   0.00000   0.00151   0.00643   0.00605   2.03388
   A110       2.38787  -0.00171  -0.00729  -0.02965  -0.02967   2.35820
   A111       2.14504   0.00004  -0.00529  -0.00500  -0.00765   2.13739
   A112       2.06938  -0.00029   0.00356   0.00259   0.00470   2.07408
   A113       2.06095   0.00028   0.00038   0.00563   0.00393   2.06488
   A114       1.97486  -0.00010  -0.00498  -0.01812  -0.01785   1.95701
   A115       1.92135  -0.00052   0.00040  -0.00126  -0.00067   1.92068
   A116       1.89732   0.00011   0.00151   0.00528   0.00546   1.90279
   A117       1.82588   0.00032   0.00655   0.00043   0.00756   1.83344
   A118       1.93888   0.00003  -0.00303   0.00596   0.00045   1.93933
   A119       1.90391   0.00015  -0.00021   0.00828   0.00556   1.90947
   A120       2.10979   0.00040   0.00766  -0.00407   0.00395   2.11374
   A121       2.03826  -0.00066  -0.00336   0.00166  -0.00192   2.03634
   A122       2.13447   0.00026  -0.00340   0.00184  -0.00185   2.13262
   A123       2.11349  -0.00081   0.00563  -0.01375  -0.00400   2.10949
   A124       2.06727  -0.00002  -0.00003  -0.00133  -0.00094   2.06633
   A125       2.15500   0.00040   0.00070   0.00167   0.00189   2.15689
   A126       2.05659  -0.00039  -0.00041  -0.00191  -0.00173   2.05485
   A127       1.92878  -0.00006  -0.00074   0.00103  -0.00001   1.92877
   A128       1.88916   0.00004  -0.00062  -0.00039  -0.00090   1.88826
   A129       1.92655  -0.00040   0.00097  -0.00415  -0.00194   1.92462
   A130       1.91130   0.00000  -0.00011  -0.00063  -0.00055   1.91075
   A131       1.90764   0.00029  -0.00019   0.00286   0.00182   1.90946
   A132       1.90007   0.00013   0.00070   0.00126   0.00158   1.90165
   A133       1.90900   0.00013   0.00469   0.00198   0.00609   1.91509
   A134       1.90241  -0.00006  -0.00187   0.00106  -0.00116   1.90125
   A135       1.97686  -0.00030  -0.00297  -0.00454  -0.00617   1.97069
   A136       1.87648  -0.00006  -0.00104  -0.00170  -0.00223   1.87425
   A137       1.89367   0.00008   0.00208   0.00288   0.00412   1.89779
   A138       1.90283   0.00022  -0.00075   0.00041  -0.00052   1.90231
   A139       1.78386   0.00044  -0.00349   0.00012  -0.00367   1.78019
   A140       1.53884   0.00021  -0.00105   0.00739   0.00361   1.54244
   A141       1.67873  -0.00010  -0.00048   0.00293   0.00209   1.68082
   A142       2.93138   0.00101   0.00750   0.02276   0.02330   2.95468
   A143       1.63603  -0.00057   0.00187  -0.00343   0.00076   1.63680
   A144       1.63549   0.00012  -0.00257   0.00004  -0.00246   1.63303
   A145       1.58851  -0.00035   0.00493   0.00862   0.01073   1.59923
   A146       1.50755  -0.00117  -0.00026  -0.00994  -0.00728   1.50027
   A147       1.44518   0.00051   0.00882   0.01570   0.01987   1.46505
   A148       1.52674   0.00006  -0.00064  -0.00213  -0.00286   1.52388
   A149       1.60654  -0.00053  -0.00730  -0.02677  -0.02594   1.58060
   A150       1.50948   0.00015  -0.00106  -0.00940  -0.00688   1.50260
   A151       1.36084   0.00130   0.00119   0.01197   0.00842   1.36925
   A152       3.09913   0.00033   0.03300  -0.00236   0.03085   3.12997
   A153       3.41989  -0.00013  -0.00162  -0.00330  -0.00290   3.41699
   A154       3.21757   0.00011  -0.00153   0.01032   0.00569   3.22326
   A155       3.34892   0.00178   0.04346   0.01945   0.05717   3.40609
   A156       3.12855  -0.00026   0.00368  -0.00011   0.00433   3.13289
   A157       3.24257  -0.00017   0.00178   0.01117   0.00938   3.25195
    D1        3.12340  -0.00012   0.00044  -0.00435  -0.00258   3.12082
    D2        1.02184   0.00002   0.00002  -0.00359  -0.00250   1.01934
    D3       -1.00726   0.00010   0.00049  -0.00171  -0.00058  -1.00784
    D4        1.03257  -0.00011   0.00034  -0.00410  -0.00271   1.02986
    D5       -1.06899   0.00002  -0.00008  -0.00334  -0.00263  -1.07162
    D6       -3.09808   0.00010   0.00039  -0.00146  -0.00071  -3.09880
    D7       -1.07069  -0.00014   0.00045  -0.00466  -0.00272  -1.07341
    D8        3.11093  -0.00001   0.00003  -0.00390  -0.00263   3.10830
    D9        1.08184   0.00007   0.00051  -0.00202  -0.00072   1.08112
   D10       -1.96461   0.00034   0.00403   0.00261   0.00590  -1.95871
   D11        1.13717   0.00057   0.00010   0.00930   0.00676   1.14393
   D12        0.15016   0.00014   0.00447   0.00173   0.00570   0.15586
   D13       -3.03125   0.00037   0.00054   0.00842   0.00655  -3.02469
   D14        2.17387  -0.00003   0.00411   0.00045   0.00435   2.17821
   D15       -1.00754   0.00020   0.00018   0.00714   0.00520  -1.00234
   D16        3.11494  -0.00034  -0.00698  -0.00836  -0.01257   3.10237
   D17       -0.03446  -0.00009  -0.00288  -0.00279  -0.00482  -0.03928
   D18        0.00795  -0.00056  -0.00355  -0.01418  -0.01331  -0.00536
   D19       -3.14145  -0.00031   0.00054  -0.00861  -0.00557   3.13617
   D20       -3.11577   0.00002   0.00483   0.00315   0.00682  -3.10895
   D21        0.02534   0.00005   0.00215   0.00074   0.00256   0.02790
   D22       -0.00470   0.00017   0.00182   0.00829   0.00751   0.00281
   D23        3.13641   0.00020  -0.00086   0.00588   0.00325   3.13966
   D24       -0.00832   0.00074   0.00399   0.01492   0.01428   0.00596
   D25       -3.12990   0.00061   0.00172   0.01228   0.00992  -3.11998
   D26        3.14049   0.00051   0.00020   0.00977   0.00712  -3.13557
   D27        0.01891   0.00038  -0.00207   0.00713   0.00276   0.02168
   D28       -0.00034   0.00029   0.00062   0.00075   0.00117   0.00083
   D29       -3.13220  -0.00012  -0.00348  -0.00696  -0.00830  -3.14049
   D30       -3.14145   0.00026   0.00331   0.00317   0.00545  -3.13600
   D31        0.00988  -0.00015  -0.00079  -0.00454  -0.00401   0.00586
   D32        0.00521  -0.00063  -0.00278  -0.00944  -0.00930  -0.00409
   D33        3.12628  -0.00047  -0.00020  -0.00654  -0.00474   3.12154
   D34        3.13680  -0.00021   0.00145  -0.00150   0.00043   3.13722
   D35       -0.02532  -0.00005   0.00403   0.00140   0.00499  -0.02033
   D36        1.75607   0.00023   0.02273   0.03271   0.04581   1.80188
   D37       -2.89702   0.00039   0.02003   0.03434   0.04412  -2.85290
   D38        0.14359   0.00057   0.01826   0.02317   0.03474   0.17833
   D39       -2.17518   0.00018   0.03658   0.07773   0.09185  -2.08333
   D40       -1.37249   0.00049   0.01905   0.03282   0.04147  -1.33101
   D41       -1.36126   0.00006   0.01986   0.02941   0.04049  -1.32077
   D42        0.26884   0.00023   0.01716   0.03104   0.03880   0.30764
   D43       -2.97374   0.00040   0.01539   0.01987   0.02942  -2.94431
   D44        0.99068   0.00001   0.03371   0.07444   0.08653   1.07721
   D45        1.79337   0.00032   0.01618   0.02952   0.03615   1.82952
   D46        1.08934   0.00009  -0.00105  -0.00164  -0.00225   1.08709
   D47       -3.07703  -0.00002  -0.00130  -0.00147  -0.00235  -3.07939
   D48       -1.02605   0.00002   0.00004   0.00172   0.00117  -1.02488
   D49       -1.01323   0.00002  -0.00154  -0.00207  -0.00294  -1.01617
   D50        1.10358  -0.00009  -0.00178  -0.00190  -0.00304   1.10054
   D51       -3.12862  -0.00005  -0.00044   0.00129   0.00048  -3.12814
   D52       -3.10247   0.00006  -0.00160  -0.00212  -0.00308  -3.10555
   D53       -0.98566  -0.00005  -0.00185  -0.00195  -0.00318  -0.98884
   D54        1.06533  -0.00001  -0.00051   0.00124   0.00034   1.06567
   D55       -1.06408  -0.00003  -0.00459   0.03066   0.01686  -1.04722
   D56        1.06158  -0.00013  -0.00596   0.02035   0.00830   1.06988
   D57       -3.13897  -0.00015  -0.00571   0.02268   0.01017  -3.12879
   D58        3.09019   0.00008  -0.00428   0.03002   0.01671   3.10690
   D59       -1.06733  -0.00002  -0.00565   0.01971   0.00814  -1.05919
   D60        1.01531  -0.00004  -0.00540   0.02204   0.01002   1.02533
   D61        1.06274  -0.00001  -0.00542   0.02639   0.01306   1.07580
   D62       -3.09478  -0.00011  -0.00679   0.01608   0.00449  -3.09029
   D63       -1.01215  -0.00012  -0.00654   0.01841   0.00637  -1.00578
   D64       -0.96997  -0.00048   0.00617  -0.06223  -0.03732  -1.00730
   D65        2.11440   0.00023  -0.00631   0.04378   0.02436   2.13876
   D66       -3.11548  -0.00032   0.00778  -0.05311  -0.02937   3.13834
   D67       -0.03110   0.00038  -0.00470   0.05290   0.03231   0.00121
   D68        1.11227  -0.00029   0.00750  -0.05381  -0.03012   1.08214
   D69       -2.08654   0.00041  -0.00498   0.05220   0.03155  -2.05499
   D70       -3.02411  -0.00023   0.00298  -0.03837  -0.02367  -3.04779
   D71        0.06064   0.00047  -0.00942   0.06695   0.03760   0.09823
   D72        0.02729  -0.00031  -0.02516  -0.03932  -0.05242  -0.02513
   D73        2.31163  -0.00117  -0.03088  -0.04649  -0.06389   2.24774
   D74       -1.05759  -0.00004  -0.00023  -0.00289  -0.00230  -1.05989
   D75        1.07648   0.00001   0.00006  -0.00109  -0.00073   1.07575
   D76        3.10033  -0.00008  -0.00054  -0.00271  -0.00245   3.09788
   D77        3.13739   0.00004   0.00007  -0.00052  -0.00028   3.13711
   D78       -1.01172   0.00009   0.00036   0.00127   0.00129  -1.01043
   D79        1.01213   0.00000  -0.00024  -0.00034  -0.00043   1.01170
   D80        1.05128  -0.00001  -0.00049  -0.00213  -0.00201   1.04927
   D81       -3.09784   0.00004  -0.00020  -0.00034  -0.00044  -3.09828
   D82       -1.07398  -0.00005  -0.00080  -0.00195  -0.00216  -1.07614
   D83       -0.01159   0.00033   0.02676   0.10467   0.10010   0.08851
   D84       -3.12773   0.00021   0.02509   0.09454   0.09135  -3.03638
   D85       -2.14328   0.00034   0.02619   0.10375   0.09884  -2.04445
   D86        1.02376   0.00022   0.02453   0.09363   0.09009   1.11385
   D87        2.11051   0.00039   0.02677   0.10450   0.09994   2.21044
   D88       -1.00564   0.00027   0.02511   0.09438   0.09119  -0.91445
   D89       -3.11653  -0.00013   0.00217  -0.00933  -0.00427  -3.12080
   D90        0.07186  -0.00028  -0.00406  -0.02048  -0.01835   0.05351
   D91        0.00293  -0.00003   0.00363  -0.00050   0.00335   0.00628
   D92       -3.09188  -0.00018  -0.00260  -0.01165  -0.01072  -3.10260
   D93        3.11937   0.00015  -0.00156   0.00823   0.00416   3.12353
   D94       -0.03437   0.00006  -0.00112   0.00450   0.00203  -0.03234
   D95       -0.00284   0.00006  -0.00280   0.00053  -0.00249  -0.00533
   D96        3.12660  -0.00003  -0.00236  -0.00320  -0.00462   3.12198
   D97       -0.00196  -0.00001  -0.00317   0.00030  -0.00302  -0.00498
   D98       -3.06143  -0.00018  -0.01315  -0.02918  -0.03349  -3.09492
   D99        3.09696   0.00012   0.00247   0.01054   0.00981   3.10677
   D100       0.03749  -0.00005  -0.00752  -0.01895  -0.02066   0.01683
   D101       0.00175  -0.00007   0.00094  -0.00036   0.00071   0.00246
   D102      -3.09837  -0.00028   0.00101  -0.01135  -0.00690  -3.10527
   D103      -3.12768   0.00002   0.00050   0.00339   0.00286  -3.12482
   D104       0.05538  -0.00019   0.00058  -0.00761  -0.00475   0.05063
   D105       0.00011   0.00005   0.00133   0.00004   0.00138   0.00149
   D106       3.06519   0.00016   0.01047   0.02758   0.02995   3.09514
   D107       3.10032   0.00028   0.00133   0.01131   0.00919   3.10950
   D108      -0.11779   0.00039   0.01047   0.03886   0.03776  -0.08003
   D109       0.10873   0.00002  -0.03149  -0.06760  -0.07911   0.02962
   D110      -1.44332  -0.00025  -0.02972  -0.07519  -0.08206  -1.52538
   D111       1.79384  -0.00014  -0.03115  -0.06270  -0.07481   1.71904
   D112      -2.88384  -0.00067  -0.03864  -0.09022  -0.10169  -2.98553
   D113      -2.93851  -0.00013  -0.04281  -0.10131  -0.11412  -3.05264
   D114       1.79262  -0.00040  -0.04104  -0.10890  -0.11707   1.67555
   D115      -1.25340  -0.00029  -0.04247  -0.09641  -0.10982  -1.36322
   D116       0.35210  -0.00082  -0.04996  -0.12393  -0.13670   0.21540
   D117      -1.06582   0.00006   0.00070   0.00292   0.00285  -1.06297
   D118       3.09360   0.00000   0.00001   0.00120   0.00090   3.09450
   D119       1.06771  -0.00005  -0.00041   0.00031  -0.00008   1.06763
   D120       1.04394   0.00006   0.00058   0.00258   0.00236   1.04630
   D121      -1.07982   0.00000  -0.00011   0.00086   0.00041  -1.07941
   D122      -3.10572  -0.00006  -0.00053  -0.00003  -0.00057  -3.10629
   D123       3.13536   0.00006   0.00053   0.00279   0.00246   3.13782
   D124       1.01160   0.00000  -0.00016   0.00107   0.00050   1.01211
   D125      -1.01429  -0.00005  -0.00058   0.00019  -0.00047  -1.01477
   D126       0.22928   0.00012  -0.00093  -0.00824  -0.00676   0.22252
   D127      -2.88401  -0.00016  -0.00005  -0.01461  -0.01039  -2.89440
   D128       2.34819   0.00018  -0.00001  -0.00546  -0.00380   2.34440
   D129      -0.76510  -0.00009   0.00088  -0.01183  -0.00743  -0.77252
   D130      -1.89557   0.00017   0.00044  -0.00466  -0.00283  -1.89840
   D131       1.27432  -0.00010   0.00133  -0.01103  -0.00646   1.26786
   D132      -3.11933   0.00035   0.00256  -0.00806  -0.00314  -3.12247
   D133       0.03957  -0.00022  -0.00154  -0.01369  -0.01107   0.02850
   D134      -0.00188   0.00058   0.00184  -0.00264  -0.00005  -0.00193
   D135      -3.12617   0.00001  -0.00226  -0.00827  -0.00798  -3.13415
   D136       3.12073  -0.00024  -0.00226   0.00344   0.00027   3.12100
   D137      -0.01582  -0.00003  -0.00395  -0.00041  -0.00414  -0.01997
   D138       0.00128  -0.00046  -0.00152  -0.00155  -0.00257  -0.00128
   D139      -3.13527  -0.00025  -0.00321  -0.00539  -0.00698   3.14094
   D140       0.00181  -0.00050  -0.00150   0.00597   0.00270   0.00451
   D141       3.08886  -0.00065  -0.00429  -0.01654  -0.01555   3.07331
   D142       3.12759   0.00002   0.00223   0.01111   0.00994   3.13754
   D143      -0.06854  -0.00013  -0.00055  -0.01139  -0.00831  -0.07685
   D144      -0.00021   0.00017   0.00064   0.00537   0.00440   0.00418
   D145      -3.12840   0.00015  -0.00349  -0.00534  -0.00720  -3.13560
   D146       3.13635  -0.00004   0.00233   0.00920   0.00880  -3.13804
   D147       0.00816  -0.00005  -0.00180  -0.00151  -0.00280   0.00536
   D148      -0.00096   0.00020   0.00051  -0.00688  -0.00432  -0.00528
   D149      -3.08821   0.00038   0.00345   0.01644   0.01508  -3.07312
   D150       3.12737   0.00021   0.00458   0.00372   0.00715   3.13452
   D151       0.04012   0.00039   0.00752   0.02703   0.02656   0.06668
   D152      -1.52226   0.00027  -0.00015   0.01683   0.01201  -1.51025
   D153       0.26004   0.00072  -0.00364   0.01739   0.00859   0.26863
   D154       1.75875  -0.00044  -0.00310   0.00850   0.00298   1.76174
   D155       3.12338   0.00085  -0.00216   0.02053   0.01132   3.13470
   D156       1.55483   0.00008  -0.00356  -0.01036  -0.01039   1.54444
   D157      -2.94605   0.00052  -0.00705  -0.00980  -0.01381  -2.95986
   D158      -1.44734  -0.00063  -0.00651  -0.01870  -0.01942  -1.46676
   D159      -0.08271   0.00066  -0.00557  -0.00666  -0.01108  -0.09379
   D160       1.75067   0.00032  -0.00367   0.00295  -0.00209   1.74858
   D161      -0.03645  -0.00007  -0.00077   0.00171   0.00025  -0.03620
   D162      -1.54459   0.00112  -0.00033   0.01178   0.00786  -1.53673
   D163      -2.90264  -0.00023  -0.00187  -0.00165  -0.00217  -2.90481
   D164      -0.51630   0.00002  -0.00137  -0.00016  -0.00189  -0.51819
   D165      -2.30343  -0.00038   0.00154  -0.00140   0.00045  -2.30298
   D166       2.47162   0.00081   0.00197   0.00867   0.00806   2.47968
   D167       1.11357  -0.00054   0.00044  -0.00476  -0.00197   1.11160
   D168       0.57386   0.00033   0.04610   0.07904   0.10093   0.67479
   D169      -2.56506  -0.00011   0.04538   0.09382   0.11010  -2.45496
   D170       0.07818   0.00022   0.00630   0.00303   0.00730   0.08549
   D171       3.08300   0.00048  -0.00445   0.03145   0.01641   3.09941
   D172      -3.06595   0.00063   0.00704  -0.01102  -0.00147  -3.06741
   D173      -0.06113   0.00089  -0.00371   0.01740   0.00764  -0.05349
   D174      -1.25463   0.00028  -0.00091  -0.00489  -0.00413  -1.25876
   D175       0.79248   0.00025  -0.00056  -0.00519  -0.00401   0.78847
   D176       2.91401   0.00028  -0.00496  -0.00694  -0.00959   2.90442
   D177       1.88948  -0.00013  -0.00156   0.00906   0.00457   1.89405
   D178      -2.34660  -0.00016  -0.00121   0.00875   0.00469  -2.34191
   D179      -0.22507  -0.00013  -0.00561   0.00700  -0.00089  -0.22596
   D180       0.97434  -0.00013  -0.07488  -0.12754  -0.16413   0.81022
   D181      -2.93628  -0.00016  -0.06196  -0.08492  -0.12100  -3.05728
   D182       1.70275  -0.00040  -0.05916  -0.08513  -0.11790   1.58485
   D183      -1.34999  -0.00053  -0.05691  -0.07494  -0.10868  -1.45867
   D184       0.15043  -0.00020  -0.05519  -0.07816  -0.10992   0.04050
   D185      -1.44450  -0.00055  -0.00415  -0.04238  -0.03495  -1.47945
   D186       0.59143  -0.00055   0.00126  -0.05397  -0.03697   0.55446
   D187       2.67594  -0.00061   0.00223  -0.04139  -0.02721   2.64872
   D188       1.83324  -0.00077   0.00637  -0.07045  -0.04408   1.78917
   D189      -2.41401  -0.00077   0.01178  -0.08204  -0.04610  -2.46011
   D190      -0.32950  -0.00083   0.01275  -0.06946  -0.03634  -0.36584
   D191       1.00199  -0.00045  -0.02621  -0.02069  -0.04150   0.96049
   D192      -2.17773  -0.00054  -0.01005  -0.03723  -0.03612  -2.21385
   D193      -1.08950   0.00003  -0.02840  -0.00955  -0.03578  -1.12528
   D194       2.01397  -0.00006  -0.01224  -0.02609  -0.03040   1.98356
   D195      -3.14139  -0.00034  -0.03041  -0.02253  -0.04695   3.09485
   D196      -0.03793  -0.00044  -0.01424  -0.03907  -0.04157  -0.07950
   D197       0.80521   0.00022   0.01939   0.03091   0.04225   0.84746
   D198      -2.29611   0.00034   0.00226   0.04839   0.03656  -2.25955
   D199       0.03570  -0.00024  -0.01095  -0.01321  -0.02036   0.01534
   D200      -3.00375  -0.00001  -0.01506   0.00543  -0.01144  -3.01519
   D201       3.13858  -0.00033   0.00614  -0.03014  -0.01478   3.12380
   D202       0.09913  -0.00010   0.00203  -0.01150  -0.00587   0.09327
   D203       2.06914  -0.00049   0.00418  -0.02306  -0.01010   2.05905
   D204      -2.67819  -0.00025   0.00259  -0.01563  -0.00670  -2.68489
   D205       0.39401  -0.00043   0.00458  -0.02563  -0.01174   0.38227
   D206      -1.22650   0.00024   0.01220   0.00064   0.01399  -1.21251
   D207      -2.21498  -0.00001   0.00940   0.01062   0.01682  -2.19816
   D208      -0.12206  -0.00002   0.00843   0.01022   0.01558  -0.10648
   D209       1.95587  -0.00006   0.00947   0.00909   0.01583   1.97169
   D210       1.02817   0.00020   0.00525   0.02912   0.02564   1.05381
   D211       3.12110   0.00019   0.00428   0.02873   0.02440  -3.13769
   D212      -1.08416   0.00015   0.00532   0.02760   0.02464  -1.05952
         Item               Value     Threshold  Converged?
 Maximum Force            0.002622     0.000450     NO 
 RMS     Force            0.000416     0.000300     NO 
 Maximum Displacement     0.405632     0.001800     NO 
 RMS     Displacement     0.068261     0.001200     NO 
 Predicted change in Energy=-1.200951D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.243569    2.972924   -3.016759
      2          6           0        3.740554    1.528586   -3.281694
      3          6           0        2.387231    1.249678   -2.687751
      4          6           0        1.974890    0.421896   -1.652321
      5          7           0        1.217892    1.893412   -3.121671
      6          6           0        0.164463    1.449648   -2.353560
      7          7           0        0.592037    0.558114   -1.450404
      8          6           0        5.359973    1.217015    0.352635
      9          6           0        5.874974    0.371469    1.536913
     10          6           0        5.325690   -1.078424    1.529976
     11          6           0        3.808586   -1.080546    1.610566
     12          8           0        3.174719   -0.536519    2.557546
     13          8           0        3.176304   -1.714745    0.593352
     14          6           0       -0.083392    5.344381    2.151733
     15          6           0       -0.688475    4.400078    3.211604
     16          6           0       -0.860613    2.989390    2.713030
     17          6           0       -0.500105    2.363036    1.528521
     18          7           0       -1.504615    1.991114    3.461996
     19          6           0       -1.521681    0.826527    2.729839
     20          7           0       -0.919788    1.025229    1.552393
     21          6           0       -4.698387    3.603766   -1.351547
     22          6           0       -5.042606    2.259392   -2.031499
     23          6           0       -4.010960    1.206037   -1.733383
     24          6           0       -2.986381    1.180701   -0.802280
     25          7           0       -3.895343   -0.010468   -2.426108
     26          6           0       -2.832394   -0.715569   -1.908887
     27          7           0       -2.269982   -0.013686   -0.920895
     28          1           0        5.239873    3.116835   -3.451058
     29          1           0        4.307541    3.169117   -1.940512
     30          1           0        3.576523    3.724370   -3.461166
     31          1           0        4.450906    0.814295   -2.852070
     32          1           0        3.726400    1.340264   -4.365631
     33          1           0        2.572962   -0.247301   -1.054377
     34          1           0        1.162661    2.571970   -3.870027
     35          1           0       -0.851817    1.785394   -2.478885
     36          1           0        4.268550    1.326297    0.390886
     37          1           0        5.626782    0.752432   -0.607416
     38          1           0        5.800582    2.222369    0.375056
     39          1           0        6.972640    0.328916    1.513704
     40          1           0        5.584810    0.847851    2.481794
     41          1           0        5.635868   -1.611718    0.625504
     42          1           0        5.719826   -1.617062    2.402539
     43          1           0        0.912885    5.005207    1.842774
     44          1           0        0.017527    6.356247    2.559254
     45          1           0       -0.721246    5.401867    1.260657
     46          1           0       -0.048935    4.399850    4.106918
     47          1           0       -1.665273    4.796510    3.528736
     48          1           0        0.044364    2.764835    0.690579
     49          1           0       -1.882164    2.107408    4.393970
     50          1           0       -1.978758   -0.099388    3.038286
     51          1           0       -4.661119    3.498151   -0.260613
     52          1           0       -3.729049    3.984624   -1.695628
     53          1           0       -5.461311    4.354047   -1.586619
     54          1           0       -5.119965    2.408427   -3.118907
     55          1           0       -6.034262    1.925685   -1.691855
     56          1           0       -2.726692    1.919821   -0.066765
     57          1           0       -4.493960   -0.318946   -3.181809
     58          1           0       -2.497936   -1.682981   -2.243978
     59          8           0        0.853060   -1.212919    1.086929
     60          1           0        1.091019   -0.715615    1.900581
     61          1           0        2.075819   -1.572486    0.699349
     62          6           0       -2.674136   -3.070529    1.473930
     63          8           0       -2.246281   -1.883390    1.512665
     64          7           0       -1.862699   -4.129061    1.141631
     65          6           0       -0.416894   -3.974262    0.909830
     66          6           0       -0.105420   -3.544585   -0.528264
     67          8           0       -0.634164   -2.503909   -1.031993
     68          7           0        0.786942   -4.306382   -1.212525
     69          1           0       -0.017942   -3.167061    1.541868
     70          1           0        0.087048   -4.913940    1.158668
     71          1           0       -2.248308   -5.065290    1.161940
     72          1           0        1.185055   -5.115771   -0.749304
     73          6           0        1.312091   -3.949935   -2.539614
     74          1           0        1.155066   -4.771336   -3.248049
     75          1           0        0.781934   -3.062012   -2.888581
     76          1           0        2.382847   -3.723419   -2.476113
     77          6           0       -4.128405   -3.398721    1.780705
     78          1           0       -4.315189   -3.283501    2.855316
     79          1           0       -4.771736   -2.683520    1.258351
     80          1           0       -4.408413   -4.414236    1.481962
     81         29           0       -0.627540   -0.501205    0.112118
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0922285      0.0756274      0.0641203
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5164.7756377884 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34011 LenP2D=  123347.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.47D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.003006    0.001345   -0.000254 Ang=   0.38 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47492733     A.U. after   20 cycles
            NFock= 20  Conv=0.26D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7518,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34011 LenP2D=  123347.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000111456    0.000147086   -0.000035703
      3        6          -0.000211654   -0.000037919    0.000031300
      4        6          -0.000357974   -0.000271519   -0.000016323
      5        7           0.000147160   -0.000090268    0.000419759
      6        6           0.000185930   -0.000384602    0.000065912
      7        7          -0.000966811    0.001485977   -0.000292895
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000124959    0.000167560    0.000298683
     10        6          -0.000141554   -0.001720428   -0.000848937
     11        6           0.000662878    0.005774857    0.002382857
     12        8          -0.001170449   -0.001869892   -0.000342542
     13        8          -0.001025995   -0.001901598   -0.001927759
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000031352    0.000196716    0.000183772
     16        6           0.000113265   -0.000449734   -0.000562343
     17        6          -0.000852371    0.000030254   -0.000349755
     18        7           0.000280908    0.000032831   -0.000506181
     19        6           0.001260672   -0.000272250    0.000703991
     20        7           0.000223403    0.001532534    0.000645672
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000084007   -0.000034048    0.000116345
     23        6          -0.001064711   -0.000900203   -0.000433931
     24        6           0.000821110    0.000138071    0.000531130
     25        7           0.000208655    0.000369269    0.000104771
     26        6           0.000475275    0.001062812    0.000289337
     27        7           0.001216898   -0.000562765   -0.000663643
     28        1          -0.000040757    0.000144179   -0.000112483
     29        1          -0.000027397    0.000004231   -0.000074114
     30        1          -0.000038235    0.000098964    0.000004364
     31        1          -0.000038763    0.000071902    0.000031603
     32        1           0.000074767   -0.000028441   -0.000025596
     33        1          -0.000058219   -0.000152969   -0.000034933
     34        1           0.000056214    0.000016376   -0.000015080
     35        1          -0.000100657    0.000020009   -0.000153925
     36        1          -0.000062395   -0.000070208   -0.000017709
     37        1           0.000040624    0.000025066    0.000072210
     38        1           0.000001350   -0.000072534   -0.000022216
     39        1           0.000033872   -0.000172814    0.000106573
     40        1          -0.000206132   -0.000136289    0.000058025
     41        1          -0.000041384    0.000004690   -0.000068253
     42        1           0.000525413   -0.000114720   -0.000122258
     43        1          -0.000017511   -0.000140400    0.000045455
     44        1          -0.000124371    0.000060460    0.000103720
     45        1           0.000001997    0.000137953    0.000017428
     46        1          -0.000325533   -0.000083273   -0.000241497
     47        1           0.000021102    0.000225325    0.000186308
     48        1           0.000027816   -0.000190148   -0.000112435
     49        1           0.000127748    0.000034211   -0.000117808
     50        1          -0.000540415    0.000395055    0.000039111
     51        1           0.000042115    0.000044102   -0.000015330
     52        1           0.000069540   -0.000058852    0.000060208
     53        1           0.000001951   -0.000064770   -0.000003294
     54        1          -0.000001706   -0.000053504    0.000122959
     55        1           0.000065759    0.000176903   -0.000088222
     56        1          -0.000052195   -0.000202414    0.000327654
     57        1          -0.000087833    0.000009068   -0.000037014
     58        1          -0.000082579    0.000020371   -0.000092581
     59        8           0.000824302   -0.000459291   -0.002106370
     60        1           0.000587627   -0.000158550    0.001036299
     61        1           0.000492442    0.000726775    0.001438637
     62        6           0.000794275   -0.000009410   -0.003004508
     63        8          -0.000470126    0.000062322    0.003250770
     64        7          -0.001783877   -0.000685119    0.004001131
     65        6           0.001773542   -0.000836044   -0.000327062
     66        6          -0.002015054    0.000619857   -0.001077904
     67        8           0.001047932   -0.002355753    0.000533185
     68        7           0.000012822    0.000630857    0.000558424
     69        1           0.001040087   -0.000231180   -0.001125419
     70        1           0.000325507    0.000401147    0.000804089
     71        1           0.000661929   -0.000740760   -0.001436986
     72        1          -0.000393732   -0.000064768    0.000018153
     73        6          -0.000403002   -0.000079442   -0.000149175
     74        1           0.000053570   -0.000047592    0.000029525
     75        1          -0.000118802   -0.000068152   -0.000075156
     76        1           0.000150030    0.000057727   -0.000037871
     77        6          -0.000462130    0.000667372   -0.000149873
     78        1          -0.000367786    0.000258288   -0.000069603
     79        1          -0.000352736    0.000128059   -0.000068590
     80        1           0.000316593    0.000375781    0.000384564
     81       29          -0.000834330   -0.000228020   -0.001617695
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005774857 RMS     0.000797407

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002400404 RMS     0.000473337
 Search for a local minimum.
 Step number  10 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10
 DE= -8.91D-04 DEPred=-1.20D-03 R= 7.42D-01
 TightC=F SS=  1.41D+00  RLast= 5.76D-01 DXNew= 3.4241D+00 1.7266D+00
 Trust test= 7.42D-01 RLast= 5.76D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00158   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00256   0.00349   0.00494   0.00535   0.00632
     Eigenvalues ---    0.00709   0.00738   0.00763   0.00815   0.00953
     Eigenvalues ---    0.01109   0.01118   0.01172   0.01342   0.01357
     Eigenvalues ---    0.01375   0.01385   0.01589   0.01611   0.01632
     Eigenvalues ---    0.01656   0.01659   0.01768   0.01825   0.01829
     Eigenvalues ---    0.01833   0.01936   0.01937   0.02001   0.02024
     Eigenvalues ---    0.02082   0.02117   0.02158   0.02192   0.02235
     Eigenvalues ---    0.02270   0.02292   0.02339   0.02448   0.03013
     Eigenvalues ---    0.03206   0.03365   0.03412   0.03667   0.03711
     Eigenvalues ---    0.04030   0.04183   0.04340   0.04677   0.04881
     Eigenvalues ---    0.05111   0.05350   0.05376   0.05388   0.05390
     Eigenvalues ---    0.05391   0.05414   0.05428   0.05490   0.05504
     Eigenvalues ---    0.05522   0.05524   0.05682   0.05793   0.06145
     Eigenvalues ---    0.06888   0.06943   0.07322   0.07406   0.07429
     Eigenvalues ---    0.07605   0.07831   0.08296   0.08414   0.09064
     Eigenvalues ---    0.09227   0.09416   0.09511   0.09559   0.09622
     Eigenvalues ---    0.09975   0.10365   0.11725   0.12041   0.12327
     Eigenvalues ---    0.12389   0.12639   0.12852   0.12949   0.13092
     Eigenvalues ---    0.13468   0.14052   0.14731   0.15473   0.15860
     Eigenvalues ---    0.15898   0.15958   0.15984   0.15992   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16007   0.16008
     Eigenvalues ---    0.16038   0.16128   0.16173   0.16726   0.17354
     Eigenvalues ---    0.17948   0.18512   0.18811   0.20201   0.21572
     Eigenvalues ---    0.21670   0.21964   0.22073   0.22282   0.22455
     Eigenvalues ---    0.22825   0.22896   0.22975   0.23498   0.23550
     Eigenvalues ---    0.23761   0.24399   0.24768   0.24937   0.25030
     Eigenvalues ---    0.25067   0.25301   0.25530   0.26641   0.27340
     Eigenvalues ---    0.27540   0.28061   0.28073   0.28213   0.28425
     Eigenvalues ---    0.30019   0.30340   0.31274   0.31429   0.31482
     Eigenvalues ---    0.31774   0.33603   0.33653   0.33657   0.33661
     Eigenvalues ---    0.33662   0.33814   0.33838   0.33861   0.33891
     Eigenvalues ---    0.33906   0.33970   0.33977   0.33996   0.34031
     Eigenvalues ---    0.34048   0.34056   0.34085   0.34100   0.34102
     Eigenvalues ---    0.34163   0.34166   0.34170   0.34179   0.34181
     Eigenvalues ---    0.34215   0.34221   0.34244   0.34262   0.34638
     Eigenvalues ---    0.34660   0.35267   0.36038   0.36132   0.36271
     Eigenvalues ---    0.36331   0.36354   0.36384   0.36610   0.39239
     Eigenvalues ---    0.39574   0.40025   0.42378   0.42494   0.42681
     Eigenvalues ---    0.45136   0.45185   0.45344   0.45518   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45676   0.47077   0.48549
     Eigenvalues ---    0.49178   0.49290   0.51428   0.53372   0.54818
     Eigenvalues ---    0.54920   0.55105   0.55508   0.71496   0.78445
     Eigenvalues ---    0.795061000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-3.27521952D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.72532    0.58892   -0.05141   -0.64931    0.38648
 Iteration  1 RMS(Cart)=  0.08938769 RMS(Int)=  0.00221333
 Iteration  2 RMS(Cart)=  0.00483128 RMS(Int)=  0.00040268
 Iteration  3 RMS(Cart)=  0.00002748 RMS(Int)=  0.00040266
 New curvilinear step failed, DQL= 7.15D-08 SP=-2.33D-02.
 ITry= 1 IFail=1 DXMaxC= 5.47D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08055692 RMS(Int)=  0.00180175
 Iteration  2 RMS(Cart)=  0.00391751 RMS(Int)=  0.00036056
 Iteration  3 RMS(Cart)=  0.00001827 RMS(Int)=  0.00036055
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00036055
 ITry= 2 IFail=0 DXMaxC= 4.89D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62597  -0.00008   0.00000   0.00000   0.00000  -8.62597
    Y1       -5.90251   0.00036   0.00000   0.00000   0.00000  -5.90251
    Z1       -4.88164   0.00002   0.00000   0.00000   0.00000  -4.88164
    X8      -10.12299  -0.00002   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184  -0.00002   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32694   0.00006   0.00000   0.00000   0.00000   0.32694
   X14       -1.25142  -0.00019   0.00000   0.00000   0.00000  -1.25142
   Y14       -8.93547   0.00001   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00022   0.00000   0.00000   0.00000   6.01582
   X21        7.85809   0.00015   0.00000   0.00000   0.00000   7.85809
   Y21       -8.93912   0.00000   0.00000   0.00000   0.00000  -8.93912
   Z21       -0.89221   0.00012   0.00000   0.00000   0.00000  -0.89221
    R1        2.93323  -0.00002   0.00040   0.00084   0.00112   2.93436
    R2        2.07177   0.00007  -0.00001  -0.00005  -0.00020   2.07157
    R3        2.07086  -0.00007  -0.00001  -0.00002  -0.00005   2.07081
    R4        2.07622  -0.00010  -0.00003  -0.00023  -0.00006   2.07616
    R5        2.84216  -0.00002   0.00034   0.00045   0.00088   2.84304
    R6        2.06956   0.00009   0.00012  -0.00009   0.00004   2.06960
    R7        2.07920   0.00003   0.00003  -0.00006  -0.00002   2.07918
    R8        2.62350   0.00011   0.00011  -0.00007  -0.00012   2.62338
    R9        2.65238   0.00003  -0.00003   0.00050   0.00057   2.65295
   R10        2.65344   0.00042   0.00013   0.00023   0.00028   2.65372
   R11        2.03797  -0.00011   0.00021  -0.00070  -0.00042   2.03755
   R12        2.60250  -0.00030   0.00007  -0.00051  -0.00015   2.60235
   R13        1.91183  -0.00001  -0.00001   0.00003   0.00002   1.91184
   R14        2.53064   0.00028  -0.00012   0.00077   0.00058   2.53122
   R15        2.03640  -0.00010  -0.00005   0.00017   0.00011   2.03651
   R16        4.24705   0.00051  -0.00288  -0.01207  -0.01371   4.23334
   R17        2.91697   0.00010  -0.00030   0.00034   0.00013   2.91710
   R18        2.07406  -0.00004   0.00008  -0.00018  -0.00004   2.07402
   R19        2.07760  -0.00007   0.00010  -0.00040  -0.00029   2.07732
   R20        2.07472   0.00005   0.00007   0.00021   0.00018   2.07491
   R21        2.92996   0.00045  -0.00004   0.00065   0.00062   2.93058
   R22        2.07631  -0.00007  -0.00008  -0.00017  -0.00023   2.07608
   R23        2.07348   0.00005   0.00001  -0.00019  -0.00016   2.07332
   R24        2.87096  -0.00029   0.00075  -0.00064   0.00022   2.87118
   R25        2.06895   0.00007   0.00007   0.00009   0.00015   2.06910
   R26        2.07598  -0.00030  -0.00019  -0.00001  -0.00020   2.07579
   R27        2.38624  -0.00024  -0.00023  -0.00210  -0.00212   2.38412
   R28        2.56106   0.00111  -0.00068   0.00466   0.00353   2.56458
   R29        2.10646   0.00150  -0.00118  -0.00142  -0.00243   2.10404
   R30        2.91604  -0.00003   0.00021   0.00102   0.00102   2.91706
   R31        2.07273  -0.00005  -0.00002   0.00016   0.00021   2.07294
   R32        2.07021   0.00005  -0.00007  -0.00008  -0.00001   2.07019
   R33        2.07369  -0.00006   0.00006  -0.00047  -0.00053   2.07316
   R34        2.84606  -0.00020   0.00004  -0.00004  -0.00013   2.84593
   R35        2.07921  -0.00002   0.00009   0.00013   0.00021   2.07942
   R36        2.08030   0.00000  -0.00003  -0.00024  -0.00025   2.08005
   R37        2.62213  -0.00033  -0.00047  -0.00082  -0.00125   2.62087
   R38        2.65387   0.00045   0.00003   0.00016   0.00015   2.65402
   R39        2.64995   0.00005   0.00058  -0.00117  -0.00056   2.64939
   R40        2.03533   0.00015  -0.00007  -0.00038  -0.00041   2.03491
   R41        2.59974  -0.00043  -0.00025  -0.00025  -0.00050   2.59923
   R42        1.91287  -0.00006  -0.00001   0.00010   0.00008   1.91295
   R43        2.52697   0.00033   0.00057   0.00212   0.00247   2.52944
   R44        2.03650   0.00002   0.00022  -0.00022   0.00003   2.03653
   R45        4.00417  -0.00094   0.00069  -0.02282  -0.01994   3.98423
   R46        2.92032   0.00001   0.00007  -0.00049  -0.00011   2.92021
   R47        2.07240   0.00000   0.00003  -0.00007  -0.00014   2.07226
   R48        2.07273  -0.00006   0.00008  -0.00009   0.00005   2.07278
   R49        2.07029   0.00005  -0.00005   0.00013  -0.00002   2.07027
   R50        2.84259  -0.00004   0.00022  -0.00022   0.00011   2.84270
   R51        2.07926  -0.00009   0.00000  -0.00015  -0.00013   2.07913
   R52        2.07879   0.00008  -0.00006   0.00025   0.00016   2.07895
   R53        2.61668  -0.00022   0.00010  -0.00040  -0.00038   2.61630
   R54        2.65446   0.00054  -0.00029   0.00052   0.00024   2.65470
   R55        2.64147   0.00039   0.00055   0.00177   0.00216   2.64363
   R56        2.03066   0.00038  -0.00049  -0.00032  -0.00079   2.02987
   R57        2.60107   0.00002  -0.00034  -0.00061  -0.00076   2.60030
   R58        1.91281  -0.00003   0.00000   0.00004   0.00004   1.91285
   R59        2.52480   0.00000  -0.00005  -0.00086  -0.00080   2.52400
   R60        2.03533   0.00008  -0.00008   0.00080   0.00065   2.03597
   R61        3.78059   0.00105   0.00527   0.00614   0.01080   3.79139
   R62        1.85729   0.00080  -0.00056  -0.00111  -0.00156   1.85573
   R63        2.51742   0.00068  -0.00102   0.00815   0.00636   2.52377
   R64        3.60981  -0.00030   0.00433   0.01426   0.01715   3.62696
   R65        2.38574   0.00061   0.00011   0.00080   0.00124   2.38698
   R66        2.59749  -0.00220   0.00430  -0.00284   0.00316   2.60065
   R67        2.87631  -0.00068   0.00058  -0.00141  -0.00069   2.87561
   R68        4.81502   0.00075  -0.00174   0.01800   0.01371   4.82873
   R69        2.78249  -0.00171  -0.00050   0.00123   0.00164   2.78413
   R70        1.91379   0.00003   0.00003   0.00032   0.00031   1.91410
   R71        2.89674   0.00069   0.00045   0.00094   0.00217   2.89891
   R72        2.07888  -0.00120   0.00070  -0.00546  -0.00422   2.07466
   R73        2.06912   0.00026  -0.00060   0.00065  -0.00001   2.06911
   R74        2.40249   0.00100   0.00081   0.00059   0.00068   2.40317
   R75        2.56673   0.00038   0.00019  -0.00215  -0.00175   2.56499
   R76        4.35862  -0.00163  -0.00138  -0.01340  -0.01456   4.34406
   R77        1.91617   0.00004   0.00012   0.00026   0.00036   1.91652
   R78        2.77989   0.00037  -0.00032   0.00006  -0.00026   2.77963
   R79        2.07116  -0.00003   0.00001   0.00032   0.00030   2.07146
   R80        2.06253   0.00003  -0.00014   0.00009  -0.00006   2.06247
   R81        2.07169  -0.00015   0.00003  -0.00069  -0.00060   2.07110
   R82        2.07264  -0.00009   0.00033  -0.00130  -0.00083   2.07181
   R83        2.06857  -0.00025   0.00022   0.00113   0.00124   2.06982
   R84        2.06916   0.00023  -0.00031   0.00003  -0.00028   2.06888
    A1        1.92733  -0.00026   0.00007  -0.00197  -0.00162   1.92571
    A2        1.93172   0.00006   0.00001   0.00004   0.00007   1.93179
    A3        1.95048   0.00002  -0.00018   0.00020  -0.00009   1.95039
    A4        1.88862   0.00007   0.00004   0.00059   0.00068   1.88930
    A5        1.87729   0.00011   0.00009   0.00045   0.00047   1.87776
    A6        1.88625   0.00001  -0.00001   0.00076   0.00057   1.88682
    A7        1.97877   0.00058   0.00044   0.00264   0.00317   1.98194
    A8        1.90683  -0.00006   0.00013  -0.00207  -0.00194   1.90489
    A9        1.90878  -0.00024  -0.00047   0.00077   0.00019   1.90897
   A10        1.88365  -0.00017   0.00024  -0.00188  -0.00154   1.88210
   A11        1.92381  -0.00023  -0.00018   0.00046   0.00013   1.92395
   A12        1.85790   0.00010  -0.00017  -0.00016  -0.00028   1.85762
   A13        2.30819   0.00013   0.00065  -0.00123  -0.00080   2.30739
   A14        2.14421  -0.00010  -0.00030   0.00101   0.00100   2.14521
   A15        1.83030  -0.00002  -0.00047   0.00052  -0.00009   1.83020
   A16        1.91975  -0.00002   0.00033   0.00020   0.00067   1.92042
   A17        2.23801  -0.00010   0.00015  -0.00008   0.00000   2.23801
   A18        2.12542   0.00012  -0.00048  -0.00012  -0.00067   2.12475
   A19        1.89341   0.00014   0.00038  -0.00102  -0.00051   1.89290
   A20        2.19171  -0.00002  -0.00036   0.00052   0.00009   2.19180
   A21        2.19805  -0.00011  -0.00002   0.00052   0.00043   2.19848
   A22        1.92457   0.00011  -0.00011   0.00127   0.00091   1.92548
   A23        2.16051  -0.00017   0.00026  -0.00054  -0.00019   2.16032
   A24        2.19810   0.00006  -0.00014  -0.00072  -0.00075   2.19735
   A25        1.85672  -0.00020  -0.00015  -0.00108  -0.00109   1.85564
   A26        2.20022   0.00126   0.00036   0.00708   0.00612   2.20634
   A27        2.22613  -0.00106  -0.00050  -0.00596  -0.00506   2.22107
   A28        1.93861   0.00009  -0.00007   0.00015   0.00000   1.93861
   A29        1.93641  -0.00007   0.00043  -0.00084  -0.00035   1.93606
   A30        1.93055   0.00007   0.00007   0.00166   0.00156   1.93210
   A31        1.89003  -0.00002  -0.00016   0.00060   0.00038   1.89040
   A32        1.88304  -0.00008  -0.00015  -0.00100  -0.00102   1.88202
   A33        1.88325   0.00000  -0.00014  -0.00061  -0.00062   1.88263
   A34        1.97209  -0.00013  -0.00051  -0.00314  -0.00320   1.96889
   A35        1.91593  -0.00003  -0.00020  -0.00035  -0.00059   1.91534
   A36        1.91201  -0.00003   0.00043  -0.00006   0.00036   1.91237
   A37        1.89401   0.00010   0.00032   0.00142   0.00156   1.89557
   A38        1.89248   0.00019  -0.00028   0.00285   0.00223   1.89472
   A39        1.87465  -0.00011   0.00029  -0.00056  -0.00020   1.87445
   A40        1.93354   0.00039   0.00069  -0.00122  -0.00028   1.93326
   A41        1.93781  -0.00003  -0.00072   0.00030  -0.00051   1.93730
   A42        1.90482   0.00006   0.00019   0.00415   0.00391   1.90873
   A43        1.90292  -0.00003   0.00035  -0.00092  -0.00050   1.90242
   A44        1.89173  -0.00048  -0.00064  -0.00099  -0.00160   1.89013
   A45        1.89199   0.00007   0.00013  -0.00136  -0.00108   1.89091
   A46        2.14177  -0.00084   0.00112  -0.00080  -0.00050   2.14126
   A47        2.01166  -0.00054   0.00029  -0.00313  -0.00348   2.00818
   A48        2.12975   0.00138  -0.00227   0.00421   0.00061   2.13036
   A49        1.90657   0.00240  -0.00371   0.01311   0.00823   1.91480
   A50        1.93950   0.00017  -0.00047   0.00105   0.00046   1.93996
   A51        1.92394  -0.00009   0.00003  -0.00114  -0.00104   1.92291
   A52        1.94107  -0.00012   0.00023  -0.00061  -0.00020   1.94086
   A53        1.88255  -0.00010   0.00036  -0.00239  -0.00194   1.88061
   A54        1.89172  -0.00001  -0.00004   0.00060   0.00054   1.89226
   A55        1.88308   0.00015  -0.00008   0.00252   0.00221   1.88528
   A56        1.97212  -0.00004  -0.00003  -0.00098  -0.00121   1.97091
   A57        1.90827  -0.00011   0.00040  -0.00165  -0.00089   1.90738
   A58        1.90226   0.00010  -0.00019   0.00126   0.00092   1.90318
   A59        1.91306   0.00007  -0.00042   0.00107   0.00062   1.91367
   A60        1.90843  -0.00005   0.00039   0.00001   0.00048   1.90892
   A61        1.85606   0.00004  -0.00016   0.00038   0.00016   1.85622
   A62        2.31273   0.00003  -0.00029  -0.00225  -0.00249   2.31024
   A63        2.14323  -0.00017   0.00050   0.00224   0.00256   2.14580
   A64        1.82713   0.00014  -0.00019   0.00017   0.00002   1.82715
   A65        1.91596  -0.00041   0.00033   0.00066   0.00086   1.91682
   A66        2.24860   0.00015  -0.00103   0.00056  -0.00059   2.24802
   A67        2.11816   0.00026   0.00093  -0.00102  -0.00004   2.11812
   A68        1.90033   0.00024   0.00040  -0.00004   0.00031   1.90065
   A69        2.19001  -0.00001  -0.00020  -0.00023  -0.00038   2.18963
   A70        2.19275  -0.00023  -0.00019   0.00017  -0.00002   2.19273
   A71        1.91478  -0.00054  -0.00014  -0.00041  -0.00053   1.91425
   A72        2.18984   0.00043  -0.00032   0.00516   0.00435   2.19419
   A73        2.17803   0.00011   0.00038  -0.00431  -0.00347   2.17456
   A74        1.86655   0.00057  -0.00039  -0.00036  -0.00067   1.86588
   A75        2.25804  -0.00129  -0.00097  -0.00299  -0.00363   2.25440
   A76        2.15741   0.00072   0.00096   0.00461   0.00512   2.16254
   A77        1.94065  -0.00011   0.00010  -0.00081  -0.00065   1.94000
   A78        1.94002   0.00013  -0.00006   0.00055   0.00032   1.94034
   A79        1.92437   0.00002   0.00019  -0.00001   0.00015   1.92451
   A80        1.89175   0.00000  -0.00007  -0.00006  -0.00008   1.89166
   A81        1.87871   0.00002  -0.00010   0.00040   0.00038   1.87909
   A82        1.88633  -0.00007  -0.00008  -0.00005  -0.00010   1.88623
   A83        1.94897   0.00014   0.00083   0.00010   0.00102   1.94999
   A84        1.90993  -0.00011   0.00040   0.00124   0.00156   1.91149
   A85        1.90588   0.00010  -0.00075  -0.00076  -0.00154   1.90434
   A86        1.91658   0.00004  -0.00007   0.00084   0.00066   1.91723
   A87        1.92264  -0.00018  -0.00042  -0.00134  -0.00165   1.92099
   A88        1.85756   0.00001  -0.00004  -0.00008  -0.00010   1.85746
   A89        2.28306  -0.00004   0.00088   0.00077   0.00149   2.28454
   A90        2.17143   0.00000  -0.00073  -0.00083  -0.00130   2.17013
   A91        1.82850   0.00004  -0.00026   0.00037  -0.00002   1.82849
   A92        1.91538  -0.00027   0.00048  -0.00063  -0.00002   1.91536
   A93        2.24784   0.00006  -0.00080   0.00013  -0.00077   2.24706
   A94        2.11993   0.00021   0.00028   0.00068   0.00081   2.12074
   A95        1.89853   0.00016   0.00003  -0.00021  -0.00016   1.89837
   A96        2.19374  -0.00003  -0.00016  -0.00003  -0.00021   2.19353
   A97        2.19091  -0.00013   0.00019   0.00023   0.00037   2.19128
   A98        1.91117  -0.00036   0.00069   0.00055   0.00112   1.91229
   A99        2.19324   0.00019  -0.00054   0.00008  -0.00050   2.19274
   A100       2.17877   0.00017  -0.00004  -0.00063  -0.00063   2.17815
   A101       1.87119   0.00043  -0.00090  -0.00005  -0.00100   1.87018
   A102       2.19589  -0.00003   0.00108  -0.00994  -0.00838   2.18751
   A103       2.21355  -0.00040  -0.00014   0.00857   0.00783   2.22137
   A104       1.72663   0.00009   0.00016   0.00855   0.00802   1.73465
   A105       2.00601  -0.00043   0.00082  -0.00785  -0.00606   1.99996
   A106       2.29633   0.00052  -0.00238   0.00054  -0.00223   2.29410
   A107       2.13116  -0.00036   0.00315  -0.01190  -0.00736   2.12380
   A108       2.11808   0.00152  -0.00372   0.00729   0.00268   2.12076
   A109       2.03388  -0.00114   0.00062   0.00475   0.00473   2.03862
   A110       2.35820  -0.00112  -0.00184  -0.03920  -0.03729   2.32091
   A111       2.13739   0.00036  -0.00198  -0.00609  -0.00664   2.13075
   A112       2.07408  -0.00063   0.00178   0.00185   0.00294   2.07702
   A113       2.06488   0.00030  -0.00058   0.00793   0.00630   2.07118
   A114       1.95701   0.00197  -0.00116  -0.00554  -0.00725   1.94976
   A115       1.92068  -0.00110   0.00011  -0.00743  -0.00666   1.91402
   A116       1.90279  -0.00067  -0.00016   0.00362   0.00380   1.90658
   A117       1.83344  -0.00023   0.00552  -0.00803  -0.00078   1.83266
   A118       1.93933  -0.00041  -0.00285   0.00951   0.00531   1.94464
   A119       1.90947   0.00042  -0.00133   0.00766   0.00546   1.91493
   A120       2.11374  -0.00092   0.00606  -0.00781  -0.00246   2.11128
   A121       2.03634  -0.00029  -0.00295   0.00246  -0.00003   2.03631
   A122       2.13262   0.00121  -0.00282   0.00508   0.00246   2.13509
   A123       2.10949  -0.00132   0.00525  -0.01864  -0.01186   2.09763
   A124       2.06633   0.00009   0.00010  -0.00126  -0.00104   2.06529
   A125       2.15689   0.00019   0.00057   0.00135   0.00178   2.15867
   A126       2.05485  -0.00030  -0.00066  -0.00215  -0.00260   2.05226
   A127       1.92877  -0.00006  -0.00097   0.00101  -0.00006   1.92871
   A128       1.88826   0.00021  -0.00047   0.00057   0.00004   1.88830
   A129       1.92462  -0.00003   0.00031  -0.00301  -0.00240   1.92221
   A130       1.91075  -0.00006   0.00001  -0.00069  -0.00061   1.91013
   A131       1.90946   0.00000   0.00045   0.00180   0.00207   1.91152
   A132       1.90165  -0.00007   0.00068   0.00031   0.00096   1.90261
   A133       1.91509  -0.00063   0.00239  -0.00213   0.00048   1.91558
   A134       1.90125  -0.00031  -0.00012   0.00039   0.00021   1.90146
   A135       1.97069   0.00066  -0.00225  -0.00076  -0.00294   1.96775
   A136       1.87425   0.00041  -0.00111   0.00077  -0.00042   1.87383
   A137       1.89779  -0.00025   0.00134  -0.00018   0.00120   1.89900
   A138       1.90231   0.00011  -0.00020   0.00201   0.00158   1.90389
   A139       1.78019   0.00058   0.00132  -0.00182  -0.00052   1.77967
   A140       1.54244   0.00048  -0.00069   0.00690   0.00539   1.54784
   A141       1.68082   0.00006  -0.00327   0.00359   0.00005   1.68087
   A142       2.95468   0.00076  -0.00201   0.02502   0.02086   2.97555
   A143       1.63680  -0.00076  -0.00478  -0.00315  -0.00664   1.63016
   A144       1.63303   0.00004  -0.00092   0.00097  -0.00025   1.63278
   A145       1.59923  -0.00018  -0.00024   0.00493   0.00421   1.60344
   A146       1.50027  -0.00112  -0.00061  -0.01115  -0.01059   1.48969
   A147       1.46505   0.00007  -0.00111   0.01678   0.01440   1.47945
   A148       1.52388  -0.00002   0.00258  -0.00265  -0.00041   1.52347
   A149       1.58060  -0.00056   0.00526  -0.02708  -0.01942   1.56119
   A150       1.50260   0.00000   0.00006  -0.00586  -0.00455   1.49804
   A151       1.36925   0.00130   0.00492   0.01511   0.01701   1.38627
   A152       3.12997  -0.00206   0.01101   0.00040   0.01127   3.14124
   A153       3.41699  -0.00018  -0.00347  -0.00497  -0.00716   3.40983
   A154       3.22326   0.00055  -0.00396   0.01049   0.00544   3.22870
   A155       3.40609  -0.00215  -0.00309  -0.05834  -0.05586   3.35023
   A156       3.13289  -0.00017  -0.00148  -0.00039  -0.00101   3.13188
   A157       3.25195   0.00004  -0.00188   0.00812   0.00517   3.25712
    D1        3.12082   0.00007   0.00095  -0.00408  -0.00269   3.11813
    D2        1.01934  -0.00006   0.00027  -0.00197  -0.00144   1.01790
    D3       -1.00784  -0.00001   0.00067  -0.00104  -0.00013  -1.00796
    D4        1.02986   0.00011   0.00085  -0.00358  -0.00253   1.02733
    D5       -1.07162  -0.00002   0.00017  -0.00146  -0.00128  -1.07290
    D6       -3.09880   0.00003   0.00057  -0.00053   0.00003  -3.09876
    D7       -1.07341   0.00004   0.00098  -0.00470  -0.00325  -1.07665
    D8        3.10830  -0.00009   0.00030  -0.00258  -0.00200   3.10630
    D9        1.08112  -0.00004   0.00070  -0.00166  -0.00068   1.08044
   D10       -1.95871  -0.00026   0.00103   0.01149   0.01151  -1.94720
   D11        1.14393  -0.00010  -0.00515   0.02326   0.01596   1.15989
   D12        0.15586  -0.00008   0.00164   0.00924   0.01000   0.16585
   D13       -3.02469   0.00008  -0.00454   0.02101   0.01445  -3.01024
   D14        2.17821  -0.00018   0.00147   0.00824   0.00886   2.18708
   D15       -1.00234  -0.00003  -0.00471   0.02001   0.01332  -0.98901
   D16        3.10237   0.00048   0.00043  -0.00394  -0.00302   3.09935
   D17       -0.03928   0.00012  -0.00096  -0.00145  -0.00226  -0.04154
   D18       -0.00536   0.00034   0.00581  -0.01419  -0.00691  -0.01228
   D19        3.13617  -0.00002   0.00441  -0.01170  -0.00615   3.13001
   D20       -3.10895  -0.00036   0.00157  -0.00379  -0.00194  -3.11089
   D21        0.02790  -0.00013   0.00145  -0.00119   0.00032   0.02822
   D22        0.00281  -0.00024  -0.00317   0.00518   0.00145   0.00426
   D23        3.13966  -0.00001  -0.00329   0.00779   0.00372  -3.13981
   D24        0.00596  -0.00032  -0.00634   0.01807   0.00989   0.01585
   D25       -3.11998  -0.00034  -0.00217   0.01521   0.01134  -3.10864
   D26       -3.13557   0.00001  -0.00506   0.01577   0.00918  -3.12639
   D27        0.02168  -0.00001  -0.00089   0.01290   0.01064   0.03231
   D28        0.00083   0.00005  -0.00070   0.00606   0.00478   0.00561
   D29       -3.14049   0.00022   0.00033  -0.00418  -0.00345   3.13924
   D30       -3.13600  -0.00018  -0.00058   0.00344   0.00251  -3.13349
   D31        0.00586  -0.00001   0.00045  -0.00680  -0.00572   0.00014
   D32       -0.00409   0.00016   0.00424  -0.01458  -0.00887  -0.01297
   D33        3.12154   0.00021   0.00025  -0.01150  -0.01021   3.11133
   D34        3.13722  -0.00001   0.00320  -0.00407  -0.00043   3.13679
   D35       -0.02033   0.00004  -0.00079  -0.00099  -0.00177  -0.02210
   D36        1.80188  -0.00006  -0.00708   0.06494   0.05163   1.85351
   D37       -2.85290   0.00007  -0.00804   0.06741   0.05252  -2.80038
   D38        0.17833   0.00003  -0.00616   0.05930   0.04735   0.22569
   D39       -2.08333   0.00011  -0.00753   0.11161   0.09353  -1.98980
   D40       -1.33101   0.00010  -0.00560   0.06533   0.05265  -1.27836
   D41       -1.32077  -0.00011  -0.00217   0.06139   0.05332  -1.26745
   D42        0.30764   0.00003  -0.00313   0.06387   0.05420   0.36185
   D43       -2.94431  -0.00001  -0.00125   0.05575   0.04904  -2.89528
   D44        1.07721   0.00007  -0.00261   0.10806   0.09522   1.17242
   D45        1.82952   0.00006  -0.00069   0.06178   0.05433   1.88386
   D46        1.08709   0.00005  -0.00161   0.00446   0.00240   1.08949
   D47       -3.07939   0.00008  -0.00167   0.00389   0.00182  -3.07757
   D48       -1.02488  -0.00009  -0.00119   0.00297   0.00144  -1.02344
   D49       -1.01617   0.00006  -0.00165   0.00417   0.00217  -1.01401
   D50        1.10054   0.00008  -0.00172   0.00360   0.00158   1.10212
   D51       -3.12814  -0.00008  -0.00123   0.00268   0.00121  -3.12694
   D52       -3.10555   0.00005  -0.00180   0.00440   0.00215  -3.10340
   D53       -0.98884   0.00008  -0.00186   0.00383   0.00156  -0.98727
   D54        1.06567  -0.00008  -0.00138   0.00291   0.00119   1.06685
   D55       -1.04722  -0.00019  -0.00346  -0.00836  -0.01104  -1.05827
   D56        1.06988   0.00001  -0.00305  -0.01015  -0.01222   1.05766
   D57       -3.12879   0.00012  -0.00321  -0.00900  -0.01137  -3.14016
   D58        3.10690  -0.00014  -0.00312  -0.00684  -0.00929   3.09761
   D59       -1.05919   0.00006  -0.00270  -0.00863  -0.01046  -1.06965
   D60        1.02533   0.00017  -0.00286  -0.00749  -0.00962   1.01571
   D61        1.07580  -0.00017  -0.00348  -0.00848  -0.01111   1.06468
   D62       -3.09029   0.00003  -0.00306  -0.01027  -0.01228  -3.10257
   D63       -1.00578   0.00014  -0.00322  -0.00912  -0.01144  -1.01722
   D64       -1.00730   0.00121   0.02153   0.05262   0.06885  -0.93845
   D65        2.13876  -0.00081  -0.00920  -0.01460  -0.02233   2.11642
   D66        3.13834   0.00101   0.02176   0.05365   0.07000  -3.07484
   D67        0.00121  -0.00100  -0.00897  -0.01357  -0.02118  -0.01997
   D68        1.08214   0.00122   0.02177   0.05635   0.07247   1.15461
   D69       -2.05499  -0.00080  -0.00896  -0.01086  -0.01871  -2.07370
   D70       -3.04779   0.00138   0.01174   0.04956   0.05636  -2.99143
   D71        0.09823  -0.00061  -0.01873  -0.01713  -0.03419   0.06404
   D72       -0.02513   0.00077   0.00602   0.06025   0.06032   0.03520
   D73        2.24774   0.00068   0.01022   0.08022   0.08202   2.32976
   D74       -1.05989  -0.00003   0.00089  -0.00344  -0.00238  -1.06227
   D75        1.07575  -0.00005   0.00061  -0.00393  -0.00305   1.07269
   D76        3.09788  -0.00001   0.00054  -0.00369  -0.00284   3.09504
   D77        3.13711   0.00003   0.00073  -0.00037   0.00043   3.13755
   D78       -1.01043   0.00002   0.00045  -0.00087  -0.00024  -1.01067
   D79        1.01170   0.00006   0.00038  -0.00063  -0.00003   1.01167
   D80        1.04927  -0.00002   0.00066  -0.00238  -0.00152   1.04775
   D81       -3.09828  -0.00003   0.00039  -0.00288  -0.00219  -3.10047
   D82       -1.07614   0.00001   0.00032  -0.00264  -0.00198  -1.07812
   D83        0.08851   0.00025   0.00088   0.11520   0.10473   0.19324
   D84       -3.03638   0.00017  -0.00062   0.10034   0.08987  -2.94650
   D85       -2.04445   0.00037   0.00070   0.11723   0.10626  -1.93819
   D86        1.11385   0.00029  -0.00080   0.10237   0.09140   1.20525
   D87        2.21044   0.00031   0.00090   0.11615   0.10544   2.31588
   D88       -0.91445   0.00023  -0.00060   0.10129   0.09058  -0.82386
   D89       -3.12080  -0.00015   0.00129  -0.01566  -0.01256  -3.13336
   D90        0.05351  -0.00015  -0.00233  -0.02255  -0.02248   0.03102
   D91        0.00628  -0.00008   0.00261  -0.00272   0.00035   0.00663
   D92       -3.10260  -0.00009  -0.00101  -0.00962  -0.00957  -3.11217
   D93        3.12353   0.00015  -0.00088   0.01462   0.01215   3.13568
   D94       -0.03234   0.00004  -0.00017   0.00794   0.00698  -0.02536
   D95       -0.00533   0.00008  -0.00199   0.00332   0.00083  -0.00450
   D96        3.12198  -0.00002  -0.00128  -0.00335  -0.00434   3.11764
   D97       -0.00498   0.00004  -0.00230   0.00113  -0.00143  -0.00641
   D98       -3.09492  -0.00006  -0.00082  -0.02656  -0.02455  -3.11947
   D99        3.10677   0.00005   0.00094   0.00746   0.00762   3.11439
   D100       0.01683  -0.00005   0.00242  -0.02024  -0.01551   0.00132
   D101       0.00246  -0.00006   0.00064  -0.00278  -0.00178   0.00068
   D102      -3.10527  -0.00031  -0.00081  -0.01664  -0.01565  -3.12093
   D103      -3.12482   0.00004  -0.00007   0.00391   0.00340  -3.12142
   D104       0.05063  -0.00021  -0.00152  -0.00995  -0.01047   0.04016
   D105       0.00149   0.00001   0.00100   0.00102   0.00194   0.00343
   D106       3.09514   0.00003  -0.00110   0.02645   0.02323   3.11838
   D107       3.10950   0.00027   0.00249   0.01499   0.01581   3.12532
   D108      -0.08003   0.00029   0.00039   0.04043   0.03710  -0.04293
   D109       0.02962   0.00032  -0.00129  -0.07017  -0.06435  -0.03473
   D110      -1.52538  -0.00022  -0.00061  -0.07733  -0.06979  -1.59517
   D111       1.71904   0.00038  -0.00485  -0.06552  -0.06341   1.65562
   D112      -2.98553  -0.00021   0.00063  -0.09334  -0.08354  -3.06907
   D113      -3.05264   0.00023   0.00090  -0.10180  -0.09080   3.13975
   D114       1.67555  -0.00031   0.00158  -0.10896  -0.09623   1.57931
   D115      -1.36322   0.00029  -0.00266  -0.09715  -0.08986  -1.45308
   D116       0.21540  -0.00030   0.00282  -0.12497  -0.10999   0.10541
   D117      -1.06297   0.00003   0.00029   0.00195   0.00213  -1.06084
   D118       3.09450  -0.00004  -0.00046  -0.00002  -0.00045   3.09405
   D119       1.06763  -0.00004  -0.00022  -0.00019  -0.00034   1.06729
   D120       1.04630   0.00005   0.00024   0.00169   0.00180   1.04810
   D121      -1.07941  -0.00002  -0.00051  -0.00028  -0.00078  -1.08020
   D122      -3.10629  -0.00002  -0.00027  -0.00045  -0.00067  -3.10696
   D123       3.13782   0.00005   0.00022   0.00198   0.00198   3.13980
   D124       1.01211  -0.00001  -0.00052   0.00001  -0.00060   1.01150
   D125      -1.01477  -0.00001  -0.00028  -0.00016  -0.00049  -1.01526
   D126       0.22252   0.00011   0.00022  -0.00292  -0.00250   0.22002
   D127      -2.89440  -0.00012   0.00234  -0.02187  -0.01749  -2.91188
   D128       2.34440   0.00008   0.00124  -0.00071   0.00061   2.34501
   D129      -0.77252  -0.00014   0.00337  -0.01966  -0.01437  -0.78690
   D130      -1.89840   0.00001   0.00091  -0.00110  -0.00009  -1.89850
   D131       1.26786  -0.00022   0.00303  -0.02005  -0.01508   1.25278
   D132      -3.12247   0.00028  -0.00314   0.00405   0.00044  -3.12203
   D133       0.02850  -0.00018   0.00008  -0.01843  -0.01645   0.01205
   D134      -0.00193   0.00047  -0.00491   0.02020   0.01322   0.01129
   D135      -3.13415   0.00001  -0.00169  -0.00228  -0.00367  -3.13781
   D136       3.12100  -0.00008   0.00223  -0.00186   0.00067   3.12166
   D137      -0.01997   0.00007  -0.00103   0.00364   0.00232  -0.01764
   D138      -0.00128  -0.00025   0.00392  -0.01670  -0.01107  -0.01236
   D139       3.14094  -0.00010   0.00066  -0.01120  -0.00942   3.13152
   D140       0.00451  -0.00053   0.00418  -0.01649  -0.01064  -0.00613
   D141       3.07331  -0.00057   0.00277  -0.03620  -0.02950   3.04381
   D142       3.13754  -0.00011   0.00122   0.00405   0.00480  -3.14085
   D143      -0.07685  -0.00015  -0.00019  -0.01566  -0.01406  -0.09091
   D144       0.00418  -0.00007  -0.00149   0.00716   0.00493   0.00911
   D145      -3.13560   0.00023  -0.00429   0.00690   0.00194  -3.13366
   D146      -3.13804  -0.00022   0.00175   0.00167   0.00327  -3.13476
   D147       0.00536   0.00008  -0.00105   0.00141   0.00029   0.00565
   D148      -0.00528   0.00036  -0.00160   0.00552   0.00337  -0.00191
   D149      -3.07312   0.00039  -0.00040   0.02650   0.02359  -3.04953
   D150       3.13452   0.00006   0.00116   0.00577   0.00633   3.14085
   D151       0.06668   0.00009   0.00236   0.02675   0.02655   0.09323
   D152      -1.51025  -0.00004   0.00189   0.02064   0.02062  -1.48963
   D153       0.26863   0.00057   0.00324   0.01920   0.02042   0.28905
   D154       1.76174  -0.00056   0.00229   0.00904   0.01079   1.77253
   D155       3.13470   0.00075   0.00665   0.02405   0.02752  -3.12096
   D156       1.54444  -0.00005   0.00033  -0.00347  -0.00261   1.54184
   D157      -2.95986   0.00055   0.00168  -0.00491  -0.00281  -2.96267
   D158      -1.46676  -0.00058   0.00073  -0.01507  -0.01243  -1.47918
   D159      -0.09379   0.00073   0.00509  -0.00006   0.00430  -0.08950
   D160       1.74858   0.00063   0.00173   0.00783   0.00847   1.75705
   D161      -0.03620   0.00006   0.00050   0.00889   0.00849  -0.02772
   D162      -1.53673   0.00120   0.00147   0.02076   0.01968  -1.51704
   D163      -2.90481  -0.00014  -0.00290   0.00381   0.00129  -2.90352
   D164      -0.51819   0.00041   0.00320   0.00299   0.00560  -0.51260
   D165      -2.30298  -0.00016   0.00198   0.00405   0.00561  -2.29737
   D166       2.47968   0.00098   0.00295   0.01592   0.01681   2.49649
   D167       1.11160  -0.00036  -0.00142  -0.00103  -0.00159   1.11001
   D168       0.67479   0.00025  -0.01071   0.10260   0.08071   0.75550
   D169      -2.45496  -0.00081  -0.00563   0.08786   0.07208  -2.38288
   D170       0.08549  -0.00092   0.03328  -0.01688   0.01669   0.10217
   D171       3.09941  -0.00060   0.02921   0.01801   0.04416  -3.13962
   D172      -3.06741   0.00011   0.02857  -0.00278   0.02492  -3.04249
   D173      -0.05349   0.00042   0.02450   0.03210   0.05239  -0.00110
   D174      -1.25876   0.00048   0.00026   0.01225   0.01152  -1.24724
   D175       0.78847   0.00044   0.00021   0.01219   0.01141   0.79988
   D176       2.90442   0.00080  -0.00170   0.01452   0.01163   2.91605
   D177       1.89405  -0.00052   0.00506  -0.00160   0.00337   1.89742
   D178      -2.34191  -0.00056   0.00501  -0.00166   0.00327  -2.33864
   D179      -0.22596  -0.00020   0.00309   0.00067   0.00348  -0.22248
   D180       0.81022  -0.00002  -0.01224  -0.14649  -0.14377   0.66645
   D181      -3.05728   0.00019  -0.01180  -0.10249  -0.10403   3.12187
   D182       1.58485   0.00003  -0.01161  -0.10340  -0.10369   1.48116
   D183      -1.45867   0.00005  -0.01287  -0.09573  -0.09831  -1.55698
   D184       0.04050   0.00020  -0.01221  -0.09578  -0.09891  -0.05840
   D185      -1.47945  -0.00074  -0.00976  -0.03542  -0.04261  -1.52206
   D186       0.55446  -0.00052  -0.00349  -0.05350  -0.05211   0.50235
   D187       2.64872  -0.00108  -0.00505  -0.04638  -0.04714   2.60158
   D188       1.78917  -0.00099  -0.00589  -0.06971  -0.06976   1.71940
   D189      -2.46011  -0.00076   0.00038  -0.08779  -0.07927  -2.53937
   D190      -0.36584  -0.00133  -0.00118  -0.08067  -0.07429  -0.44014
   D191       0.96049  -0.00055  -0.01868  -0.03518  -0.05137   0.90913
   D192      -2.21385  -0.00052  -0.01186  -0.04442  -0.05210  -2.26595
   D193      -1.12528  -0.00014  -0.02192  -0.01826  -0.03902  -1.16430
   D194       1.98356  -0.00011  -0.01511  -0.02750  -0.03976   1.94381
   D195       3.09485  -0.00030  -0.02208  -0.02755  -0.04781   3.04704
   D196      -0.07950  -0.00027  -0.01526  -0.03679  -0.04854  -0.12803
   D197       0.84746   0.00063   0.00773   0.04376   0.04811   0.89557
   D198      -2.25955   0.00063   0.00055   0.05359   0.04894  -2.21061
   D199       0.01534  -0.00007  -0.00594  -0.01584  -0.02042  -0.00507
   D200      -3.01519   0.00010  -0.00739   0.00667  -0.00163  -3.01682
   D201       3.12380  -0.00008   0.00141  -0.02546  -0.02126   3.10254
   D202       0.09327   0.00009  -0.00005  -0.00294  -0.00247   0.09080
   D203       2.05905  -0.00022   0.01029  -0.01930  -0.00558   2.05346
   D204      -2.68489   0.00030   0.00952  -0.01240   0.00012  -2.68477
   D205       0.38227  -0.00033   0.01306  -0.02276  -0.00581   0.37646
   D206      -1.21251   0.00034   0.00836   0.00485   0.01438  -1.19813
   D207      -2.19816  -0.00003   0.00218   0.01296   0.01383  -2.18433
   D208      -0.10648  -0.00001   0.00132   0.01306   0.01307  -0.09341
   D209       1.97169   0.00002   0.00204   0.01203   0.01286   1.98455
   D210       1.05381   0.00011   0.00064   0.03528   0.03240   1.08621
   D211      -3.13769   0.00014  -0.00021   0.03539   0.03164  -3.10605
   D212      -1.05952   0.00016   0.00050   0.03435   0.03143  -1.02809
         Item               Value     Threshold  Converged?
 Maximum Force            0.002401     0.000450     NO 
 RMS     Force            0.000479     0.000300     NO 
 Maximum Displacement     0.488701     0.001800     NO 
 RMS     Displacement     0.080477     0.001200     NO 
 Predicted change in Energy=-1.008330D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.133429    3.159378   -2.939411
      2          6           0        3.637453    1.727068   -3.276559
      3          6           0        2.302262    1.394381   -2.668265
      4          6           0        1.928365    0.508459   -1.666998
      5          7           0        1.110996    2.033382   -3.047005
      6          6           0        0.083814    1.531073   -2.279545
      7          7           0        0.548943    0.610781   -1.424627
      8          6           0        5.290642    1.408232    0.418674
      9          6           0        5.906433    0.502511    1.506503
     10          6           0        5.416916   -0.966086    1.413963
     11          6           0        3.909529   -1.043485    1.587893
     12          8           0        3.311437   -0.542025    2.579109
     13          8           0        3.238618   -1.599443    0.547431
     14          6           0       -0.320695    5.302839    2.220632
     15          6           0       -0.877420    4.319851    3.272591
     16          6           0       -1.021560    2.916410    2.745699
     17          6           0       -0.574631    2.303511    1.584615
     18          7           0       -1.713436    1.908392    3.436838
     19          6           0       -1.672391    0.750865    2.695003
     20          7           0       -0.989068    0.964327    1.564011
     21          6           0       -4.838603    3.427872   -1.339408
     22          6           0       -5.120857    2.081640   -2.043664
     23          6           0       -4.058231    1.060993   -1.740356
     24          6           0       -3.048891    1.057581   -0.792717
     25          7           0       -3.900614   -0.149467   -2.435643
     26          6           0       -2.820394   -0.822821   -1.913004
     27          7           0       -2.289558   -0.110938   -0.915318
     28          1           0        5.117987    3.336932   -3.387563
     29          1           0        4.220593    3.293626   -1.855341
     30          1           0        3.449726    3.928191   -3.324799
     31          1           0        4.365963    0.998196   -2.905812
     32          1           0        3.599823    1.601503   -4.368979
     33          1           0        2.551174   -0.179683   -1.118231
     34          1           0        1.025825    2.744155   -3.761913
     35          1           0       -0.941084    1.852892   -2.365560
     36          1           0        4.199655    1.465328    0.523775
     37          1           0        5.521339    1.027235   -0.586318
     38          1           0        5.689333    2.428667    0.491813
     39          1           0        7.001721    0.512951    1.421752
     40          1           0        5.650439    0.894059    2.498927
     41          1           0        5.687844   -1.410012    0.450436
     42          1           0        5.886883   -1.557548    2.211405
     43          1           0        0.678600    4.999341    1.885067
     44          1           0       -0.238300    6.307788    2.648895
     45          1           0       -0.978053    5.360300    1.344194
     46          1           0       -0.217987    4.318391    4.153491
     47          1           0       -1.857233    4.682039    3.619522
     48          1           0        0.020041    2.718398    0.788501
     49          1           0       -2.154181    2.013426    4.342067
     50          1           0       -2.133374   -0.185406    2.963896
     51          1           0       -4.816247    3.307368   -0.249686
     52          1           0       -3.878231    3.849326   -1.660627
     53          1           0       -5.624617    4.152886   -1.577626
     54          1           0       -5.185834    2.241695   -3.130244
     55          1           0       -6.105201    1.707820   -1.724895
     56          1           0       -2.818859    1.801537   -0.052825
     57          1           0       -4.483615   -0.473129   -3.197207
     58          1           0       -2.453267   -1.778074   -2.249875
     59          8           0        0.899719   -1.180305    1.088486
     60          1           0        1.103553   -0.685043    1.911598
     61          1           0        2.142607   -1.471572    0.696042
     62          6           0       -2.550115   -3.186400    1.417794
     63          8           0       -2.140845   -1.997842    1.541668
     64          7           0       -1.708903   -4.203721    1.028742
     65          6           0       -0.260272   -3.998336    0.855839
     66          6           0        0.078493   -3.506095   -0.557035
     67          8           0       -0.511204   -2.496451   -1.057141
     68          7           0        1.057892   -4.175239   -1.216863
     69          1           0        0.081936   -3.198260    1.525222
     70          1           0        0.266761   -4.928487    1.092300
     71          1           0       -2.080631   -5.141821    0.940711
     72          1           0        1.511240   -4.951313   -0.747025
     73          6           0        1.610434   -3.745557   -2.510563
     74          1           0        1.538618   -4.554690   -3.246588
     75          1           0        1.034813   -2.885960   -2.858325
     76          1           0        2.659038   -3.449199   -2.393217
     77          6           0       -4.000105   -3.560539    1.688256
     78          1           0       -4.200583   -3.512326    2.765044
     79          1           0       -4.653075   -2.828421    1.201107
     80          1           0       -4.253230   -4.562432    1.326677
     81         29           0       -0.618245   -0.522236    0.115628
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0931109      0.0753550      0.0639031
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5166.9836762678 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34029 LenP2D=  123452.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999756   -0.008035    0.001391   -0.020527 Ang=  -2.53 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47555243     A.U. after   20 cycles
            NFock= 20  Conv=0.45D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7518 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7518,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34029 LenP2D=  123452.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000073377    0.000258819    0.000137230
      3        6          -0.000167961   -0.000034734   -0.000552043
      4        6          -0.000488974   -0.000285902    0.000602854
      5        7          -0.000005156    0.000274893    0.000450224
      6        6          -0.000045444   -0.000969036    0.001077155
      7        7          -0.000865791    0.001211238   -0.002085640
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000447780    0.000051152    0.000201843
     10        6           0.000064815    0.002022158    0.000095962
     11        6          -0.000080506   -0.006238037   -0.000666920
     12        8           0.000210849    0.002298043   -0.000272078
     13        8           0.000082058    0.000863457   -0.000144501
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000247954    0.000067083    0.000171051
     16        6          -0.000193229   -0.000372299   -0.000148813
     17        6          -0.000605233   -0.000408769   -0.001257148
     18        7          -0.000064448    0.000193022   -0.000400896
     19        6           0.000486490    0.000087004    0.000238737
     20        7           0.000958426    0.001310447    0.002109306
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000216475    0.000095017    0.000395438
     23        6           0.000236347   -0.000055204    0.000253620
     24        6          -0.000302369   -0.000366363   -0.000859166
     25        7          -0.000152588   -0.000215496   -0.000175565
     26        6           0.000417118    0.002122261    0.000074671
     27        7           0.001256073   -0.001011621    0.000861017
     28        1          -0.000110561    0.000088132   -0.000099681
     29        1          -0.000056664   -0.000037289   -0.000151967
     30        1          -0.000018504    0.000102604    0.000024044
     31        1          -0.000126048    0.000214656    0.000018430
     32        1           0.000086932   -0.000068319    0.000001311
     33        1          -0.000476172   -0.000164936    0.000717075
     34        1           0.000072156   -0.000003317    0.000036093
     35        1          -0.000102762    0.000004564   -0.000261945
     36        1          -0.000040962    0.000075507   -0.000069386
     37        1           0.000095330    0.000021727   -0.000051991
     38        1          -0.000101024    0.000025075    0.000081308
     39        1          -0.000017098    0.000118936   -0.000028998
     40        1          -0.000040779    0.000044514   -0.000061872
     41        1          -0.000141629    0.000219998    0.000011277
     42        1          -0.000470947   -0.000146095    0.000033988
     43        1           0.000051821   -0.000110548    0.000034140
     44        1          -0.000119955   -0.000028769    0.000036078
     45        1           0.000023487    0.000082820   -0.000048962
     46        1          -0.000191694   -0.000066712   -0.000271334
     47        1          -0.000024127    0.000187716    0.000142407
     48        1          -0.000119017   -0.000210288   -0.000198716
     49        1           0.000164473    0.000034134   -0.000153319
     50        1          -0.000218520    0.000253681    0.000113477
     51        1           0.000055291    0.000023066    0.000040094
     52        1           0.000085448   -0.000026558    0.000026428
     53        1          -0.000019915   -0.000038889   -0.000011314
     54        1          -0.000113786   -0.000087936    0.000146225
     55        1           0.000086617    0.000118720   -0.000167282
     56        1          -0.000216284   -0.000239208    0.000654056
     57        1          -0.000238205   -0.000052294   -0.000170414
     58        1          -0.000364563   -0.000276634   -0.000162891
     59        8          -0.000473143   -0.002225557   -0.001947898
     60        1           0.001396944    0.000355348    0.001239974
     61        1           0.000915841    0.001830704    0.000125221
     62        6          -0.001035084    0.000646963   -0.003051674
     63        8           0.000978919    0.000239951    0.002964822
     64        7          -0.001254907   -0.001205538    0.005184427
     65        6           0.003969468   -0.001602943   -0.002503056
     66        6          -0.002793379    0.001379217   -0.000670355
     67        8           0.001486371   -0.002421431    0.000462350
     68        7           0.000187148    0.000698292    0.000854492
     69        1           0.000310294   -0.000396771   -0.000132825
     70        1           0.000296283    0.000317723    0.000705217
     71        1           0.000122926   -0.000446149   -0.000589902
     72        1          -0.000086073    0.000005044   -0.000112892
     73        6          -0.000376666   -0.000296303   -0.000026550
     74        1          -0.000061479   -0.000041795    0.000103693
     75        1          -0.000127978   -0.000167800   -0.000066883
     76        1           0.000009949   -0.000018416   -0.000067748
     77        6          -0.000675195    0.000073326   -0.001425689
     78        1          -0.000529870    0.000488675    0.000105315
     79        1          -0.000390042    0.000500074   -0.000065444
     80        1           0.000611620    0.000394004    0.000441686
     81       29          -0.001984063    0.001487111   -0.001602641
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006238037 RMS     0.000926279

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003842672 RMS     0.000530415
 Search for a local minimum.
 Step number  11 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11
 DE= -6.25D-04 DEPred=-1.01D-03 R= 6.20D-01
 TightC=F SS=  1.41D+00  RLast= 5.78D-01 DXNew= 3.4241D+00 1.7348D+00
 Trust test= 6.20D-01 RLast= 5.78D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00173   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00255   0.00363   0.00494   0.00535   0.00577
     Eigenvalues ---    0.00709   0.00743   0.00784   0.00817   0.00834
     Eigenvalues ---    0.01045   0.01157   0.01206   0.01356   0.01367
     Eigenvalues ---    0.01385   0.01416   0.01584   0.01623   0.01640
     Eigenvalues ---    0.01663   0.01693   0.01786   0.01828   0.01830
     Eigenvalues ---    0.01837   0.01937   0.01940   0.02006   0.02055
     Eigenvalues ---    0.02079   0.02126   0.02156   0.02236   0.02266
     Eigenvalues ---    0.02286   0.02333   0.02345   0.03057   0.03156
     Eigenvalues ---    0.03311   0.03366   0.03455   0.03587   0.03915
     Eigenvalues ---    0.04016   0.04180   0.04368   0.04566   0.04823
     Eigenvalues ---    0.05110   0.05337   0.05378   0.05389   0.05390
     Eigenvalues ---    0.05393   0.05419   0.05432   0.05481   0.05514
     Eigenvalues ---    0.05522   0.05531   0.05683   0.05807   0.06153
     Eigenvalues ---    0.06905   0.06967   0.07338   0.07419   0.07611
     Eigenvalues ---    0.07675   0.08015   0.08275   0.08427   0.09109
     Eigenvalues ---    0.09237   0.09403   0.09510   0.09548   0.09642
     Eigenvalues ---    0.09906   0.10257   0.11698   0.12014   0.12305
     Eigenvalues ---    0.12492   0.12696   0.12844   0.12972   0.13115
     Eigenvalues ---    0.13512   0.14034   0.14460   0.15514   0.15880
     Eigenvalues ---    0.15928   0.15955   0.15990   0.15995   0.15997
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16007   0.16019
     Eigenvalues ---    0.16069   0.16099   0.16136   0.16590   0.17305
     Eigenvalues ---    0.17983   0.18165   0.18988   0.20181   0.21514
     Eigenvalues ---    0.21689   0.21881   0.22082   0.22313   0.22435
     Eigenvalues ---    0.22818   0.22891   0.22971   0.23506   0.23549
     Eigenvalues ---    0.23760   0.24385   0.24780   0.24935   0.25056
     Eigenvalues ---    0.25134   0.25385   0.25804   0.26130   0.27207
     Eigenvalues ---    0.27522   0.28041   0.28069   0.28196   0.28361
     Eigenvalues ---    0.30018   0.30330   0.31229   0.31442   0.31521
     Eigenvalues ---    0.31770   0.33603   0.33654   0.33656   0.33661
     Eigenvalues ---    0.33661   0.33814   0.33838   0.33861   0.33897
     Eigenvalues ---    0.33906   0.33969   0.33977   0.33997   0.34031
     Eigenvalues ---    0.34048   0.34054   0.34085   0.34099   0.34103
     Eigenvalues ---    0.34163   0.34166   0.34169   0.34179   0.34181
     Eigenvalues ---    0.34215   0.34218   0.34244   0.34266   0.34638
     Eigenvalues ---    0.34817   0.35264   0.35920   0.36091   0.36250
     Eigenvalues ---    0.36329   0.36354   0.36386   0.36473   0.39250
     Eigenvalues ---    0.39574   0.39998   0.42387   0.42495   0.42681
     Eigenvalues ---    0.45117   0.45185   0.45347   0.45519   0.45587
     Eigenvalues ---    0.45592   0.45662   0.45667   0.47089   0.48556
     Eigenvalues ---    0.49164   0.49288   0.51368   0.53400   0.54820
     Eigenvalues ---    0.54919   0.55096   0.55503   0.71616   0.78269
     Eigenvalues ---    0.795301000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-3.49065919D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.79690    0.26212   -0.03506   -0.42370    0.39974
 Iteration  1 RMS(Cart)=  0.05901971 RMS(Int)=  0.00091189
 Iteration  2 RMS(Cart)=  0.00173181 RMS(Int)=  0.00054281
 New curvilinear step failed, DQL= 1.87D-05 SP=-4.68D-02.
 ITry= 1 IFail=1 DXMaxC= 4.20D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05455948 RMS(Int)=  0.00082836
 Iteration  2 RMS(Cart)=  0.00140516 RMS(Int)=  0.00055903
 New curvilinear step failed, DQL= 1.26D-05 SP=-5.96D-02.
 ITry= 2 IFail=1 DXMaxC= 3.82D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05025106 RMS(Int)=  0.00076311
 Iteration  2 RMS(Cart)=  0.00113138 RMS(Int)=  0.00057172
 New curvilinear step failed, DQL= 7.75D-06 SP=-7.39D-02.
 ITry= 3 IFail=1 DXMaxC= 3.45D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04613918 RMS(Int)=  0.00071330
 Iteration  2 RMS(Cart)=  0.00090528 RMS(Int)=  0.00058061
 New curvilinear step failed, DQL= 4.24D-06 SP=-1.00D-01.
 ITry= 4 IFail=1 DXMaxC= 3.08D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04228275 RMS(Int)=  0.00067585
 Iteration  2 RMS(Cart)=  0.00072062 RMS(Int)=  0.00058554
 New curvilinear step failed, DQL= 2.18D-06 SP=-1.38D-01.
 ITry= 5 IFail=1 DXMaxC= 2.71D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03875896 RMS(Int)=  0.00064788
 Iteration  2 RMS(Cart)=  0.00057237 RMS(Int)=  0.00058638
 New curvilinear step failed, DQL= 1.37D-06 SP=-1.64D-01.
 ITry= 6 IFail=1 DXMaxC= 2.36D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03566649 RMS(Int)=  0.00062722
 Iteration  2 RMS(Cart)=  0.00046272 RMS(Int)=  0.00058305
 New curvilinear step failed, DQL= 9.13D-07 SP=-2.10D-01.
 ITry= 7 IFail=1 DXMaxC= 2.01D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03312637 RMS(Int)=  0.00061284
 Iteration  2 RMS(Cart)=  0.00041162 RMS(Int)=  0.00057549
 New curvilinear step failed, DQL= 1.53D-06 SP=-1.26D-01.
 ITry= 8 IFail=1 DXMaxC= 1.66D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03127440 RMS(Int)=  0.00060508
 Iteration  2 RMS(Cart)=  0.00045257 RMS(Int)=  0.00056368
 New curvilinear step failed, DQL= 3.88D-06 SP=-5.67D-02.
 ITry= 9 IFail=1 DXMaxC= 1.64D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03023834 RMS(Int)=  0.00060570
 Iteration  2 RMS(Cart)=  0.00059247 RMS(Int)=  0.00054765
 New curvilinear step failed, DQL= 7.29D-06 SP=-3.13D-02.
 ITry=10 IFail=1 DXMaxC= 1.80D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01183097 RMS(Int)=  0.01255420 XScale=  5.00246743
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01183163 RMS(Int)=  0.00942271 XScale=  2.50076647
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01183508 RMS(Int)=  0.00629758 XScale=  1.66692007
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01184614 RMS(Int)=  0.00319566 XScale=  1.25005030
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01188785 RMS(Int)=  0.00060214 XScale=  0.99995743
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00062930 RMS(Int)=  0.00054048 XScale=  1.00013850
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000728 RMS(Int)=  0.00054043 XScale=  1.00024535
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00000729 RMS(Int)=  0.00054038 XScale=  1.00035266
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00000730 RMS(Int)=  0.00054035 XScale=  1.00046055
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00000733 RMS(Int)=  0.00054032 XScale=  1.00056922
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00000738 RMS(Int)=  0.00054032 XScale=  1.00067919
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00000047 RMS(Int)=  0.00054032 XScale=  1.00067995
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000001 RMS(Int)=  0.00054032 XScale=  1.00067985
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001565 RMS(Int)=  0.00001938 XScale=  5.06837888
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001566 RMS(Int)=  0.00001478 XScale=  2.53435628
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001567 RMS(Int)=  0.00001029 XScale=  1.68969342
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001569 RMS(Int)=  0.00000621 XScale=  1.26737442
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001574 RMS(Int)=  0.00000402 XScale=  1.01400100
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000024 RMS(Int)=  0.00000402 XScale=  1.01404649
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62597  -0.00069   0.00000   0.00000  -0.00002  -8.62599
    Y1       -5.90251   0.00024   0.00000   0.00000   0.00001  -5.90250
    Z1       -4.88164   0.00015   0.00000   0.00000  -0.00002  -4.88166
    X8      -10.12299   0.00011   0.00000   0.00000  -0.00001 -10.12299
    Y8       -0.74184   0.00026   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32694  -0.00008   0.00000   0.00000   0.00001   0.32695
   X14       -1.25142  -0.00017   0.00000   0.00000   0.00001  -1.25140
   Y14       -8.93547  -0.00002   0.00000   0.00000   0.00001  -8.93547
   Z14        6.01582  -0.00006   0.00000   0.00000   0.00000   6.01582
   X21        7.85809   0.00036   0.00000   0.00000   0.00002   7.85811
   Y21       -8.93912   0.00007   0.00000   0.00000  -0.00001  -8.93913
   Z21       -0.89221   0.00023   0.00000   0.00000   0.00001  -0.89220
    R1        2.93436  -0.00037   0.00036  -0.00065  -0.00010   2.93426
    R2        2.07157   0.00013   0.00001   0.00027   0.00027   2.07185
    R3        2.07081  -0.00015   0.00002  -0.00042  -0.00041   2.07040
    R4        2.07616  -0.00010  -0.00003  -0.00032  -0.00035   2.07581
    R5        2.84304  -0.00045   0.00045  -0.00106  -0.00078   2.84226
    R6        2.06960   0.00025   0.00006   0.00053   0.00059   2.07019
    R7        2.07918   0.00001   0.00004  -0.00002   0.00002   2.07921
    R8        2.62338   0.00009   0.00014  -0.00008   0.00029   2.62368
    R9        2.65295  -0.00010   0.00001   0.00015  -0.00002   2.65293
   R10        2.65372   0.00049   0.00018   0.00099   0.00122   2.65494
   R11        2.03755   0.00029   0.00001   0.00056   0.00058   2.03813
   R12        2.60235  -0.00045   0.00017  -0.00123  -0.00136   2.60099
   R13        1.91184  -0.00002   0.00001  -0.00004  -0.00004   1.91181
   R14        2.53122   0.00009   0.00010   0.00050   0.00059   2.53181
   R15        2.03651  -0.00010  -0.00006  -0.00011  -0.00017   2.03634
   R16        4.23334   0.00089  -0.00094  -0.00023  -0.00121   4.23213
   R17        2.91710   0.00005  -0.00003   0.00068   0.00049   2.91759
   R18        2.07402  -0.00007   0.00000  -0.00018  -0.00018   2.07384
   R19        2.07732   0.00004   0.00001  -0.00032  -0.00031   2.07700
   R20        2.07491   0.00006   0.00000   0.00023   0.00023   2.07514
   R21        2.93058  -0.00013  -0.00058   0.00090   0.00008   2.93066
   R22        2.07608   0.00004   0.00000  -0.00001  -0.00001   2.07607
   R23        2.07332  -0.00007   0.00000  -0.00022  -0.00023   2.07309
   R24        2.87118   0.00052  -0.00013   0.00147   0.00127   2.87244
   R25        2.06910   0.00006   0.00006   0.00021   0.00027   2.06937
   R26        2.07579   0.00005  -0.00002  -0.00021  -0.00023   2.07555
   R27        2.38412  -0.00079   0.00001  -0.00254  -0.00253   2.38158
   R28        2.56458  -0.00024  -0.00072   0.00219   0.00140   2.56598
   R29        2.10404   0.00003   0.00154  -0.00223  -0.00071   2.10332
   R30        2.91706  -0.00008   0.00016   0.00044   0.00080   2.91785
   R31        2.07294  -0.00010  -0.00005  -0.00013  -0.00019   2.07276
   R32        2.07019   0.00007  -0.00001   0.00018   0.00017   2.07037
   R33        2.07316   0.00002   0.00004  -0.00023  -0.00019   2.07297
   R34        2.84593  -0.00010   0.00043  -0.00039   0.00003   2.84596
   R35        2.07942  -0.00011  -0.00002  -0.00018  -0.00020   2.07922
   R36        2.08005  -0.00003   0.00001  -0.00027  -0.00026   2.07979
   R37        2.62087   0.00015   0.00031  -0.00071  -0.00068   2.62019
   R38        2.65402   0.00049  -0.00021   0.00110   0.00110   2.65512
   R39        2.64939   0.00033   0.00048   0.00026   0.00054   2.64993
   R40        2.03491   0.00030  -0.00012   0.00071   0.00059   2.03551
   R41        2.59923  -0.00041  -0.00017  -0.00096  -0.00089   2.59834
   R42        1.91295  -0.00007   0.00005  -0.00012  -0.00007   1.91288
   R43        2.52944  -0.00020  -0.00013   0.00133   0.00115   2.53059
   R44        2.03653   0.00008   0.00002   0.00011   0.00013   2.03666
   R45        3.98423  -0.00018   0.00105  -0.01193  -0.01098   3.97324
   R46        2.92021   0.00005  -0.00045  -0.00016  -0.00061   2.91960
   R47        2.07226   0.00005   0.00003   0.00002   0.00005   2.07231
   R48        2.07278  -0.00008   0.00004  -0.00022  -0.00018   2.07260
   R49        2.07027   0.00002  -0.00001   0.00008   0.00007   2.07034
   R50        2.84270  -0.00004  -0.00008   0.00014  -0.00019   2.84251
   R51        2.07913  -0.00010  -0.00004  -0.00028  -0.00032   2.07881
   R52        2.07895   0.00007   0.00004   0.00024   0.00027   2.07922
   R53        2.61630  -0.00011   0.00024  -0.00010  -0.00018   2.61612
   R54        2.65470   0.00060  -0.00024   0.00124   0.00103   2.65573
   R55        2.64363  -0.00004  -0.00001   0.00141   0.00111   2.64474
   R56        2.02987   0.00072   0.00003   0.00126   0.00129   2.03116
   R57        2.60030   0.00032  -0.00025  -0.00007  -0.00020   2.60010
   R58        1.91285  -0.00002   0.00000  -0.00003  -0.00003   1.91282
   R59        2.52400   0.00018   0.00001  -0.00025  -0.00021   2.52379
   R60        2.03597  -0.00009  -0.00008   0.00019   0.00011   2.03609
   R61        3.79139   0.00022   0.00380   0.00466   0.00820   3.79959
   R62        1.85573   0.00063  -0.00001  -0.00028  -0.00029   1.85544
   R63        2.52377  -0.00016  -0.00406   0.00557   0.00150   2.52527
   R64        3.62696  -0.00229   0.00180  -0.00100   0.00087   3.62782
   R65        2.38698   0.00021   0.00065   0.00020   0.00162   2.38860
   R66        2.60065  -0.00384   0.00314  -0.00964  -0.00727   2.59338
   R67        2.87561  -0.00099   0.00026  -0.00392  -0.00366   2.87196
   R68        4.82873   0.00117  -0.01881   0.02777   0.01043   4.83916
   R69        2.78413  -0.00277  -0.00137  -0.00507  -0.00797   2.77616
   R70        1.91410  -0.00011   0.00009  -0.00011  -0.00002   1.91408
   R71        2.89891   0.00020   0.00145   0.00033   0.00068   2.89960
   R72        2.07466  -0.00005  -0.00164  -0.00116  -0.00280   2.07186
   R73        2.06911   0.00020   0.00038   0.00025   0.00063   2.06973
   R74        2.40317   0.00117   0.00104   0.00186   0.00295   2.40612
   R75        2.56499  -0.00007  -0.00020  -0.00188  -0.00208   2.56290
   R76        4.34406  -0.00181  -0.01287  -0.01253  -0.02532   4.31874
   R77        1.91652   0.00000  -0.00002   0.00027   0.00024   1.91677
   R78        2.77963   0.00050   0.00013   0.00132   0.00145   2.78108
   R79        2.07146  -0.00012   0.00001  -0.00026  -0.00025   2.07121
   R80        2.06247   0.00012  -0.00001   0.00028   0.00027   2.06274
   R81        2.07110  -0.00002  -0.00022  -0.00014  -0.00036   2.07074
   R82        2.07181   0.00010   0.00006  -0.00031  -0.00024   2.07156
   R83        2.06982  -0.00059   0.00011  -0.00094  -0.00083   2.06899
   R84        2.06888   0.00031  -0.00011   0.00077   0.00065   2.06953
    A1        1.92571  -0.00017   0.00002  -0.00221  -0.00218   1.92352
    A2        1.93179   0.00010   0.00007   0.00056   0.00063   1.93242
    A3        1.95039  -0.00001  -0.00009   0.00015   0.00006   1.95045
    A4        1.88930   0.00001   0.00000   0.00025   0.00025   1.88955
    A5        1.87776   0.00009   0.00005   0.00066   0.00071   1.87847
    A6        1.88682  -0.00001  -0.00005   0.00065   0.00060   1.88742
    A7        1.98194  -0.00014   0.00099   0.00075   0.00119   1.98313
    A8        1.90489   0.00027  -0.00007   0.00183   0.00195   1.90684
    A9        1.90897  -0.00018  -0.00046  -0.00193  -0.00228   1.90669
   A10        1.88210   0.00007  -0.00003   0.00104   0.00117   1.88328
   A11        1.92395  -0.00002  -0.00048  -0.00174  -0.00204   1.92190
   A12        1.85762   0.00001   0.00000   0.00011   0.00004   1.85766
   A13        2.30739   0.00041   0.00010   0.00023   0.00082   2.30821
   A14        2.14521  -0.00046   0.00012  -0.00075  -0.00115   2.14406
   A15        1.83020   0.00005  -0.00023   0.00044   0.00025   1.83045
   A16        1.92042  -0.00035   0.00030  -0.00078  -0.00089   1.91953
   A17        2.23801   0.00006  -0.00012   0.00037   0.00042   2.23842
   A18        2.12475   0.00028  -0.00019   0.00042   0.00039   2.12514
   A19        1.89290   0.00032   0.00013   0.00053   0.00058   1.89347
   A20        2.19180  -0.00008  -0.00007   0.00016   0.00013   2.19193
   A21        2.19848  -0.00023  -0.00007  -0.00067  -0.00071   2.19778
   A22        1.92548  -0.00016   0.00008  -0.00028  -0.00015   1.92534
   A23        2.16032  -0.00010  -0.00014  -0.00054  -0.00075   2.15957
   A24        2.19735   0.00027   0.00005   0.00092   0.00091   2.19826
   A25        1.85564   0.00015  -0.00025   0.00058   0.00019   1.85582
   A26        2.20634   0.00044   0.00117   0.00472   0.00687   2.21321
   A27        2.22107  -0.00060  -0.00112  -0.00561  -0.00777   2.21330
   A28        1.93861  -0.00001   0.00015   0.00026   0.00041   1.93902
   A29        1.93606   0.00005   0.00004  -0.00053  -0.00050   1.93556
   A30        1.93210  -0.00015  -0.00006   0.00050   0.00044   1.93254
   A31        1.89040  -0.00006  -0.00024  -0.00030  -0.00054   1.88986
   A32        1.88202   0.00010   0.00008  -0.00010  -0.00002   1.88199
   A33        1.88263   0.00007   0.00002   0.00018   0.00020   1.88283
   A34        1.96889   0.00057  -0.00087   0.00042  -0.00083   1.96806
   A35        1.91534  -0.00011   0.00040  -0.00126  -0.00075   1.91459
   A36        1.91237  -0.00014   0.00035   0.00016   0.00061   1.91298
   A37        1.89557  -0.00027   0.00014  -0.00011   0.00013   1.89571
   A38        1.89472  -0.00015   0.00015   0.00129   0.00155   1.89627
   A39        1.87445   0.00009  -0.00013  -0.00052  -0.00070   1.87375
   A40        1.93326  -0.00020  -0.00117   0.00021  -0.00111   1.93215
   A41        1.93730   0.00022  -0.00033   0.00071   0.00038   1.93769
   A42        1.90873  -0.00041   0.00040  -0.00080  -0.00032   1.90841
   A43        1.90242   0.00009   0.00026   0.00180   0.00210   1.90452
   A44        1.89013   0.00038   0.00092  -0.00097   0.00001   1.89014
   A45        1.89091  -0.00008  -0.00002  -0.00103  -0.00107   1.88984
   A46        2.14126   0.00032   0.00097   0.00127   0.00246   2.14372
   A47        2.00818   0.00036   0.00034   0.00019   0.00061   2.00879
   A48        2.13036  -0.00049  -0.00049  -0.00052  -0.00081   2.12955
   A49        1.91480  -0.00031  -0.00270   0.00361   0.00105   1.91585
   A50        1.93996   0.00009  -0.00004   0.00060   0.00056   1.94052
   A51        1.92291   0.00006  -0.00009  -0.00030  -0.00039   1.92252
   A52        1.94086  -0.00009   0.00001  -0.00034  -0.00033   1.94053
   A53        1.88061  -0.00010   0.00055  -0.00203  -0.00148   1.87913
   A54        1.89226  -0.00002  -0.00001  -0.00003  -0.00003   1.89222
   A55        1.88528   0.00006  -0.00043   0.00210   0.00167   1.88696
   A56        1.97091   0.00010   0.00122  -0.00022   0.00081   1.97172
   A57        1.90738  -0.00007  -0.00011  -0.00216  -0.00219   1.90519
   A58        1.90318   0.00000  -0.00047   0.00192   0.00147   1.90465
   A59        1.91367  -0.00002  -0.00065  -0.00030  -0.00089   1.91278
   A60        1.90892  -0.00006  -0.00014   0.00055   0.00047   1.90938
   A61        1.85622   0.00005   0.00008   0.00026   0.00032   1.85654
   A62        2.31024   0.00038   0.00116  -0.00050   0.00022   2.31046
   A63        2.14580  -0.00042  -0.00087   0.00021  -0.00025   2.14555
   A64        1.82715   0.00004  -0.00026   0.00030   0.00000   1.82714
   A65        1.91682  -0.00073   0.00037  -0.00187  -0.00143   1.91539
   A66        2.24802   0.00033  -0.00056   0.00063   0.00004   2.24805
   A67        2.11812   0.00041   0.00015   0.00134   0.00146   2.11958
   A68        1.90065   0.00039   0.00000   0.00175   0.00178   1.90243
   A69        2.18963  -0.00006   0.00008  -0.00035  -0.00028   2.18934
   A70        2.19273  -0.00033  -0.00007  -0.00143  -0.00151   2.19122
   A71        1.91425  -0.00058   0.00062  -0.00307  -0.00272   1.91153
   A72        2.19419   0.00030  -0.00132   0.00389   0.00262   2.19681
   A73        2.17456   0.00028   0.00080  -0.00058   0.00028   2.17484
   A74        1.86588   0.00088  -0.00073   0.00289   0.00239   1.86827
   A75        2.25440  -0.00164  -0.00362  -0.00784  -0.01194   2.24247
   A76        2.16254   0.00076   0.00297   0.00542   0.00966   2.17219
   A77        1.94000  -0.00005   0.00002  -0.00063  -0.00061   1.93939
   A78        1.94034   0.00006   0.00012   0.00045   0.00057   1.94091
   A79        1.92451   0.00002   0.00005   0.00016   0.00021   1.92472
   A80        1.89166   0.00002  -0.00004   0.00030   0.00025   1.89192
   A81        1.87909   0.00000  -0.00009   0.00014   0.00004   1.87913
   A82        1.88623  -0.00005  -0.00006  -0.00042  -0.00048   1.88575
   A83        1.94999  -0.00010   0.00052   0.00080   0.00078   1.95077
   A84        1.91149  -0.00017   0.00012  -0.00122  -0.00097   1.91052
   A85        1.90434   0.00026  -0.00013   0.00132   0.00136   1.90570
   A86        1.91723   0.00008  -0.00015  -0.00016  -0.00015   1.91708
   A87        1.92099  -0.00004  -0.00028  -0.00068  -0.00081   1.92018
   A88        1.85746  -0.00002  -0.00009  -0.00010  -0.00026   1.85720
   A89        2.28454  -0.00032   0.00109   0.00052   0.00109   2.28563
   A90        2.17013   0.00027  -0.00112  -0.00073  -0.00137   2.16875
   A91        1.82849   0.00005   0.00001   0.00024   0.00031   1.82879
   A92        1.91536  -0.00026   0.00004  -0.00147  -0.00137   1.91399
   A93        2.24706   0.00017  -0.00030   0.00056   0.00027   2.24733
   A94        2.12074   0.00009   0.00023   0.00088   0.00110   2.12184
   A95        1.89837   0.00014  -0.00004   0.00085   0.00071   1.89908
   A96        2.19353   0.00002  -0.00011  -0.00004  -0.00010   2.19344
   A97        2.19128  -0.00016   0.00015  -0.00081  -0.00061   2.19067
   A98        1.91229  -0.00061   0.00028  -0.00143  -0.00129   1.91100
   A99        2.19274   0.00038  -0.00010   0.00138   0.00130   2.19404
   A100       2.17815   0.00022  -0.00019   0.00007  -0.00009   2.17806
   A101       1.87018   0.00067  -0.00024   0.00186   0.00170   1.87189
   A102       2.18751   0.00049   0.00542  -0.00313   0.00162   2.18914
   A103       2.22137  -0.00118  -0.00494   0.00005  -0.00436   2.21701
   A104       1.73465   0.00130   0.00072   0.01710   0.01767   1.75232
   A105       1.99996  -0.00012   0.00094  -0.00383  -0.00302   1.99693
   A106       2.29410  -0.00106   0.00090  -0.00463  -0.00310   2.29100
   A107       2.12380  -0.00008   0.00174  -0.00644  -0.00153   2.12227
   A108       2.12076   0.00184  -0.00099   0.00917   0.00647   2.12724
   A109       2.03862  -0.00176  -0.00073  -0.00266  -0.00509   2.03352
   A110       2.32091  -0.00110   0.00507  -0.03537  -0.02368   2.29723
   A111       2.13075   0.00029   0.00419  -0.00519  -0.00029   2.13046
   A112       2.07702  -0.00032  -0.00214   0.00242  -0.00036   2.07666
   A113       2.07118   0.00007  -0.00140   0.00528   0.00323   2.07440
   A114       1.94976   0.00277   0.00358   0.01440   0.01702   1.96678
   A115       1.91402  -0.00127  -0.00051  -0.01243  -0.01243   1.90159
   A116       1.90658  -0.00082  -0.00169  -0.00088  -0.00261   1.90398
   A117       1.83266  -0.00037   0.00020  -0.01047  -0.01003   1.82263
   A118       1.94464  -0.00067  -0.00026   0.00748   0.00750   1.95214
   A119       1.91493   0.00035  -0.00144   0.00113  -0.00040   1.91453
   A120       2.11128  -0.00127  -0.00119  -0.00330  -0.00352   2.10776
   A121       2.03631   0.00016  -0.00018   0.00026  -0.00026   2.03605
   A122       2.13509   0.00111   0.00070   0.00307   0.00345   2.13854
   A123       2.09763  -0.00140   0.00019  -0.01503  -0.01551   2.08212
   A124       2.06529   0.00029   0.00020  -0.00035  -0.00026   2.06503
   A125       2.15867  -0.00028   0.00019  -0.00052  -0.00044   2.15823
   A126       2.05226  -0.00004  -0.00072  -0.00146  -0.00228   2.04998
   A127       1.92871  -0.00004  -0.00048   0.00007  -0.00041   1.92830
   A128       1.88830   0.00023   0.00014   0.00132   0.00145   1.88976
   A129       1.92221   0.00004  -0.00105  -0.00033  -0.00138   1.92083
   A130       1.91013  -0.00002   0.00018  -0.00031  -0.00014   1.91000
   A131       1.91152  -0.00006   0.00102  -0.00018   0.00084   1.91236
   A132       1.90261  -0.00014   0.00020  -0.00057  -0.00036   1.90224
   A133       1.91558  -0.00102  -0.00195  -0.00586  -0.00781   1.90777
   A134       1.90146  -0.00014   0.00183  -0.00023   0.00161   1.90306
   A135       1.96775   0.00107   0.00022   0.00435   0.00458   1.97233
   A136       1.87383   0.00056  -0.00044   0.00348   0.00303   1.87687
   A137       1.89900  -0.00036  -0.00046  -0.00344  -0.00390   1.89510
   A138       1.90389  -0.00012   0.00070   0.00175   0.00247   1.90636
   A139       1.77967   0.00037   0.00612  -0.00033   0.00646   1.78613
   A140       1.54784   0.00066   0.00109   0.01048   0.01291   1.56074
   A141       1.68087  -0.00035  -0.00122  -0.00302  -0.00564   1.67522
   A142       2.97555   0.00079  -0.01262   0.01977   0.00847   2.98401
   A143       1.63016  -0.00049  -0.00960  -0.00453  -0.01627   1.61389
   A144       1.63278  -0.00016   0.00240   0.00315   0.00512   1.63790
   A145       1.60344   0.00060  -0.00514   0.00568   0.00097   1.60442
   A146       1.48969  -0.00095  -0.00083  -0.00766  -0.00835   1.48134
   A147       1.47945  -0.00008  -0.01427   0.01089  -0.00237   1.47708
   A148       1.52347   0.00001   0.00333  -0.00344   0.00058   1.52405
   A149       1.56119  -0.00025   0.01437  -0.01884  -0.00569   1.55549
   A150       1.49804  -0.00055  -0.00031  -0.00719  -0.00808   1.48996
   A151       1.38627   0.00106   0.00647   0.01196   0.01864   1.40491
   A152       3.14124  -0.00164  -0.01599  -0.01858  -0.03370   3.10754
   A153       3.40983  -0.00013  -0.00348  -0.00486  -0.00981   3.40002
   A154       3.22870   0.00031  -0.00013   0.00746   0.00726   3.23597
   A155       3.35023  -0.00053  -0.00887   0.00414  -0.00496   3.34527
   A156       3.13188  -0.00004  -0.00630  -0.00274  -0.00955   3.12232
   A157       3.25712   0.00056  -0.00220   0.01058   0.00852   3.26564
    D1        3.11813   0.00015   0.00021   0.00570   0.00593   3.12406
    D2        1.01790  -0.00004  -0.00036   0.00259   0.00226   1.02016
    D3       -1.00796  -0.00010  -0.00006   0.00251   0.00239  -1.00557
    D4        1.02733   0.00019   0.00015   0.00646   0.00663   1.03396
    D5       -1.07290   0.00000  -0.00042   0.00334   0.00296  -1.06994
    D6       -3.09876  -0.00007  -0.00012   0.00326   0.00309  -3.09567
    D7       -1.07665   0.00014   0.00023   0.00515   0.00540  -1.07126
    D8        3.10630  -0.00005  -0.00034   0.00204   0.00173   3.10803
    D9        1.08044  -0.00012  -0.00004   0.00196   0.00186   1.08230
   D10       -1.94720  -0.00040  -0.00347  -0.00753  -0.01102  -1.95822
   D11        1.15989  -0.00045  -0.00323  -0.01096  -0.01435   1.14554
   D12        0.16585  -0.00010  -0.00294  -0.00401  -0.00696   0.15890
   D13       -3.01024  -0.00014  -0.00270  -0.00744  -0.01029  -3.02053
   D14        2.18708  -0.00006  -0.00321  -0.00423  -0.00734   2.17973
   D15       -0.98901  -0.00010  -0.00297  -0.00766  -0.01068  -0.99969
   D16        3.09935   0.00062   0.00354   0.02178   0.02495   3.12430
   D17       -0.04154   0.00026   0.00181   0.00800   0.00978  -0.03176
   D18       -0.01228   0.00067   0.00333   0.02478   0.02787   0.01559
   D19        3.13001   0.00031   0.00160   0.01099   0.01270  -3.14047
   D20       -3.11089  -0.00023  -0.00155  -0.00874  -0.01003  -3.12092
   D21        0.02822  -0.00011  -0.00054  -0.00379  -0.00421   0.02401
   D22        0.00426  -0.00026  -0.00136  -0.01137  -0.01257  -0.00830
   D23       -3.13981  -0.00014  -0.00035  -0.00641  -0.00675   3.13663
   D24        0.01585  -0.00083  -0.00410  -0.02917  -0.03306  -0.01721
   D25       -3.10864  -0.00065   0.00228  -0.01073  -0.00792  -3.11656
   D26       -3.12639  -0.00050  -0.00250  -0.01644  -0.01905   3.13775
   D27        0.03231  -0.00031   0.00389   0.00200   0.00609   0.03840
   D28        0.00561  -0.00026  -0.00118  -0.00660  -0.00782  -0.00221
   D29        3.13924   0.00026   0.00176   0.00525   0.00689  -3.13705
   D30       -3.13349  -0.00038  -0.00219  -0.01158  -0.01367   3.13602
   D31        0.00014   0.00014   0.00075   0.00026   0.00104   0.00119
   D32       -0.01297   0.00065   0.00319   0.02157   0.02467   0.01170
   D33        3.11133   0.00048  -0.00323   0.00306  -0.00028   3.11105
   D34        3.13679   0.00013   0.00017   0.00943   0.00956  -3.13683
   D35       -0.02210  -0.00005  -0.00625  -0.00908  -0.01539  -0.03748
   D36        1.85351  -0.00021  -0.02556  -0.02508  -0.05071   1.80280
   D37       -2.80038  -0.00023  -0.02289  -0.01964  -0.04272  -2.84309
   D38        0.22569  -0.00079  -0.02069  -0.03022  -0.05124   0.17445
   D39       -1.98980   0.00006  -0.04647   0.04467  -0.00281  -1.99261
   D40       -1.27836  -0.00017  -0.01926  -0.02234  -0.04116  -1.31952
   D41       -1.26745   0.00001  -0.01789  -0.00294  -0.02070  -1.28815
   D42        0.36185  -0.00002  -0.01521   0.00250  -0.01270   0.34914
   D43       -2.89528  -0.00058  -0.01301  -0.00808  -0.02122  -2.91650
   D44        1.17242   0.00027  -0.03879   0.06681   0.02720   1.19963
   D45        1.88386   0.00004  -0.01159  -0.00020  -0.01115   1.87271
   D46        1.08949   0.00003  -0.00078   0.00332   0.00254   1.09203
   D47       -3.07757  -0.00002  -0.00091   0.00256   0.00162  -3.07595
   D48       -1.02344  -0.00006  -0.00063   0.00128   0.00068  -1.02275
   D49       -1.01401   0.00007  -0.00061   0.00389   0.00328  -1.01073
   D50        1.10212   0.00003  -0.00074   0.00313   0.00236   1.10448
   D51       -3.12694  -0.00001  -0.00045   0.00185   0.00143  -3.12551
   D52       -3.10340   0.00005  -0.00062   0.00369   0.00307  -3.10033
   D53       -0.98727   0.00000  -0.00075   0.00293   0.00215  -0.98513
   D54        1.06685  -0.00004  -0.00047   0.00165   0.00121   1.06807
   D55       -1.05827  -0.00003   0.00760  -0.01790  -0.01026  -1.06853
   D56        1.05766   0.00010   0.00690  -0.01499  -0.00810   1.04957
   D57       -3.14016  -0.00012   0.00693  -0.01633  -0.00939   3.13364
   D58        3.09761  -0.00007   0.00757  -0.01649  -0.00886   3.08874
   D59       -1.06965   0.00006   0.00687  -0.01358  -0.00670  -1.07635
   D60        1.01571  -0.00016   0.00690  -0.01492  -0.00799   1.00772
   D61        1.06468   0.00006   0.00758  -0.01651  -0.00895   1.05573
   D62       -3.10257   0.00019   0.00687  -0.01360  -0.00678  -3.10936
   D63       -1.01722  -0.00004   0.00690  -0.01495  -0.00807  -1.02529
   D64       -0.93845  -0.00097  -0.01691   0.00533  -0.01168  -0.95013
   D65        2.11642   0.00143   0.00764   0.01729   0.02489   2.14132
   D66       -3.07484  -0.00118  -0.01589   0.00309  -0.01284  -3.08768
   D67       -0.01997   0.00122   0.00865   0.01506   0.02373   0.00376
   D68        1.15461  -0.00135  -0.01653   0.00386  -0.01273   1.14188
   D69       -2.07370   0.00105   0.00801   0.01583   0.02384  -2.04987
   D70       -2.99143  -0.00157  -0.01203  -0.00574  -0.01801  -3.00944
   D71        0.06404   0.00086   0.01238   0.00624   0.01841   0.08245
   D72        0.03520   0.00003  -0.00392  -0.01600  -0.01995   0.01525
   D73        2.32976   0.00028  -0.00246  -0.01020  -0.01224   2.31752
   D74       -1.06227   0.00000   0.00120  -0.00168  -0.00050  -1.06277
   D75        1.07269  -0.00001   0.00112  -0.00378  -0.00267   1.07003
   D76        3.09504   0.00001   0.00090  -0.00360  -0.00268   3.09236
   D77        3.13755   0.00002   0.00059   0.00067   0.00125   3.13879
   D78       -1.01067   0.00002   0.00051  -0.00143  -0.00093  -1.01160
   D79        1.01167   0.00003   0.00029  -0.00125  -0.00094   1.01073
   D80        1.04775  -0.00003   0.00117  -0.00154  -0.00038   1.04737
   D81       -3.10047  -0.00004   0.00110  -0.00364  -0.00255  -3.10302
   D82       -1.07812  -0.00002   0.00087  -0.00346  -0.00257  -1.08069
   D83        0.19324   0.00021  -0.02941   0.09367   0.06431   0.25755
   D84       -2.94650   0.00024  -0.02897   0.08093   0.05201  -2.89449
   D85       -1.93819   0.00024  -0.02964   0.09682   0.06722  -1.87098
   D86        1.20525   0.00028  -0.02920   0.08408   0.05491   1.26016
   D87        2.31588   0.00023  -0.02929   0.09636   0.06707   2.38296
   D88       -0.82386   0.00027  -0.02885   0.08363   0.05477  -0.76909
   D89       -3.13336   0.00006  -0.00025  -0.01116  -0.01130   3.13853
   D90        0.03102  -0.00003   0.00128  -0.01621  -0.01483   0.01619
   D91        0.00663   0.00004  -0.00063  -0.00012  -0.00063   0.00601
   D92       -3.11217  -0.00006   0.00090  -0.00516  -0.00416  -3.11633
   D93        3.13568  -0.00009   0.00015   0.00949   0.00953  -3.13797
   D94       -0.02536   0.00001   0.00065   0.00789   0.00853  -0.01682
   D95       -0.00450  -0.00007   0.00048  -0.00023   0.00013  -0.00437
   D96        3.11764   0.00003   0.00098  -0.00183  -0.00086   3.11679
   D97       -0.00641   0.00000   0.00056   0.00041   0.00088  -0.00552
   D98       -3.11947  -0.00012   0.01390  -0.01809  -0.00396  -3.12343
   D99        3.11439   0.00009  -0.00087   0.00501   0.00409   3.11848
   D100       0.00132  -0.00003   0.01247  -0.01349  -0.00075   0.00057
   D101       0.00068   0.00007  -0.00015   0.00050   0.00042   0.00110
   D102      -3.12093  -0.00009  -0.00278  -0.01242  -0.01505  -3.13598
   D103      -3.12142  -0.00003  -0.00065   0.00209   0.00139  -3.12003
   D104       0.04016  -0.00019  -0.00328  -0.01083  -0.01408   0.02608
   D105       0.00343  -0.00004  -0.00024  -0.00055  -0.00078   0.00265
   D106       3.11838   0.00002  -0.01363   0.01646   0.00338   3.12175
   D107       3.12532   0.00011   0.00239   0.01226   0.01448   3.13980
   D108      -0.04293   0.00018  -0.01099   0.02927   0.01864  -0.02428
   D109      -0.03473   0.00075   0.03590  -0.03153   0.00559  -0.02914
   D110      -1.59517   0.00008   0.03376  -0.04291  -0.00916  -1.60433
   D111       1.65562   0.00054   0.03359  -0.03342   0.00040   1.65602
   D112      -3.06907   0.00021   0.04841  -0.05305  -0.00569  -3.07476
   D113       3.13975   0.00061   0.05179  -0.05277   0.00016   3.13992
   D114       1.57931  -0.00005   0.04965  -0.06415  -0.01458   1.56473
   D115      -1.45308   0.00041   0.04948  -0.05465  -0.00502  -1.45810
   D116       0.10541   0.00008   0.06430  -0.07429  -0.01111   0.09430
   D117      -1.06084  -0.00008   0.00015  -0.00419  -0.00405  -1.06489
   D118       3.09405   0.00001  -0.00007  -0.00368  -0.00371   3.09034
   D119       1.06729  -0.00001   0.00004  -0.00363  -0.00362   1.06367
   D120       1.04810  -0.00005   0.00018  -0.00393  -0.00375   1.04435
   D121      -1.08020   0.00004  -0.00004  -0.00342  -0.00342  -1.08361
   D122      -3.10696   0.00002   0.00008  -0.00337  -0.00333  -3.11028
   D123       3.13980  -0.00006   0.00022  -0.00406  -0.00385   3.13595
   D124       1.01150   0.00003   0.00000  -0.00356  -0.00351   1.00799
   D125      -1.01526   0.00000   0.00012  -0.00350  -0.00342  -1.01868
   D126       0.22002   0.00008   0.00236  -0.00755  -0.00519   0.21483
   D127      -2.91188   0.00023   0.00182  -0.01171  -0.00983  -2.92172
   D128       2.34501  -0.00015   0.00274  -0.00867  -0.00600   2.33901
   D129      -0.78690  -0.00001   0.00220  -0.01283  -0.01065  -0.79754
   D130      -1.89850  -0.00015   0.00237  -0.00928  -0.00688  -1.90537
   D131       1.25278  -0.00001   0.00183  -0.01345  -0.01152   1.24126
   D132      -3.12203  -0.00001  -0.00527  -0.00268  -0.00785  -3.12988
   D133       0.01205   0.00001   0.00103  -0.00765  -0.00665   0.00540
   D134       0.01129  -0.00013  -0.00481   0.00087  -0.00389   0.00740
   D135      -3.13781  -0.00011   0.00149  -0.00410  -0.00268  -3.14050
   D136       3.12166   0.00011   0.00410   0.00748   0.01151   3.13317
   D137      -0.01764   0.00012   0.00306   0.00708   0.01010  -0.00754
   D138      -0.01236   0.00022   0.00368   0.00422   0.00788  -0.00448
   D139       3.13152   0.00023   0.00263   0.00382   0.00646   3.13799
   D140      -0.00613  -0.00001   0.00424  -0.00579  -0.00160  -0.00773
   D141       3.04381  -0.00021   0.00676  -0.01924  -0.01276   3.03105
   D142      -3.14085  -0.00004  -0.00153  -0.00123  -0.00270   3.13964
   D143      -0.09091  -0.00023   0.00099  -0.01469  -0.01386  -0.10477
   D144       0.00911  -0.00024  -0.00119  -0.00810  -0.00928  -0.00017
   D145      -3.13366   0.00018  -0.00079   0.00566   0.00487  -3.12879
   D146      -3.13476  -0.00026  -0.00016  -0.00770  -0.00787   3.14055
   D147       0.00565   0.00017   0.00025   0.00606   0.00628   0.01193
   D148      -0.00191   0.00016  -0.00182   0.00845   0.00666   0.00475
   D149      -3.04953   0.00024  -0.00474   0.02246   0.01763  -3.03190
   D150       3.14085  -0.00026  -0.00222  -0.00517  -0.00734   3.13351
   D151       0.09323  -0.00017  -0.00514   0.00884   0.00364   0.09687
   D152      -1.48963   0.00007   0.00263   0.01256   0.01409  -1.47554
   D153       0.28905   0.00048   0.00883   0.01280   0.02136   0.31041
   D154       1.77253  -0.00047   0.00625   0.00555   0.01227   1.78480
   D155      -3.12096   0.00060   0.01237   0.01751   0.03102  -3.08995
   D156       1.54184  -0.00005   0.00584  -0.00357   0.00114   1.54297
   D157      -2.96267   0.00036   0.01205  -0.00332   0.00840  -2.95427
   D158      -1.47918  -0.00059   0.00947  -0.01058  -0.00069  -1.47988
   D159      -0.08950   0.00048   0.01559   0.00139   0.01806  -0.07144
   D160       1.75705   0.00064   0.00737   0.01473   0.02318   1.78024
   D161      -0.02772   0.00022   0.00183   0.01456   0.01689  -0.01083
   D162      -1.51704   0.00119   0.00305   0.02293   0.02545  -1.49159
   D163      -2.90352   0.00011  -0.00228   0.00960   0.00634  -2.89718
   D164      -0.51260  -0.00020   0.00313  -0.00550  -0.00154  -0.51414
   D165      -2.29737  -0.00062  -0.00240  -0.00567  -0.00784  -2.30520
   D166       2.49649   0.00035  -0.00118   0.00270   0.00073   2.49722
   D167       1.11001  -0.00073  -0.00652  -0.01063  -0.01839   1.09163
   D168       0.75550   0.00023  -0.07126   0.08986   0.01910   0.77460
   D169      -2.38288  -0.00074  -0.06737   0.06353  -0.00349  -2.38636
   D170       0.10217  -0.00151   0.03996  -0.02496   0.01513   0.11731
   D171      -3.13962  -0.00115   0.04745   0.00505   0.05264  -3.08697
   D172      -3.04249  -0.00058   0.03627   0.00021   0.03659  -3.00590
   D173      -0.00110  -0.00022   0.04376   0.03022   0.07410   0.07300
   D174      -1.24724   0.00035   0.00335   0.01852   0.02190  -1.22534
   D175       0.79988   0.00036   0.00274   0.01923   0.02203   0.82191
   D176       2.91605   0.00081   0.00516   0.02414   0.02934   2.94539
   D177       1.89742  -0.00058   0.00703  -0.00658   0.00040   1.89782
   D178      -2.33864  -0.00057   0.00642  -0.00586   0.00052  -2.33812
   D179      -0.22248  -0.00011   0.00884  -0.00095   0.00783  -0.21464
   D180       0.66645   0.00008   0.07726  -0.15721  -0.07931   0.58714
   D181       3.12187   0.00034   0.05896  -0.09020  -0.03234   3.08953
   D182       1.48116   0.00040   0.05505  -0.09316  -0.03856   1.44261
   D183      -1.55698   0.00097   0.05260  -0.08287  -0.03075  -1.58773
   D184      -0.05840   0.00047   0.05029  -0.08662  -0.03793  -0.09633
   D185      -1.52206  -0.00052  -0.00942  -0.00780  -0.01712  -1.53918
   D186       0.50235  -0.00012  -0.00740  -0.01981  -0.02720   0.47514
   D187       2.60158  -0.00099  -0.01040  -0.02659  -0.03677   2.56482
   D188       1.71940  -0.00085  -0.01689  -0.03755  -0.05438   1.66502
   D189      -2.53937  -0.00046  -0.01487  -0.04956  -0.06446  -2.60384
   D190      -0.44014  -0.00132  -0.01787  -0.05634  -0.07403  -0.51417
   D191       0.90913  -0.00065   0.00519  -0.05477  -0.04900   0.86013
   D192      -2.26595  -0.00064  -0.00499  -0.05348  -0.05833  -2.32428
   D193      -1.16430  -0.00036   0.00381  -0.04114  -0.03687  -1.20117
   D194       1.94381  -0.00034  -0.00637  -0.03985  -0.04620   1.89761
   D195       3.04704  -0.00020   0.00557  -0.04016  -0.03429   3.01275
   D196      -0.12803  -0.00019  -0.00461  -0.03888  -0.04363  -0.17166
   D197       0.89557   0.00094  -0.01250   0.05283   0.03970   0.93527
   D198      -2.21061   0.00095  -0.00164   0.05153   0.04968  -2.16093
   D199      -0.00507   0.00022   0.00435  -0.00683  -0.00237  -0.00745
   D200      -3.01682   0.00048   0.00795   0.01483   0.02290  -2.99392
   D201       3.10254   0.00019  -0.00627  -0.00565  -0.01203   3.09051
   D202       0.09080   0.00044  -0.00267   0.01601   0.01324   0.10403
   D203       2.05346  -0.00016   0.00949  -0.00949  -0.00271   2.05075
   D204      -2.68477   0.00053   0.01106   0.00104   0.01104  -2.67373
   D205       0.37646   0.00018   0.01017  -0.00638   0.00213   0.37860
   D206      -1.19813   0.00042  -0.00405   0.01238   0.00794  -1.19020
   D207      -2.18433  -0.00014  -0.00844   0.00895   0.00052  -2.18381
   D208      -0.09341  -0.00005  -0.00843   0.00943   0.00101  -0.09239
   D209       1.98455  -0.00007  -0.00871   0.00935   0.00065   1.98520
   D210       1.08621   0.00009  -0.00493   0.03039   0.02545   1.11166
   D211      -3.10605   0.00018  -0.00491   0.03086   0.02594  -3.08011
   D212      -1.02809   0.00016  -0.00520   0.03078   0.02557  -1.00252
         Item               Value     Threshold  Converged?
 Maximum Force            0.003845     0.000450     NO 
 RMS     Force            0.000536     0.000300     NO 
 Maximum Displacement     0.420542     0.001800     NO 
 RMS     Displacement     0.059216     0.001200     NO 
 Predicted change in Energy=-7.172889D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.135734    3.208085   -2.898726
      2          6           0        3.666054    1.760798   -3.208191
      3          6           0        2.328279    1.420549   -2.610875
      4          6           0        1.952109    0.543908   -1.602102
      5          7           0        1.135422    2.043926   -3.010048
      6          6           0        0.102391    1.531156   -2.258813
      7          7           0        0.563289    0.611103   -1.400861
      8          6           0        5.276791    1.414785    0.442603
      9          6           0        5.898438    0.472216    1.495605
     10          6           0        5.406103   -0.991720    1.355604
     11          6           0        3.900833   -1.073414    1.550501
     12          8           0        3.318727   -0.620924    2.572612
     13          8           0        3.214425   -1.617114    0.512704
     14          6           0       -0.353491    5.273412    2.262788
     15          6           0       -0.856454    4.268268    3.321486
     16          6           0       -1.021276    2.873975    2.776629
     17          6           0       -0.572480    2.265665    1.614282
     18          7           0       -1.729030    1.867523    3.455038
     19          6           0       -1.695938    0.714677    2.706417
     20          7           0       -1.001125    0.930888    1.582245
     21          6           0       -4.846199    3.436675   -1.348702
     22          6           0       -5.114944    2.096589   -2.069072
     23          6           0       -4.055392    1.074673   -1.759832
     24          6           0       -3.056318    1.064806   -0.801558
     25          7           0       -3.894259   -0.134137   -2.458283
     26          6           0       -2.828280   -0.818282   -1.920907
     27          7           0       -2.303168   -0.108984   -0.918507
     28          1           0        5.121054    3.389854   -3.343857
     29          1           0        4.212664    3.367798   -1.817556
     30          1           0        3.443168    3.956817   -3.306642
     31          1           0        4.401198    1.050452   -2.814385
     32          1           0        3.642595    1.612380   -4.298152
     33          1           0        2.576913   -0.124094   -1.030591
     34          1           0        1.052109    2.748728   -3.731034
     35          1           0       -0.925325    1.836513   -2.367191
     36          1           0        4.186878    1.471479    0.557594
     37          1           0        5.498331    1.065509   -0.575707
     38          1           0        5.679066    2.431391    0.545292
     39          1           0        6.993087    0.484427    1.403240
     40          1           0        5.650919    0.830782    2.502404
     41          1           0        5.663236   -1.400333    0.372709
     42          1           0        5.887391   -1.612406    2.123363
     43          1           0        0.629834    4.981225    1.874472
     44          1           0       -0.253020    6.270147    2.706350
     45          1           0       -1.051945    5.344034    1.419867
     46          1           0       -0.153381    4.253036    4.167694
     47          1           0       -1.818680    4.619610    3.723914
     48          1           0        0.029599    2.681598    0.823878
     49          1           0       -2.174534    1.970169    4.358167
     50          1           0       -2.157391   -0.222932    2.970064
     51          1           0       -4.844060    3.306455   -0.259843
     52          1           0       -3.880497    3.861522   -1.648433
     53          1           0       -5.627926    4.163650   -1.595073
     54          1           0       -5.163489    2.267306   -3.154717
     55          1           0       -6.103260    1.716890   -1.769628
     56          1           0       -2.830219    1.806741   -0.057444
     57          1           0       -4.467007   -0.450540   -3.230577
     58          1           0       -2.459041   -1.772647   -2.258173
     59          8           0        0.879427   -1.212139    1.083733
     60          1           0        1.069837   -0.740795    1.923748
     61          1           0        2.120453   -1.509552    0.687325
     62          6           0       -2.587162   -3.190092    1.353211
     63          8           0       -2.162442   -2.012714    1.529486
     64          7           0       -1.757792   -4.197625    0.928481
     65          6           0       -0.307259   -4.008677    0.792653
     66          6           0        0.093083   -3.473253   -0.588445
     67          8           0       -0.497983   -2.464270   -1.092228
     68          7           0        1.128880   -4.094691   -1.205131
     69          1           0        0.017417   -3.229532    1.492347
     70          1           0        0.200192   -4.950441    1.027517
     71          1           0       -2.149642   -5.115237    0.754181
     72          1           0        1.582259   -4.864950   -0.725577
     73          6           0        1.756178   -3.601926   -2.441872
     74          1           0        1.751917   -4.382381   -3.211399
     75          1           0        1.186288   -2.740535   -2.795037
     76          1           0        2.787229   -3.289545   -2.241607
     77          6           0       -4.033586   -3.570482    1.623166
     78          1           0       -4.217606   -3.552015    2.703676
     79          1           0       -4.690651   -2.824831    1.163825
     80          1           0       -4.293266   -4.563729    1.241876
     81         29           0       -0.629611   -0.527763    0.114242
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0940680      0.0753437      0.0639830
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5175.4889719364 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34060 LenP2D=  123665.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999979   -0.005876    0.002728   -0.000378 Ang=  -0.74 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47638567     A.U. after   18 cycles
            NFock= 18  Conv=0.53D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34060 LenP2D=  123665.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000075961   -0.000087532    0.000246565
      3        6          -0.000514427   -0.000929539    0.001396317
      4        6           0.000768732    0.000944966   -0.002247349
      5        7          -0.000173368    0.000121235   -0.000296147
      6        6           0.000664279    0.000651450   -0.000695413
      7        7          -0.001727111   -0.001557259    0.001729682
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000002988    0.000112450   -0.000248457
     10        6           0.000201672    0.000178145    0.000063870
     11        6           0.000280336   -0.001143626   -0.000157558
     12        8          -0.000154362    0.000436108    0.000010244
     13        8          -0.000416708    0.000692487   -0.000320697
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000201318   -0.000035380    0.000156323
     16        6           0.000005714   -0.000005977    0.000325804
     17        6           0.000038049   -0.000126544   -0.001170346
     18        7          -0.000101376   -0.000055315    0.000212272
     19        6          -0.001077027   -0.000187085   -0.000380558
     20        7           0.001056709    0.001061666    0.001327749
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000115635    0.000009768    0.000127536
     23        6           0.000189980   -0.000051831   -0.000227449
     24        6          -0.000367358    0.000183367   -0.000874608
     25        7           0.000714141    0.000034640    0.000337963
     26        6          -0.000479529    0.000836403   -0.000455886
     27        7          -0.000041899   -0.000830480    0.001705976
     28        1          -0.000072585   -0.000104096    0.000052474
     29        1          -0.000022829   -0.000038998    0.000017765
     30        1          -0.000029539    0.000001774    0.000019958
     31        1           0.000041064   -0.000105382   -0.000002345
     32        1           0.000101543    0.000089325   -0.000054381
     33        1           0.000148770    0.000096375   -0.000248512
     34        1           0.000010692   -0.000005466    0.000010776
     35        1           0.000031344    0.000085583   -0.000262143
     36        1           0.000003356   -0.000003210   -0.000015613
     37        1          -0.000030976    0.000031002   -0.000046876
     38        1          -0.000002544    0.000118078    0.000030864
     39        1          -0.000052221    0.000072176   -0.000010940
     40        1           0.000057504    0.000115868    0.000007343
     41        1          -0.000029429    0.000061223    0.000040602
     42        1          -0.000131927   -0.000070202    0.000160386
     43        1           0.000015339   -0.000000733   -0.000011178
     44        1          -0.000036945   -0.000058625   -0.000026135
     45        1          -0.000014519   -0.000011843   -0.000050483
     46        1          -0.000068277    0.000015608   -0.000119031
     47        1          -0.000074843    0.000092646    0.000040857
     48        1           0.000030836    0.000059822   -0.000123658
     49        1           0.000128580   -0.000085848   -0.000045288
     50        1           0.000215690   -0.000199008   -0.000075411
     51        1           0.000002485   -0.000026883    0.000065682
     52        1           0.000035649    0.000006743   -0.000025457
     53        1          -0.000004648    0.000007469   -0.000003653
     54        1          -0.000066940   -0.000101554   -0.000018146
     55        1          -0.000038822    0.000034587   -0.000091014
     56        1          -0.000135724    0.000064586    0.000390084
     57        1          -0.000012791   -0.000002281   -0.000031247
     58        1          -0.000310085   -0.000291828   -0.000108140
     59        8          -0.000587246   -0.001467310   -0.000948806
     60        1           0.001024566    0.000504052    0.000571937
     61        1           0.000786610   -0.000002830    0.000271636
     62        6          -0.001122538    0.000010517   -0.000981402
     63        8           0.002139973    0.000561250    0.002728827
     64        7          -0.001215214    0.000316608    0.001681083
     65        6           0.002758120   -0.001030172   -0.002160361
     66        6          -0.001281790    0.001173041   -0.000542211
     67        8           0.001424407   -0.000799241    0.000062778
     68        7          -0.000109245   -0.000036353    0.000946428
     69        1          -0.000810888   -0.000340146    0.000726339
     70        1          -0.000237660    0.000011549   -0.000029571
     71        1          -0.000255331    0.000068536    0.000143552
     72        1           0.000155971    0.000099450   -0.000169275
     73        6          -0.000375065   -0.000298518   -0.000212839
     74        1           0.000058070    0.000031462    0.000051699
     75        1          -0.000068159   -0.000026149    0.000086517
     76        1           0.000067373   -0.000034944    0.000272875
     77        6           0.000006104   -0.000983490   -0.001321184
     78        1          -0.000147903    0.000209301    0.000224875
     79        1           0.000166190    0.000357241    0.000096604
     80        1           0.000239369    0.000023726    0.000216752
     81       29          -0.001545631    0.001552686   -0.001827852
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002758120 RMS     0.000623401

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001719331 RMS     0.000302219
 Search for a local minimum.
 Step number  12 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   11   12
 DE= -8.33D-04 DEPred=-7.17D-04 R= 1.16D+00
 TightC=F SS=  1.41D+00  RLast= 3.38D-01 DXNew= 3.4241D+00 1.0141D+00
 Trust test= 1.16D+00 RLast= 3.38D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00163   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00259   0.00360   0.00492   0.00528   0.00555
     Eigenvalues ---    0.00673   0.00709   0.00745   0.00788   0.00817
     Eigenvalues ---    0.01046   0.01204   0.01267   0.01357   0.01383
     Eigenvalues ---    0.01396   0.01504   0.01593   0.01628   0.01655
     Eigenvalues ---    0.01699   0.01712   0.01789   0.01827   0.01830
     Eigenvalues ---    0.01836   0.01936   0.01940   0.02011   0.02066
     Eigenvalues ---    0.02078   0.02125   0.02187   0.02256   0.02268
     Eigenvalues ---    0.02286   0.02325   0.02336   0.03013   0.03129
     Eigenvalues ---    0.03243   0.03367   0.03474   0.03547   0.03981
     Eigenvalues ---    0.04049   0.04176   0.04435   0.04740   0.04888
     Eigenvalues ---    0.05092   0.05338   0.05368   0.05378   0.05388
     Eigenvalues ---    0.05390   0.05409   0.05425   0.05480   0.05522
     Eigenvalues ---    0.05526   0.05533   0.05564   0.05780   0.06121
     Eigenvalues ---    0.06890   0.07036   0.07347   0.07444   0.07607
     Eigenvalues ---    0.07679   0.07968   0.08268   0.08399   0.09088
     Eigenvalues ---    0.09244   0.09338   0.09429   0.09553   0.09596
     Eigenvalues ---    0.10086   0.10177   0.11610   0.12000   0.12309
     Eigenvalues ---    0.12503   0.12643   0.12848   0.12998   0.13094
     Eigenvalues ---    0.13506   0.13835   0.14400   0.15458   0.15866
     Eigenvalues ---    0.15924   0.15933   0.15978   0.15995   0.15996
     Eigenvalues ---    0.15998   0.15998   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16003   0.16008   0.16017
     Eigenvalues ---    0.16022   0.16107   0.16229   0.16576   0.17247
     Eigenvalues ---    0.17701   0.18008   0.18869   0.19758   0.21430
     Eigenvalues ---    0.21646   0.21821   0.22071   0.22297   0.22413
     Eigenvalues ---    0.22797   0.22872   0.23012   0.23511   0.23550
     Eigenvalues ---    0.23716   0.24364   0.24794   0.24905   0.25064
     Eigenvalues ---    0.25124   0.25372   0.25607   0.26132   0.27155
     Eigenvalues ---    0.27520   0.28037   0.28074   0.28201   0.28339
     Eigenvalues ---    0.30006   0.30356   0.31241   0.31451   0.31530
     Eigenvalues ---    0.31770   0.33603   0.33653   0.33657   0.33661
     Eigenvalues ---    0.33663   0.33814   0.33838   0.33861   0.33896
     Eigenvalues ---    0.33908   0.33969   0.33977   0.33998   0.34031
     Eigenvalues ---    0.34044   0.34050   0.34084   0.34099   0.34104
     Eigenvalues ---    0.34162   0.34167   0.34169   0.34179   0.34181
     Eigenvalues ---    0.34205   0.34230   0.34234   0.34245   0.34499
     Eigenvalues ---    0.34639   0.35217   0.35799   0.36089   0.36249
     Eigenvalues ---    0.36329   0.36353   0.36383   0.36422   0.39245
     Eigenvalues ---    0.39512   0.40068   0.42365   0.42488   0.42706
     Eigenvalues ---    0.45126   0.45185   0.45367   0.45516   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45694   0.46984   0.48559
     Eigenvalues ---    0.49162   0.49324   0.51364   0.53389   0.54847
     Eigenvalues ---    0.54916   0.55149   0.55499   0.71697   0.78217
     Eigenvalues ---    0.795231000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-1.64616352D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.11964   -0.12030    0.04168   -0.28564    0.24462
 Iteration  1 RMS(Cart)=  0.07595338 RMS(Int)=  0.00140265
 Iteration  2 RMS(Cart)=  0.00336423 RMS(Int)=  0.00034981
 Iteration  3 RMS(Cart)=  0.00000227 RMS(Int)=  0.00034981
 Iteration  4 RMS(Cart)=  0.00000149 RMS(Int)=  0.00034981
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00034981
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599  -0.00016   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250  -0.00038   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00022   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299  -0.00001   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00043   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695  -0.00014   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140  -0.00015   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547  -0.00003   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582  -0.00022   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00019   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913  -0.00003   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00006   0.00000   0.00000   0.00000  -0.89220
    R1        2.93426  -0.00026  -0.00005  -0.00067  -0.00058   2.93367
    R2        2.07185   0.00005   0.00007   0.00025   0.00053   2.07237
    R3        2.07040   0.00002  -0.00006  -0.00016  -0.00033   2.07007
    R4        2.07581  -0.00002  -0.00005  -0.00021  -0.00044   2.07537
    R5        2.84226  -0.00014  -0.00027  -0.00041  -0.00088   2.84138
    R6        2.07019  -0.00011   0.00001   0.00007   0.00008   2.07027
    R7        2.07921   0.00005   0.00003   0.00012   0.00015   2.07935
    R8        2.62368  -0.00016  -0.00003  -0.00005   0.00004   2.62371
    R9        2.65293  -0.00010  -0.00006  -0.00016  -0.00033   2.65260
   R10        2.65494  -0.00016   0.00019   0.00025   0.00042   2.65536
   R11        2.03813  -0.00007  -0.00015   0.00048   0.00033   2.03846
   R12        2.60099   0.00023  -0.00025  -0.00006  -0.00053   2.60046
   R13        1.91181   0.00000  -0.00001   0.00000  -0.00001   1.91179
   R14        2.53181   0.00002   0.00022   0.00013   0.00031   2.53213
   R15        2.03634  -0.00002  -0.00012   0.00005  -0.00007   2.03627
   R16        4.23213   0.00099   0.00199   0.00541   0.00728   4.23941
   R17        2.91759   0.00017   0.00019   0.00080   0.00091   2.91850
   R18        2.07384   0.00000  -0.00011   0.00011  -0.00006   2.07378
   R19        2.07700   0.00005  -0.00014   0.00012  -0.00003   2.07698
   R20        2.07514  -0.00008  -0.00003  -0.00011  -0.00003   2.07511
   R21        2.93066  -0.00005  -0.00002  -0.00035  -0.00047   2.93019
   R22        2.07607   0.00006   0.00001   0.00018   0.00019   2.07626
   R23        2.07309   0.00000  -0.00001  -0.00013  -0.00014   2.07295
   R24        2.87244  -0.00003  -0.00018   0.00082   0.00057   2.87302
   R25        2.06937  -0.00002   0.00005   0.00008   0.00013   2.06950
   R26        2.07555   0.00007  -0.00006   0.00008   0.00002   2.07558
   R27        2.38158  -0.00015  -0.00010  -0.00228  -0.00239   2.37920
   R28        2.56598  -0.00006   0.00033   0.00043   0.00069   2.56668
   R29        2.10332   0.00037   0.00200  -0.00266  -0.00071   2.10262
   R30        2.91785  -0.00009   0.00016   0.00024   0.00065   2.91850
   R31        2.07276  -0.00001  -0.00008  -0.00004  -0.00024   2.07252
   R32        2.07037   0.00004   0.00008   0.00015   0.00023   2.07059
   R33        2.07297   0.00003  -0.00002  -0.00006  -0.00007   2.07290
   R34        2.84596   0.00004   0.00018   0.00009   0.00028   2.84624
   R35        2.07922  -0.00004  -0.00009  -0.00012  -0.00021   2.07902
   R36        2.07979  -0.00007  -0.00001  -0.00047  -0.00047   2.07931
   R37        2.62019   0.00064   0.00003   0.00101   0.00085   2.62105
   R38        2.65512  -0.00017   0.00026   0.00009   0.00048   2.65560
   R39        2.64993  -0.00002   0.00025  -0.00013   0.00001   2.64993
   R40        2.03551   0.00004   0.00018   0.00024   0.00042   2.03592
   R41        2.59834   0.00000  -0.00017  -0.00029  -0.00030   2.59804
   R42        1.91288   0.00001  -0.00003   0.00004   0.00001   1.91288
   R43        2.53059  -0.00078  -0.00018  -0.00032  -0.00053   2.53007
   R44        2.03666  -0.00004  -0.00003   0.00003   0.00001   2.03667
   R45        3.97324  -0.00001  -0.00001  -0.01142  -0.01149   3.96176
   R46        2.91960   0.00003  -0.00034  -0.00015  -0.00057   2.91903
   R47        2.07231   0.00005   0.00002   0.00017   0.00019   2.07250
   R48        2.07260  -0.00003  -0.00006  -0.00013  -0.00031   2.07229
   R49        2.07034  -0.00001   0.00002  -0.00003   0.00015   2.07049
   R50        2.84251  -0.00005  -0.00029   0.00023  -0.00022   2.84229
   R51        2.07881   0.00005  -0.00006   0.00005  -0.00002   2.07879
   R52        2.07922  -0.00005   0.00008  -0.00008  -0.00001   2.07921
   R53        2.61612   0.00020  -0.00005   0.00068   0.00052   2.61664
   R54        2.65573   0.00008   0.00029   0.00031   0.00061   2.65634
   R55        2.64474  -0.00059  -0.00009  -0.00033  -0.00059   2.64415
   R56        2.03116   0.00034   0.00053   0.00113   0.00166   2.03282
   R57        2.60010   0.00042  -0.00001   0.00059   0.00060   2.60070
   R58        1.91282   0.00002  -0.00002   0.00006   0.00004   1.91286
   R59        2.52379   0.00027   0.00012   0.00013   0.00025   2.52405
   R60        2.03609  -0.00014  -0.00001  -0.00031  -0.00032   2.03577
   R61        3.79959  -0.00070   0.00133  -0.00243  -0.00125   3.79834
   R62        1.85544   0.00012   0.00036  -0.00059  -0.00023   1.85521
   R63        2.52527  -0.00037  -0.00130   0.00116  -0.00017   2.52510
   R64        3.62782  -0.00133  -0.00137  -0.00445  -0.00584   3.62198
   R65        2.38860  -0.00028   0.00027   0.00096   0.00157   2.39017
   R66        2.59338  -0.00032  -0.00173  -0.00327  -0.00567   2.58772
   R67        2.87196   0.00009  -0.00084  -0.00115  -0.00199   2.86996
   R68        4.83916   0.00172  -0.00684   0.03520   0.02929   4.86845
   R69        2.77616  -0.00144  -0.00193  -0.00646  -0.00938   2.76678
   R70        1.91408  -0.00014   0.00002  -0.00038  -0.00036   1.91372
   R71        2.89960  -0.00056   0.00059  -0.00077  -0.00097   2.89863
   R72        2.07186   0.00107  -0.00116   0.00189   0.00073   2.07259
   R73        2.06973   0.00008   0.00050   0.00010   0.00059   2.07033
   R74        2.40612   0.00042   0.00063   0.00286   0.00364   2.40976
   R75        2.56290  -0.00053  -0.00017  -0.00282  -0.00299   2.55992
   R76        4.31874  -0.00084  -0.00901  -0.01330  -0.02205   4.29669
   R77        1.91677   0.00000  -0.00002   0.00018   0.00017   1.91693
   R78        2.78108   0.00014   0.00056   0.00056   0.00112   2.78220
   R79        2.07121  -0.00002  -0.00010  -0.00005  -0.00015   2.07106
   R80        2.06274  -0.00001   0.00007   0.00007   0.00014   2.06289
   R81        2.07074  -0.00001  -0.00013  -0.00025  -0.00038   2.07036
   R82        2.07156   0.00024  -0.00004   0.00056   0.00052   2.07209
   R83        2.06899  -0.00025  -0.00038  -0.00075  -0.00113   2.06786
   R84        2.06953   0.00000   0.00025   0.00009   0.00034   2.06988
    A1        1.92352   0.00017  -0.00040   0.00039  -0.00017   1.92335
    A2        1.93242   0.00003   0.00021   0.00027   0.00049   1.93291
    A3        1.95045   0.00000   0.00010  -0.00023  -0.00008   1.95037
    A4        1.88955  -0.00009   0.00000  -0.00030  -0.00037   1.88918
    A5        1.87847  -0.00008   0.00006  -0.00003   0.00000   1.87847
    A6        1.88742  -0.00004   0.00004  -0.00012   0.00011   1.88753
    A7        1.98313   0.00011   0.00027   0.00102   0.00069   1.98382
    A8        1.90684  -0.00005   0.00022   0.00090   0.00134   1.90818
    A9        1.90669   0.00007  -0.00006  -0.00082  -0.00072   1.90597
   A10        1.88328  -0.00001   0.00003   0.00087   0.00105   1.88433
   A11        1.92190  -0.00013  -0.00048  -0.00191  -0.00223   1.91967
   A12        1.85766   0.00000   0.00003  -0.00008  -0.00012   1.85754
   A13        2.30821  -0.00013  -0.00011   0.00065   0.00078   2.30898
   A14        2.14406   0.00015   0.00004  -0.00015  -0.00054   2.14353
   A15        1.83045  -0.00001   0.00014   0.00003   0.00017   1.83063
   A16        1.91953   0.00017  -0.00013   0.00011  -0.00034   1.91919
   A17        2.23842  -0.00004  -0.00018   0.00085   0.00076   2.23918
   A18        2.12514  -0.00012   0.00030  -0.00072  -0.00033   2.12481
   A19        1.89347  -0.00004   0.00000   0.00039   0.00031   1.89379
   A20        2.19193   0.00003   0.00018  -0.00010   0.00011   2.19204
   A21        2.19778   0.00001  -0.00018  -0.00029  -0.00044   2.19734
   A22        1.92534  -0.00005   0.00006  -0.00022  -0.00017   1.92517
   A23        2.15957  -0.00005  -0.00039  -0.00030  -0.00070   2.15887
   A24        2.19826   0.00010   0.00034   0.00055   0.00088   2.19914
   A25        1.85582  -0.00006  -0.00007   0.00026   0.00007   1.85589
   A26        2.21321   0.00029   0.00158   0.00569   0.00786   2.22106
   A27        2.21330  -0.00022  -0.00161  -0.00500  -0.00731   2.20599
   A28        1.93902   0.00005   0.00024   0.00052   0.00081   1.93983
   A29        1.93556  -0.00003  -0.00030  -0.00021  -0.00048   1.93508
   A30        1.93254  -0.00013  -0.00013  -0.00042  -0.00058   1.93196
   A31        1.88986   0.00001   0.00003  -0.00028  -0.00021   1.88965
   A32        1.88199   0.00005   0.00005   0.00028   0.00029   1.88229
   A33        1.88283   0.00006   0.00012   0.00012   0.00018   1.88301
   A34        1.96806   0.00064   0.00001   0.00208   0.00186   1.96992
   A35        1.91459  -0.00013  -0.00018   0.00070   0.00062   1.91521
   A36        1.91298  -0.00014   0.00017  -0.00067  -0.00044   1.91254
   A37        1.89571  -0.00021  -0.00028   0.00051   0.00028   1.89599
   A38        1.89627  -0.00029   0.00059  -0.00224  -0.00159   1.89468
   A39        1.87375   0.00011  -0.00032  -0.00052  -0.00087   1.87288
   A40        1.93215   0.00024  -0.00041   0.00035  -0.00025   1.93190
   A41        1.93769   0.00005   0.00029   0.00116   0.00147   1.93916
   A42        1.90841  -0.00029  -0.00030  -0.00255  -0.00278   1.90563
   A43        1.90452  -0.00008   0.00044   0.00191   0.00240   1.90691
   A44        1.89014   0.00003   0.00011  -0.00059  -0.00041   1.88973
   A45        1.88984   0.00006  -0.00013  -0.00032  -0.00048   1.88936
   A46        2.14372  -0.00016  -0.00032   0.00188   0.00148   2.14520
   A47        2.00879  -0.00002  -0.00019   0.00067   0.00032   2.00910
   A48        2.12955   0.00019   0.00110  -0.00191  -0.00089   2.12866
   A49        1.91585  -0.00035   0.00279  -0.00778  -0.00501   1.91084
   A50        1.94052  -0.00003   0.00026  -0.00033  -0.00009   1.94043
   A51        1.92252   0.00009  -0.00006   0.00056   0.00043   1.92294
   A52        1.94053   0.00003  -0.00008   0.00013  -0.00003   1.94050
   A53        1.87913  -0.00003  -0.00006  -0.00122  -0.00120   1.87793
   A54        1.89222  -0.00003  -0.00004  -0.00042  -0.00038   1.89184
   A55        1.88696  -0.00004  -0.00002   0.00128   0.00127   1.88822
   A56        1.97172   0.00017   0.00079   0.00038   0.00108   1.97280
   A57        1.90519  -0.00003  -0.00061  -0.00179  -0.00243   1.90276
   A58        1.90465  -0.00005   0.00015   0.00164   0.00186   1.90652
   A59        1.91278  -0.00009  -0.00038  -0.00139  -0.00174   1.91104
   A60        1.90938  -0.00004  -0.00012   0.00101   0.00091   1.91029
   A61        1.85654   0.00003   0.00014   0.00015   0.00028   1.85682
   A62        2.31046   0.00053   0.00067   0.00089   0.00131   2.31177
   A63        2.14555  -0.00045  -0.00059  -0.00102  -0.00133   2.14422
   A64        1.82714  -0.00009  -0.00010   0.00007  -0.00007   1.82707
   A65        1.91539  -0.00027  -0.00039  -0.00110  -0.00142   1.91397
   A66        2.24805   0.00027   0.00001   0.00137   0.00139   2.24944
   A67        2.11958   0.00000   0.00026  -0.00027   0.00000   2.11958
   A68        1.90243  -0.00004   0.00041   0.00051   0.00093   1.90335
   A69        2.18934   0.00003   0.00004  -0.00023  -0.00019   2.18915
   A70        2.19122   0.00002  -0.00046  -0.00023  -0.00070   2.19052
   A71        1.91153   0.00020  -0.00052  -0.00076  -0.00144   1.91009
   A72        2.19681  -0.00013  -0.00025   0.00242   0.00222   2.19903
   A73        2.17484  -0.00007   0.00082  -0.00164  -0.00078   2.17406
   A74        1.86827   0.00020   0.00060   0.00133   0.00203   1.87030
   A75        2.24247  -0.00098  -0.00389  -0.00896  -0.01321   2.22926
   A76        2.17219   0.00078   0.00261   0.00790   0.01129   2.18348
   A77        1.93939   0.00008  -0.00016   0.00048   0.00035   1.93974
   A78        1.94091  -0.00005   0.00018  -0.00024   0.00004   1.94096
   A79        1.92472  -0.00002  -0.00003  -0.00002  -0.00012   1.92460
   A80        1.89192   0.00000   0.00008   0.00023   0.00039   1.89230
   A81        1.87913  -0.00003   0.00001  -0.00009  -0.00020   1.87893
   A82        1.88575   0.00001  -0.00008  -0.00038  -0.00049   1.88526
   A83        1.95077  -0.00020  -0.00016   0.00033  -0.00021   1.95056
   A84        1.91052  -0.00007  -0.00035  -0.00170  -0.00199   1.90853
   A85        1.90570   0.00017   0.00068   0.00161   0.00247   1.90817
   A86        1.91708   0.00010   0.00010  -0.00064  -0.00044   1.91664
   A87        1.92018   0.00003  -0.00029   0.00045   0.00026   1.92044
   A88        1.85720  -0.00002   0.00003  -0.00008  -0.00009   1.85711
   A89        2.28563  -0.00025   0.00016   0.00054   0.00044   2.28607
   A90        2.16875   0.00024  -0.00035  -0.00044  -0.00062   2.16813
   A91        1.82879   0.00001   0.00025  -0.00012   0.00018   1.82897
   A92        1.91399   0.00008  -0.00061  -0.00004  -0.00069   1.91330
   A93        2.24733   0.00015   0.00022   0.00152   0.00173   2.24906
   A94        2.12184  -0.00024   0.00042  -0.00143  -0.00102   2.12082
   A95        1.89908  -0.00010   0.00012   0.00011   0.00016   1.89924
   A96        2.19344   0.00006   0.00003   0.00002   0.00008   2.19351
   A97        2.19067   0.00004  -0.00019  -0.00013  -0.00029   2.19038
   A98        1.91100  -0.00019  -0.00061  -0.00033  -0.00102   1.90998
   A99        2.19404   0.00017   0.00041   0.00114   0.00159   2.19564
   A100       2.17806   0.00003   0.00013  -0.00081  -0.00065   2.17742
   A101       1.87189   0.00020   0.00079   0.00051   0.00136   1.87324
   A102       2.18914   0.00059   0.00320  -0.00096   0.00205   2.19119
   A103       2.21701  -0.00080  -0.00396  -0.00150  -0.00521   2.21180
   A104       1.75232   0.00051   0.00220   0.01651   0.01862   1.77095
   A105       1.99693  -0.00022  -0.00038  -0.00195  -0.00236   1.99457
   A106       2.29100  -0.00006   0.00260  -0.00411  -0.00147   2.28953
   A107       2.12227   0.00009  -0.00091   0.00046   0.00151   2.12379
   A108       2.12724  -0.00006   0.00255   0.00080   0.00235   2.12958
   A109       2.03352  -0.00004  -0.00176  -0.00101  -0.00379   2.02974
   A110       2.29723  -0.00131   0.00013  -0.03502  -0.03143   2.26580
   A111       2.13046   0.00009   0.00252  -0.00019   0.00259   2.13305
   A112       2.07666   0.00009  -0.00179   0.00237  -0.00009   2.07657
   A113       2.07440  -0.00017  -0.00002  -0.00027  -0.00098   2.07343
   A114       1.96678   0.00100   0.00679   0.01252   0.01935   1.98614
   A115       1.90159  -0.00030  -0.00280  -0.00513  -0.00762   1.89397
   A116       1.90398   0.00015  -0.00142   0.00024  -0.00161   1.90237
   A117       1.82263  -0.00009  -0.00398  -0.00536  -0.00943   1.81320
   A118       1.95214  -0.00074   0.00195  -0.00030   0.00169   1.95383
   A119       1.91453  -0.00004  -0.00093  -0.00268  -0.00360   1.91093
   A120       2.10776  -0.00029  -0.00315  -0.00075  -0.00296   2.10480
   A121       2.03605  -0.00016   0.00068  -0.00143  -0.00146   2.03459
   A122       2.13854   0.00044   0.00225   0.00109   0.00261   2.14114
   A123       2.08212  -0.00104  -0.00334  -0.01570  -0.01954   2.06258
   A124       2.06503   0.00020   0.00015  -0.00042  -0.00045   2.06458
   A125       2.15823  -0.00029  -0.00018  -0.00151  -0.00186   2.15637
   A126       2.04998   0.00006  -0.00047  -0.00158  -0.00223   2.04775
   A127       1.92830   0.00000  -0.00008   0.00018   0.00010   1.92840
   A128       1.88976   0.00002   0.00058   0.00024   0.00082   1.89058
   A129       1.92083  -0.00035  -0.00037  -0.00382  -0.00420   1.91664
   A130       1.91000   0.00009   0.00010   0.00084   0.00094   1.91094
   A131       1.91236   0.00022   0.00012   0.00260   0.00272   1.91508
   A132       1.90224   0.00003  -0.00034  -0.00006  -0.00041   1.90184
   A133       1.90777  -0.00045  -0.00307  -0.00464  -0.00772   1.90005
   A134       1.90306   0.00049   0.00067   0.00420   0.00486   1.90792
   A135       1.97233   0.00038   0.00213   0.00267   0.00479   1.97712
   A136       1.87687   0.00000   0.00095   0.00101   0.00197   1.87884
   A137       1.89510  -0.00016  -0.00168  -0.00266  -0.00434   1.89075
   A138       1.90636  -0.00028   0.00095  -0.00067   0.00027   1.90663
   A139       1.78613   0.00031   0.00278   0.00157   0.00471   1.79085
   A140       1.56074   0.00012   0.00217   0.00710   0.01015   1.57089
   A141       1.67522   0.00004   0.00095  -0.00305  -0.00314   1.67208
   A142       2.98401   0.00024  -0.00534   0.01311   0.00871   2.99272
   A143       1.61389  -0.00046  -0.00511  -0.00432  -0.01078   1.60311
   A144       1.63790  -0.00018   0.00229   0.00127   0.00343   1.64133
   A145       1.60442   0.00002  -0.00256  -0.00013  -0.00253   1.60189
   A146       1.48134  -0.00051  -0.00083  -0.00842  -0.00903   1.47230
   A147       1.47708   0.00005  -0.00808   0.00585  -0.00157   1.47551
   A148       1.52405   0.00021   0.00042   0.00187   0.00288   1.52693
   A149       1.55549  -0.00017   0.00481  -0.00940  -0.00525   1.55024
   A150       1.48996  -0.00008  -0.00088  -0.00389  -0.00517   1.48479
   A151       1.40491   0.00066   0.00405   0.01109   0.01551   1.42042
   A152       3.10754  -0.00016  -0.00831  -0.01719  -0.02532   3.08223
   A153       3.40002  -0.00015  -0.00233  -0.00275  -0.00607   3.39395
   A154       3.23597   0.00015   0.00312   0.00405   0.00701   3.24298
   A155       3.34527  -0.00019   0.00753  -0.04630  -0.03887   3.30640
   A156       3.12232  -0.00006  -0.00346  -0.00510  -0.00915   3.11318
   A157       3.26564  -0.00009   0.00068   0.00222   0.00304   3.26868
    D1        3.12406   0.00002   0.00057   0.00376   0.00432   3.12838
    D2        1.02016   0.00000   0.00021   0.00133   0.00156   1.02172
    D3       -1.00557  -0.00002   0.00009   0.00138   0.00137  -1.00420
    D4        1.03396   0.00001   0.00070   0.00371   0.00458   1.03854
    D5       -1.06994  -0.00002   0.00033   0.00128   0.00182  -1.06812
    D6       -3.09567  -0.00003   0.00021   0.00133   0.00162  -3.09405
    D7       -1.07126   0.00003   0.00044   0.00383   0.00416  -1.06710
    D8        3.10803   0.00001   0.00007   0.00140   0.00140   3.10943
    D9        1.08230   0.00000  -0.00005   0.00145   0.00120   1.08350
   D10       -1.95822  -0.00017  -0.00169  -0.02552  -0.02722  -1.98544
   D11        1.14554   0.00018   0.00235  -0.00368  -0.00144   1.14410
   D12        0.15890  -0.00018  -0.00122  -0.02310  -0.02433   0.13457
   D13       -3.02053   0.00017   0.00282  -0.00126   0.00145  -3.01908
   D14        2.17973  -0.00025  -0.00143  -0.02373  -0.02508   2.15466
   D15       -0.99969   0.00010   0.00261  -0.00189   0.00070  -0.99899
   D16        3.12430  -0.00040   0.00267  -0.00704  -0.00464   3.11966
   D17       -0.03176   0.00011   0.00246   0.01252   0.01494  -0.01682
   D18        0.01559  -0.00071  -0.00084  -0.02602  -0.02705  -0.01145
   D19       -3.14047  -0.00020  -0.00105  -0.00646  -0.00746   3.13525
   D20       -3.12092   0.00004  -0.00254  -0.00530  -0.00761  -3.12854
   D21        0.02401   0.00000  -0.00148  -0.00365  -0.00503   0.01898
   D22       -0.00830   0.00031   0.00056   0.01144   0.01213   0.00383
   D23        3.13663   0.00027   0.00161   0.01309   0.01471  -3.13184
   D24       -0.01721   0.00085   0.00082   0.03116   0.03215   0.01494
   D25       -3.11656   0.00050   0.00443   0.00793   0.01259  -3.10397
   D26        3.13775   0.00038   0.00101   0.01308   0.01406  -3.13137
   D27        0.03840   0.00003   0.00463  -0.01015  -0.00549   0.03291
   D28       -0.00221   0.00022  -0.00007   0.00781   0.00771   0.00550
   D29       -3.13705  -0.00002   0.00086   0.00315   0.00388  -3.13318
   D30        3.13602   0.00026  -0.00113   0.00615   0.00512   3.14114
   D31        0.00119   0.00002  -0.00021   0.00149   0.00129   0.00247
   D32        0.01170  -0.00065  -0.00045  -0.02352  -0.02406  -0.01235
   D33        3.11105  -0.00028  -0.00404   0.00005  -0.00424   3.10681
   D34       -3.13683  -0.00040  -0.00140  -0.01874  -0.02012   3.12624
   D35       -0.03748  -0.00003  -0.00499   0.00483  -0.00031  -0.03779
   D36        1.80280   0.00034  -0.00518   0.01697   0.01158   1.81438
   D37       -2.84309   0.00018  -0.00241   0.01984   0.01739  -2.82570
   D38        0.17445   0.00027  -0.00309   0.01762   0.01435   0.18880
   D39       -1.99261   0.00027  -0.01329   0.05615   0.04214  -1.95047
   D40       -1.31952   0.00040  -0.00172   0.02207   0.02073  -1.29879
   D41       -1.28815  -0.00009  -0.00087  -0.01108  -0.01202  -1.30017
   D42        0.34914  -0.00025   0.00191  -0.00821  -0.00621   0.34293
   D43       -2.91650  -0.00016   0.00122  -0.01043  -0.00924  -2.92574
   D44        1.19963  -0.00016  -0.00897   0.02810   0.01855   1.21817
   D45        1.87271  -0.00004   0.00259  -0.00598  -0.00287   1.86984
   D46        1.09203  -0.00004   0.00173  -0.00532  -0.00356   1.08847
   D47       -3.07595   0.00003   0.00125  -0.00278  -0.00150  -3.07745
   D48       -1.02275   0.00001   0.00085  -0.00339  -0.00246  -1.02522
   D49       -1.01073  -0.00006   0.00174  -0.00517  -0.00351  -1.01423
   D50        1.10448   0.00001   0.00125  -0.00263  -0.00146   1.10302
   D51       -3.12551  -0.00002   0.00086  -0.00324  -0.00241  -3.12792
   D52       -3.10033  -0.00003   0.00186  -0.00491  -0.00304  -3.10337
   D53       -0.98513   0.00004   0.00138  -0.00236  -0.00099  -0.98612
   D54        1.06807   0.00001   0.00098  -0.00298  -0.00194   1.06612
   D55       -1.06853   0.00002  -0.00240   0.01462   0.01228  -1.05625
   D56        1.04957   0.00011  -0.00191   0.01805   0.01615   1.06571
   D57        3.13364   0.00002  -0.00209   0.01674   0.01468  -3.13487
   D58        3.08874  -0.00009  -0.00197   0.01200   0.01008   3.09882
   D59       -1.07635  -0.00001  -0.00149   0.01544   0.01394  -1.06240
   D60        1.00772  -0.00009  -0.00167   0.01412   0.01248   1.02020
   D61        1.05573   0.00005  -0.00175   0.01356   0.01182   1.06756
   D62       -3.10936   0.00014  -0.00127   0.01700   0.01569  -3.09367
   D63       -1.02529   0.00006  -0.00145   0.01568   0.01423  -1.01106
   D64       -0.95013  -0.00006  -0.01131   0.01766   0.00631  -0.94382
   D65        2.14132   0.00037   0.00228   0.03186   0.03408   2.17539
   D66       -3.08768  -0.00022  -0.01170   0.01471   0.00302  -3.08466
   D67        0.00376   0.00021   0.00189   0.02891   0.03079   0.03455
   D68        1.14188  -0.00026  -0.01185   0.01437   0.00250   1.14438
   D69       -2.04987   0.00017   0.00174   0.02857   0.03027  -2.01959
   D70       -3.00944  -0.00013  -0.00579   0.00121  -0.00453  -3.01397
   D71        0.08245   0.00028   0.00768   0.01540   0.02303   0.10547
   D72        0.01525  -0.00020  -0.00875  -0.00752  -0.01621  -0.00096
   D73        2.31752   0.00008  -0.00906   0.01836   0.00929   2.32681
   D74       -1.06277   0.00002   0.00013   0.00021   0.00037  -1.06239
   D75        1.07003   0.00001  -0.00026  -0.00260  -0.00287   1.06716
   D76        3.09236   0.00000  -0.00035  -0.00250  -0.00286   3.08950
   D77        3.13879   0.00002   0.00008   0.00159   0.00165   3.14044
   D78       -1.01160   0.00000  -0.00031  -0.00122  -0.00160  -1.01320
   D79        1.01073   0.00000  -0.00040  -0.00113  -0.00158   1.00915
   D80        1.04737  -0.00001   0.00020  -0.00047  -0.00020   1.04717
   D81       -3.10302  -0.00003  -0.00019  -0.00328  -0.00344  -3.10646
   D82       -1.08069  -0.00003  -0.00028  -0.00318  -0.00342  -1.08412
   D83        0.25755   0.00008  -0.00971   0.07347   0.06368   0.32123
   D84       -2.89449   0.00014  -0.01043   0.06478   0.05425  -2.84024
   D85       -1.87098   0.00006  -0.00920   0.07651   0.06731  -1.80367
   D86        1.26016   0.00012  -0.00991   0.06782   0.05788   1.31804
   D87        2.38296   0.00010  -0.00908   0.07654   0.06745   2.45041
   D88       -0.76909   0.00015  -0.00979   0.06785   0.05802  -0.71107
   D89        3.13853  -0.00001  -0.00194  -0.01295  -0.01496   3.12357
   D90        0.01619   0.00002   0.00029  -0.01312  -0.01283   0.00337
   D91        0.00601  -0.00005  -0.00134  -0.00541  -0.00677  -0.00076
   D92       -3.11633  -0.00003   0.00090  -0.00557  -0.00463  -3.12096
   D93       -3.13797  -0.00004   0.00170   0.00943   0.01115  -3.12683
   D94       -0.01682   0.00008   0.00137   0.01182   0.01320  -0.00362
   D95       -0.00437   0.00001   0.00114   0.00280   0.00397  -0.00040
   D96        3.11679   0.00012   0.00081   0.00519   0.00602   3.12281
   D97       -0.00552   0.00008   0.00105   0.00611   0.00719   0.00166
   D98       -3.12343   0.00001   0.00775  -0.00655   0.00133  -3.12210
   D99        3.11848   0.00006  -0.00099   0.00628   0.00526   3.12374
   D100       0.00057  -0.00001   0.00571  -0.00638  -0.00059  -0.00002
   D101       0.00110   0.00004  -0.00053   0.00091   0.00037   0.00147
   D102      -3.13598   0.00015  -0.00312  -0.00388  -0.00698   3.14023
   D103      -3.12003  -0.00008  -0.00021  -0.00148  -0.00170  -3.12172
   D104       0.02608   0.00003  -0.00280  -0.00627  -0.00904   0.01704
   D105       0.00265  -0.00007  -0.00031  -0.00422  -0.00455  -0.00190
   D106       3.12175  -0.00004  -0.00692   0.00751   0.00070   3.12245
   D107       3.13980  -0.00018   0.00222   0.00050   0.00268  -3.14071
   D108      -0.02428  -0.00014  -0.00440   0.01223   0.00793  -0.01636
   D109      -0.02914   0.00026   0.02062  -0.01724   0.00418  -0.02497
   D110      -1.60433   0.00016   0.01771  -0.02491  -0.00734  -1.61167
   D111       1.65602   0.00032   0.02113  -0.02031   0.00065   1.65668
   D112      -3.07476   0.00013   0.02606  -0.03003  -0.00470  -3.07945
   D113       3.13992   0.00020   0.02846  -0.03178  -0.00246   3.13745
   D114       1.56473   0.00010   0.02555  -0.03945  -0.01398   1.55076
   D115      -1.45810   0.00026   0.02898  -0.03484  -0.00598  -1.46409
   D116       0.09430   0.00006   0.03391  -0.04457  -0.01133   0.08297
   D117      -1.06489  -0.00003  -0.00058  -0.00337  -0.00409  -1.06898
   D118       3.09034   0.00002  -0.00035  -0.00161  -0.00203   3.08832
   D119       1.06367  -0.00001  -0.00058  -0.00148  -0.00220   1.06147
   D120       1.04435  -0.00001  -0.00046  -0.00291  -0.00333   1.04101
   D121      -1.08361   0.00005  -0.00023  -0.00115  -0.00127  -1.08488
   D122      -3.11028   0.00001  -0.00046  -0.00101  -0.00144  -3.11172
   D123       3.13595  -0.00004  -0.00046  -0.00356  -0.00399   3.13196
   D124       1.00799   0.00002  -0.00024  -0.00179  -0.00192   1.00607
   D125      -1.01868  -0.00002  -0.00046  -0.00166  -0.00210  -1.02078
   D126       0.21483   0.00007   0.00237  -0.00655  -0.00411   0.21073
   D127      -2.92172   0.00011  -0.00210  -0.00030  -0.00227  -2.92399
   D128       2.33901  -0.00008   0.00189  -0.00892  -0.00707   2.33194
   D129      -0.79754  -0.00004  -0.00258  -0.00268  -0.00524  -0.80278
   D130      -1.90537  -0.00003   0.00182  -0.00913  -0.00729  -1.91266
   D131       1.24126   0.00001  -0.00266  -0.00288  -0.00545   1.23581
   D132      -3.12988   0.00006   0.00160  -0.00725  -0.00555  -3.13543
   D133       0.00540   0.00013  -0.00078   0.00341   0.00260   0.00800
   D134       0.00740   0.00003   0.00541  -0.01259  -0.00712   0.00028
   D135      -3.14050   0.00010   0.00303  -0.00193   0.00102  -3.13948
   D136       3.13317  -0.00022   0.00037  -0.00225  -0.00198   3.13119
   D137      -0.00754   0.00003   0.00338   0.00428   0.00760   0.00005
   D138      -0.00448  -0.00019  -0.00313   0.00262  -0.00055  -0.00503
   D139       3.13799   0.00006  -0.00012   0.00916   0.00903  -3.13617
   D140      -0.00773   0.00015  -0.00581   0.01825   0.01241   0.00468
   D141       3.03105  -0.00001  -0.00302  -0.00111  -0.00452   3.02653
   D142       3.13964   0.00008  -0.00363   0.00847   0.00495  -3.13860
   D143      -0.10477  -0.00008  -0.00084  -0.01089  -0.01198  -0.11675
   D144      -0.00017   0.00029  -0.00036   0.00874   0.00838   0.00822
   D145      -3.12879   0.00026   0.00450   0.00862   0.01311  -3.11568
   D146       3.14055   0.00004  -0.00337   0.00222  -0.00118   3.13938
   D147       0.01193   0.00001   0.00150   0.00210   0.00355   0.01548
   D148       0.00475  -0.00027   0.00372  -0.01633  -0.01260  -0.00786
   D149      -3.03190  -0.00021   0.00079   0.00338   0.00402  -3.02788
   D150       3.13351  -0.00023  -0.00109  -0.01620  -0.01725   3.11627
   D151       0.09687  -0.00018  -0.00403   0.00352  -0.00062   0.09624
   D152      -1.47554  -0.00007   0.00156   0.01629   0.01724  -1.45830
   D153       0.31041   0.00025   0.00445   0.01834   0.02271   0.33311
   D154       1.78480  -0.00025   0.00266   0.01018   0.01313   1.79793
   D155      -3.08995   0.00040   0.00679   0.02097   0.02851  -3.06143
   D156       1.54297  -0.00018   0.00498  -0.00677  -0.00244   1.54053
   D157      -2.95427   0.00014   0.00787  -0.00471   0.00302  -2.95124
   D158      -1.47988  -0.00035   0.00608  -0.01287  -0.00655  -1.48643
   D159      -0.07144   0.00029   0.01021  -0.00208   0.00883  -0.06260
   D160       1.78024   0.00057   0.00651   0.02136   0.02856   1.80880
   D161      -0.01083   0.00025   0.00400   0.01997   0.02428   0.01345
   D162      -1.49159   0.00077   0.00497   0.02872   0.03344  -1.45815
   D163      -2.89718   0.00009   0.00124   0.01684   0.01742  -2.87976
   D164      -0.51414   0.00003  -0.00070  -0.00156  -0.00169  -0.51583
   D165      -2.30520  -0.00029  -0.00321  -0.00295  -0.00597  -2.31118
   D166       2.49722   0.00023  -0.00225   0.00580   0.00319   2.50041
   D167       1.09163  -0.00045  -0.00597  -0.00608  -0.01283   1.07880
   D168       0.77460   0.00035  -0.02700   0.05379   0.02740   0.80200
   D169      -2.38636   0.00011  -0.03788   0.06996   0.03279  -2.35358
   D170       0.11731  -0.00117   0.00689  -0.01334  -0.00592   0.11138
   D171      -3.08697  -0.00093   0.01495   0.02283   0.03817  -3.04881
   D172      -3.00590  -0.00094   0.01717  -0.02870  -0.01108  -3.01698
   D173       0.07300  -0.00069   0.02522   0.00747   0.03301   0.10601
   D174      -1.22534   0.00001   0.00838  -0.00495   0.00343  -1.22191
   D175       0.82191   0.00004   0.00816  -0.00397   0.00416   0.82607
   D176       2.94539   0.00029   0.01130  -0.00006   0.01123   2.95662
   D177       1.89782  -0.00022  -0.00188   0.01046   0.00859   1.90641
   D178      -2.33812  -0.00019  -0.00211   0.01144   0.00933  -2.32879
   D179      -0.21464   0.00005   0.00103   0.01535   0.01640  -0.19824
   D180       0.58714   0.00032   0.03465  -0.09084  -0.05600   0.53114
   D181       3.08953   0.00027   0.02754  -0.05314  -0.02620   3.06333
   D182       1.44261   0.00041   0.02456  -0.05471  -0.03075   1.41186
   D183      -1.58773   0.00032   0.02473  -0.05227  -0.02805  -1.61578
   D184      -0.09633   0.00027   0.02290  -0.05467  -0.03253  -0.12886
   D185      -1.53918  -0.00033   0.00058  -0.00210  -0.00132  -1.54050
   D186       0.47514  -0.00004  -0.00204  -0.00465  -0.00659   0.46855
   D187       2.56482  -0.00019  -0.00568  -0.01080  -0.01636   2.54846
   D188       1.66502  -0.00058  -0.00734  -0.03831  -0.04536   1.61966
   D189      -2.60384  -0.00030  -0.00996  -0.04086  -0.05064  -2.65448
   D190      -0.51417  -0.00044  -0.01360  -0.04702  -0.06040  -0.57457
   D191       0.86013  -0.00034   0.00013  -0.05653  -0.05585   0.80428
   D192      -2.32428  -0.00058  -0.00491  -0.08447  -0.08914  -2.41343
   D193      -1.20117  -0.00044   0.00241  -0.05355  -0.05078  -1.25195
   D194       1.89761  -0.00068  -0.00263  -0.08148  -0.08407   1.81354
   D195       3.01275   0.00005   0.00482  -0.04700  -0.04176   2.97099
   D196      -0.17166  -0.00020  -0.00022  -0.07494  -0.07505  -0.24671
   D197       0.93527   0.00063  -0.00274   0.05135   0.04813   0.98340
   D198      -2.16093   0.00090   0.00264   0.08103   0.08362  -2.07731
   D199      -0.00745   0.00047   0.00332   0.01922   0.02272   0.01527
   D200      -2.99392   0.00068   0.00800   0.04659   0.05479  -2.93913
   D201       3.09051   0.00020  -0.00198  -0.00931  -0.01148   3.07903
   D202       0.10403   0.00041   0.00271   0.01807   0.02059   0.12462
   D203       2.05075  -0.00019   0.00299  -0.00826  -0.00730   2.04345
   D204      -2.67373  -0.00005   0.00543  -0.00086   0.00347  -2.67026
   D205       0.37860  -0.00026   0.00176  -0.00539  -0.00486   0.37373
   D206      -1.19020  -0.00005  -0.00301   0.00441   0.00094  -1.18926
   D207      -2.18381  -0.00013  -0.00453  -0.00127  -0.00579  -2.18960
   D208      -0.09239  -0.00001  -0.00410   0.00002  -0.00407  -0.09646
   D209       1.98520  -0.00017  -0.00438  -0.00213  -0.00650   1.97870
   D210       1.11166   0.00006   0.00008   0.02579   0.02585   1.13751
   D211      -3.08011   0.00018   0.00051   0.02708   0.02757  -3.05254
   D212      -1.00252   0.00002   0.00023   0.02493   0.02514  -0.97737
         Item               Value     Threshold  Converged?
 Maximum Force            0.001719     0.000450     NO 
 RMS     Force            0.000304     0.000300     NO 
 Maximum Displacement     0.577218     0.001800     NO 
 RMS     Displacement     0.076488     0.001200     NO 
 Predicted change in Energy=-4.967908D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.118305    3.291408   -2.818419
      2          6           0        3.664702    1.843988   -3.148981
      3          6           0        2.328393    1.481575   -2.562700
      4          6           0        1.952931    0.567775   -1.587160
      5          7           0        1.131480    2.099127   -2.958154
      6          6           0        0.098733    1.558710   -2.226682
      7          7           0        0.564987    0.632752   -1.377766
      8          6           0        5.248373    1.453313    0.502239
      9          6           0        5.913229    0.440906    1.460456
     10          6           0        5.410659   -1.010366    1.247013
     11          6           0        3.912277   -1.100834    1.488018
     12          8           0        3.365360   -0.706195    2.551158
     13          8           0        3.192831   -1.616531    0.457855
     14          6           0       -0.431311    5.230797    2.339073
     15          6           0       -0.868972    4.191167    3.393971
     16          6           0       -1.046539    2.809460    2.821357
     17          6           0       -0.596732    2.216031    1.651194
     18          7           0       -1.763063    1.796843    3.481674
     19          6           0       -1.730307    0.653447    2.718969
     20          7           0       -1.026702    0.882159    1.603102
     21          6           0       -4.877643    3.414010   -1.339283
     22          6           0       -5.132507    2.078203   -2.071892
     23          6           0       -4.067535    1.061596   -1.764343
     24          6           0       -3.071175    1.052708   -0.802841
     25          7           0       -3.895693   -0.141689   -2.470387
     26          6           0       -2.825846   -0.821788   -1.934759
     27          7           0       -2.315730   -0.119239   -0.919763
     28          1           0        5.101920    3.490305   -3.260673
     29          1           0        4.193635    3.436640   -1.735271
     30          1           0        3.417835    4.038120   -3.215772
     31          1           0        4.405947    1.134892   -2.764345
     32          1           0        3.644703    1.711483   -4.241137
     33          1           0        2.579266   -0.113218   -1.032578
     34          1           0        1.045001    2.816590   -3.666151
     35          1           0       -0.931795    1.852425   -2.340062
     36          1           0        4.164497    1.501402    0.667084
     37          1           0        5.425406    1.174696   -0.546107
     38          1           0        5.657377    2.460546    0.657242
     39          1           0        7.002955    0.459036    1.321423
     40          1           0        5.711871    0.730882    2.499053
     41          1           0        5.635353   -1.360516    0.233987
     42          1           0        5.915054   -1.675629    1.960721
     43          1           0        0.533844    4.961001    1.893536
     44          1           0       -0.317509    6.216315    2.804248
     45          1           0       -1.172319    5.315377    1.534704
     46          1           0       -0.120634    4.161231    4.199865
     47          1           0       -1.811329    4.519630    3.857427
     48          1           0        0.007762    2.640288    0.866779
     49          1           0       -2.215594    1.890019    4.382336
     50          1           0       -2.191768   -0.287970    2.968676
     51          1           0       -4.885144    3.276100   -0.251293
     52          1           0       -3.911838    3.846355   -1.627129
     53          1           0       -5.660913    4.138716   -1.587784
     54          1           0       -5.173300    2.259159   -3.156186
     55          1           0       -6.120319    1.687955   -1.784603
     56          1           0       -2.851668    1.790578   -0.051478
     57          1           0       -4.459239   -0.453685   -3.251226
     58          1           0       -2.440641   -1.765541   -2.283302
     59          8           0        0.863055   -1.231520    1.074102
     60          1           0        1.029397   -0.789634    1.934843
     61          1           0        2.106599   -1.518057    0.677877
     62          6           0       -2.596198   -3.226155    1.273056
     63          8           0       -2.175594   -2.057564    1.512349
     64          7           0       -1.760973   -4.212674    0.821030
     65          6           0       -0.313089   -4.022208    0.716204
     66          6           0        0.138089   -3.433154   -0.626283
     67          8           0       -0.469755   -2.433480   -1.133521
     68          7           0        1.252504   -3.969151   -1.179332
     69          1           0       -0.006931   -3.267691    1.450963
     70          1           0        0.188307   -4.971150    0.936170
     71          1           0       -2.154781   -5.109908    0.565218
     72          1           0        1.714120   -4.728782   -0.690587
     73          6           0        1.961406   -3.371651   -2.323029
     74          1           0        2.069117   -4.102975   -3.132159
     75          1           0        1.381169   -2.518051   -2.678495
     76          1           0        2.950337   -3.022743   -2.005866
     77          6           0       -4.047565   -3.619016    1.486842
     78          1           0       -4.253370   -3.643346    2.563581
     79          1           0       -4.697482   -2.859365    1.041921
     80          1           0       -4.297265   -4.599023    1.066139
     81         29           0       -0.640434   -0.537123    0.109239
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0953382      0.0752996      0.0640049
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5186.1208982036 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34092 LenP2D=  123930.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.44D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999948   -0.008985    0.002325   -0.004271 Ang=  -1.17 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47681149     A.U. after   18 cycles
            NFock= 18  Conv=0.58D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34092 LenP2D=  123930.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000037888   -0.000205340   -0.000215786
      3        6           0.000536895    0.000570176   -0.000608669
      4        6          -0.000305841   -0.001210761    0.000911815
      5        7          -0.000297167   -0.000254603   -0.000343411
      6        6          -0.000073951   -0.000003057    0.000896713
      7        7           0.000062267   -0.000051131   -0.001520181
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000066210   -0.000033034   -0.000173215
     10        6           0.000024184   -0.001141976    0.000194534
     11        6          -0.000288292    0.002529865    0.000685514
     12        8          -0.000255254   -0.000816782   -0.000099496
     13        8          -0.000499515    0.000384624    0.000211049
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000010180   -0.000107263   -0.000000002
     16        6           0.000451962   -0.000013251    0.000141892
     17        6          -0.000157189    0.000181699   -0.000240208
     18        7          -0.000263331   -0.000018301    0.000363241
     19        6          -0.001625542    0.000060085   -0.000326222
     20        7           0.001298351    0.000078607    0.000159118
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000088486   -0.000078054   -0.000200645
     23        6          -0.000045759   -0.000005558   -0.000399656
     24        6           0.000596959    0.000676597    0.000194082
     25        7           0.000019489   -0.000146602    0.000181127
     26        6           0.000378801    0.000532511    0.000212235
     27        7          -0.002007472   -0.001361567    0.000392843
     28        1           0.000108876   -0.000102134    0.000116579
     29        1          -0.000002385   -0.000062716    0.000154161
     30        1           0.000022193   -0.000118845   -0.000003124
     31        1           0.000064040   -0.000177718    0.000029536
     32        1          -0.000092862    0.000109986   -0.000089776
     33        1           0.000144930   -0.000305121    0.000100999
     34        1          -0.000055756   -0.000060523    0.000067336
     35        1          -0.000029020   -0.000095347    0.000183601
     36        1           0.000015940    0.000054274    0.000047082
     37        1          -0.000080202   -0.000022236   -0.000026100
     38        1           0.000052816    0.000121167   -0.000020745
     39        1          -0.000002997   -0.000003740   -0.000044459
     40        1           0.000077400   -0.000050216    0.000061709
     41        1           0.000085892   -0.000000133    0.000005101
     42        1           0.000100927    0.000117492    0.000046927
     43        1          -0.000063462    0.000069531   -0.000084499
     44        1           0.000050497   -0.000029675   -0.000047311
     45        1          -0.000041254   -0.000093406   -0.000010834
     46        1           0.000053971    0.000082105    0.000071727
     47        1          -0.000043433   -0.000005970   -0.000072525
     48        1           0.000006039    0.000194006    0.000082921
     49        1           0.000017964   -0.000088846    0.000030025
     50        1           0.000443950   -0.000339695   -0.000054475
     51        1          -0.000038655   -0.000047173    0.000009483
     52        1          -0.000065749    0.000025449   -0.000055955
     53        1          -0.000017044    0.000054586    0.000016130
     54        1           0.000025654   -0.000026577   -0.000112675
     55        1          -0.000118520   -0.000049264    0.000056703
     56        1           0.000238060    0.000259860   -0.000027303
     57        1           0.000044855   -0.000007490    0.000017205
     58        1          -0.000023717    0.000007335    0.000015247
     59        8          -0.002144908   -0.000356845    0.000952811
     60        1           0.001066419    0.000600246   -0.000271591
     61        1           0.001705303   -0.001112054   -0.001164579
     62        6          -0.000059576   -0.002285711   -0.001435070
     63        8           0.002444624    0.001436202    0.002779826
     64        7          -0.001046525    0.001159316   -0.001260489
     65        6           0.000985632    0.000469888   -0.000897375
     66        6          -0.001345347   -0.000463416    0.000722094
     67        8           0.001833800    0.000554729   -0.000508363
     68        7           0.000163941   -0.000443847    0.000941223
     69        1          -0.001117365   -0.000054579    0.000639076
     70        1          -0.000549997   -0.000066264   -0.000369846
     71        1          -0.000115572    0.000480982    0.000629963
     72        1           0.000191870    0.000188621   -0.000247540
     73        6          -0.000420169   -0.000055955   -0.000910141
     74        1           0.000247849    0.000027081   -0.000024477
     75        1           0.000087602    0.000269993    0.000085733
     76        1           0.000222555   -0.000062094    0.000671833
     77        6           0.000308487   -0.000498330    0.000287902
     78        1           0.000417006   -0.000129202    0.000194768
     79        1           0.000104376   -0.000037138    0.000132464
     80        1          -0.000170000   -0.000087575   -0.000036337
     81       29          -0.001053233    0.001067562   -0.001965398
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002779826 RMS     0.000611230

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002203343 RMS     0.000318582
 Search for a local minimum.
 Step number  13 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13
 DE= -4.26D-04 DEPred=-4.97D-04 R= 8.57D-01
 TightC=F SS=  1.41D+00  RLast= 3.44D-01 DXNew= 3.4241D+00 1.0307D+00
 Trust test= 8.57D-01 RLast= 3.44D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00155   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00260   0.00355   0.00490   0.00502   0.00545
     Eigenvalues ---    0.00668   0.00717   0.00741   0.00783   0.00819
     Eigenvalues ---    0.01052   0.01188   0.01265   0.01355   0.01387
     Eigenvalues ---    0.01415   0.01560   0.01594   0.01634   0.01657
     Eigenvalues ---    0.01671   0.01787   0.01826   0.01827   0.01834
     Eigenvalues ---    0.01907   0.01932   0.01958   0.02023   0.02073
     Eigenvalues ---    0.02089   0.02127   0.02204   0.02262   0.02284
     Eigenvalues ---    0.02294   0.02330   0.02497   0.02996   0.03129
     Eigenvalues ---    0.03240   0.03411   0.03467   0.03837   0.04002
     Eigenvalues ---    0.04077   0.04162   0.04429   0.04743   0.04869
     Eigenvalues ---    0.05128   0.05347   0.05372   0.05376   0.05386
     Eigenvalues ---    0.05388   0.05407   0.05421   0.05484   0.05523
     Eigenvalues ---    0.05526   0.05530   0.05615   0.05778   0.06256
     Eigenvalues ---    0.06649   0.06927   0.07368   0.07457   0.07606
     Eigenvalues ---    0.07634   0.07945   0.08287   0.08422   0.09092
     Eigenvalues ---    0.09158   0.09247   0.09432   0.09561   0.09629
     Eigenvalues ---    0.10051   0.10348   0.11605   0.11997   0.12325
     Eigenvalues ---    0.12531   0.12662   0.12852   0.12995   0.13047
     Eigenvalues ---    0.13476   0.13703   0.14402   0.15438   0.15827
     Eigenvalues ---    0.15894   0.15925   0.15990   0.15996   0.15997
     Eigenvalues ---    0.15998   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16003   0.16008   0.16015   0.16016
     Eigenvalues ---    0.16050   0.16150   0.16211   0.16546   0.17245
     Eigenvalues ---    0.17863   0.18013   0.18803   0.20086   0.21336
     Eigenvalues ---    0.21686   0.21823   0.22108   0.22262   0.22393
     Eigenvalues ---    0.22789   0.22884   0.23008   0.23526   0.23549
     Eigenvalues ---    0.23733   0.24297   0.24760   0.24896   0.25078
     Eigenvalues ---    0.25202   0.25392   0.25823   0.26172   0.27143
     Eigenvalues ---    0.27517   0.28029   0.28079   0.28178   0.28234
     Eigenvalues ---    0.30011   0.30391   0.31237   0.31447   0.31571
     Eigenvalues ---    0.31770   0.33603   0.33653   0.33657   0.33660
     Eigenvalues ---    0.33663   0.33814   0.33838   0.33862   0.33895
     Eigenvalues ---    0.33907   0.33969   0.33976   0.33998   0.34023
     Eigenvalues ---    0.34032   0.34049   0.34086   0.34097   0.34101
     Eigenvalues ---    0.34157   0.34167   0.34169   0.34178   0.34181
     Eigenvalues ---    0.34197   0.34223   0.34243   0.34244   0.34388
     Eigenvalues ---    0.34645   0.35228   0.35907   0.36099   0.36249
     Eigenvalues ---    0.36329   0.36356   0.36386   0.36464   0.39243
     Eigenvalues ---    0.39507   0.40058   0.42372   0.42506   0.42698
     Eigenvalues ---    0.45121   0.45185   0.45353   0.45519   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45679   0.47545   0.48559
     Eigenvalues ---    0.49169   0.49306   0.51434   0.53421   0.54817
     Eigenvalues ---    0.54916   0.55116   0.55499   0.71761   0.78167
     Eigenvalues ---    0.795221000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-1.36460707D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    0.85344    0.14406   -0.03970    0.04358   -0.00138
 Iteration  1 RMS(Cart)=  0.04827163 RMS(Int)=  0.00050322
 Iteration  2 RMS(Cart)=  0.00108197 RMS(Int)=  0.00002486
 Iteration  3 RMS(Cart)=  0.00000056 RMS(Int)=  0.00002486
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00016   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250  -0.00067   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00007   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00009   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00028   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00012   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140  -0.00015   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547  -0.00002   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582  -0.00018   0.00000   0.00000   0.00000   6.01582
   X21        7.85811  -0.00010   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913  -0.00001   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220  -0.00019   0.00000   0.00000   0.00000  -0.89220
    R1        2.93367  -0.00020   0.00004  -0.00081  -0.00079   2.93289
    R2        2.07237  -0.00014  -0.00007  -0.00004  -0.00010   2.07228
    R3        2.07007   0.00015   0.00005   0.00015   0.00021   2.07028
    R4        2.07537   0.00011   0.00007   0.00001   0.00006   2.07543
    R5        2.84138   0.00010   0.00010  -0.00008   0.00000   2.84138
    R6        2.07027  -0.00018  -0.00002  -0.00026  -0.00028   2.06999
    R7        2.07935   0.00007  -0.00002   0.00024   0.00022   2.07958
    R8        2.62371  -0.00031   0.00000  -0.00031  -0.00030   2.62341
    R9        2.65260  -0.00007   0.00002  -0.00053  -0.00051   2.65208
   R10        2.65536  -0.00045  -0.00008  -0.00041  -0.00049   2.65487
   R11        2.03846  -0.00029  -0.00003  -0.00059  -0.00063   2.03783
   R12        2.60046   0.00050   0.00009   0.00067   0.00075   2.60121
   R13        1.91179   0.00002   0.00000   0.00005   0.00005   1.91184
   R14        2.53213  -0.00003  -0.00007   0.00000  -0.00007   2.53206
   R15        2.03627   0.00002   0.00001  -0.00001   0.00000   2.03627
   R16        4.23941   0.00099  -0.00050   0.01418   0.01368   4.25308
   R17        2.91850   0.00013  -0.00014   0.00015   0.00002   2.91852
   R18        2.07378   0.00001   0.00001   0.00002   0.00002   2.07380
   R19        2.07698   0.00003   0.00002   0.00032   0.00036   2.07733
   R20        2.07511  -0.00013   0.00000  -0.00031  -0.00033   2.07479
   R21        2.93019   0.00013   0.00004  -0.00013  -0.00008   2.93010
   R22        2.07626   0.00001  -0.00002   0.00010   0.00008   2.07634
   R23        2.07295   0.00007   0.00003   0.00012   0.00015   2.07310
   R24        2.87302  -0.00024  -0.00010  -0.00022  -0.00033   2.87268
   R25        2.06950  -0.00001  -0.00003   0.00001  -0.00002   2.06948
   R26        2.07558   0.00008   0.00001   0.00029   0.00030   2.07588
   R27        2.37920  -0.00002   0.00044  -0.00086  -0.00041   2.37878
   R28        2.56668   0.00066  -0.00025   0.00180   0.00156   2.56823
   R29        2.10262   0.00084   0.00020   0.00314   0.00332   2.10594
   R30        2.91850  -0.00003  -0.00014   0.00031   0.00016   2.91866
   R31        2.07252   0.00012   0.00003   0.00016   0.00017   2.07268
   R32        2.07059  -0.00002  -0.00003   0.00009   0.00006   2.07066
   R33        2.07290   0.00001   0.00003  -0.00004   0.00001   2.07291
   R34        2.84624   0.00003  -0.00003  -0.00004  -0.00008   2.84616
   R35        2.07902   0.00004   0.00002  -0.00002   0.00001   2.07902
   R36        2.07931  -0.00007   0.00008  -0.00043  -0.00035   2.07897
   R37        2.62105   0.00029  -0.00007   0.00074   0.00067   2.62172
   R38        2.65560  -0.00041  -0.00008  -0.00015  -0.00023   2.65537
   R39        2.64993  -0.00006   0.00002  -0.00052  -0.00050   2.64943
   R40        2.03592  -0.00014  -0.00005  -0.00012  -0.00017   2.03575
   R41        2.59804   0.00017   0.00007   0.00028   0.00035   2.59840
   R42        1.91288   0.00003   0.00000   0.00004   0.00003   1.91292
   R43        2.53007  -0.00058  -0.00003  -0.00128  -0.00131   2.52876
   R44        2.03667  -0.00001   0.00000   0.00008   0.00008   2.03675
   R45        3.96176   0.00017   0.00253  -0.01000  -0.00747   3.95429
   R46        2.91903   0.00008   0.00009   0.00007   0.00015   2.91918
   R47        2.07250  -0.00001  -0.00002   0.00010   0.00009   2.07259
   R48        2.07229   0.00007   0.00004  -0.00003   0.00001   2.07230
   R49        2.07049  -0.00006  -0.00002  -0.00004  -0.00006   2.07043
   R50        2.84229  -0.00002   0.00003   0.00037   0.00040   2.84269
   R51        2.07879   0.00011   0.00001   0.00026   0.00026   2.07905
   R52        2.07921  -0.00011  -0.00001  -0.00028  -0.00029   2.07892
   R53        2.61664   0.00003  -0.00006   0.00074   0.00068   2.61732
   R54        2.65634  -0.00025  -0.00010   0.00000  -0.00011   2.65624
   R55        2.64415  -0.00047  -0.00001  -0.00079  -0.00080   2.64335
   R56        2.03282  -0.00023  -0.00022   0.00060   0.00038   2.03321
   R57        2.60070   0.00010  -0.00006   0.00053   0.00048   2.60117
   R58        1.91286   0.00001  -0.00001   0.00007   0.00007   1.91293
   R59        2.52405   0.00020   0.00000   0.00050   0.00049   2.52454
   R60        2.03577   0.00000   0.00002  -0.00017  -0.00015   2.03561
   R61        3.79834  -0.00090  -0.00029  -0.00589  -0.00618   3.79217
   R62        1.85521  -0.00067   0.00010  -0.00039  -0.00029   1.85493
   R63        2.52510  -0.00058  -0.00024  -0.00123  -0.00148   2.52362
   R64        3.62198   0.00030   0.00015  -0.00391  -0.00376   3.61822
   R65        2.39017  -0.00079  -0.00028   0.00009  -0.00021   2.38996
   R66        2.58772   0.00220   0.00073   0.00129   0.00199   2.58970
   R67        2.86996   0.00067   0.00033   0.00089   0.00122   2.87118
   R68        4.86845   0.00202  -0.00487   0.03842   0.03356   4.90201
   R69        2.76678   0.00015   0.00133  -0.00396  -0.00264   2.76414
   R70        1.91372   0.00002   0.00004  -0.00020  -0.00016   1.91356
   R71        2.89863  -0.00076   0.00005  -0.00107  -0.00104   2.89759
   R72        2.07259   0.00101   0.00008   0.00221   0.00228   2.07487
   R73        2.07033   0.00009  -0.00009   0.00068   0.00059   2.07092
   R74        2.40976   0.00009  -0.00057   0.00236   0.00180   2.41156
   R75        2.55992  -0.00066   0.00052  -0.00218  -0.00166   2.55825
   R76        4.29669   0.00018   0.00391  -0.01088  -0.00695   4.28974
   R77        1.91693   0.00005  -0.00004   0.00014   0.00010   1.91703
   R78        2.78220  -0.00003  -0.00016   0.00040   0.00025   2.78244
   R79        2.07106   0.00005   0.00001   0.00010   0.00011   2.07117
   R80        2.06289  -0.00023  -0.00002  -0.00046  -0.00048   2.06241
   R81        2.07036  -0.00002   0.00008  -0.00037  -0.00029   2.07007
   R82        2.07209   0.00023  -0.00004   0.00088   0.00084   2.07292
   R83        2.06786   0.00005   0.00012  -0.00058  -0.00046   2.06740
   R84        2.06988  -0.00011  -0.00004  -0.00003  -0.00007   2.06981
    A1        1.92335   0.00017   0.00010   0.00103   0.00113   1.92448
    A2        1.93291   0.00005  -0.00008   0.00059   0.00051   1.93342
    A3        1.95037   0.00000   0.00002  -0.00018  -0.00015   1.95022
    A4        1.88918  -0.00008   0.00003  -0.00046  -0.00045   1.88873
    A5        1.87847  -0.00010  -0.00002  -0.00055  -0.00057   1.87790
    A6        1.88753  -0.00006  -0.00004  -0.00050  -0.00054   1.88700
    A7        1.98382  -0.00022  -0.00023  -0.00058  -0.00083   1.98299
    A8        1.90818  -0.00012  -0.00012  -0.00077  -0.00087   1.90731
    A9        1.90597   0.00022   0.00010   0.00113   0.00123   1.90720
   A10        1.88433   0.00005  -0.00009  -0.00019  -0.00028   1.88405
   A11        1.91967   0.00013   0.00033   0.00047   0.00080   1.92047
   A12        1.85754  -0.00005   0.00003  -0.00006  -0.00004   1.85751
   A13        2.30898  -0.00041  -0.00008  -0.00013  -0.00017   2.30882
   A14        2.14353   0.00040   0.00004   0.00040   0.00042   2.14395
   A15        1.83063   0.00000  -0.00002  -0.00030  -0.00033   1.83030
   A16        1.91919   0.00040   0.00003   0.00128   0.00128   1.92046
   A17        2.23918  -0.00011  -0.00011  -0.00024  -0.00033   2.23885
   A18        2.12481  -0.00029   0.00007  -0.00103  -0.00094   2.12387
   A19        1.89379  -0.00029  -0.00003  -0.00039  -0.00043   1.89336
   A20        2.19204   0.00012  -0.00002   0.00013   0.00012   2.19216
   A21        2.19734   0.00017   0.00005   0.00027   0.00032   2.19766
   A22        1.92517   0.00010  -0.00001   0.00078   0.00076   1.92593
   A23        2.15887  -0.00002   0.00011  -0.00069  -0.00058   2.15829
   A24        2.19914  -0.00007  -0.00010  -0.00010  -0.00021   2.19893
   A25        1.85589  -0.00021   0.00003  -0.00118  -0.00117   1.85472
   A26        2.22106   0.00034  -0.00142   0.00563   0.00427   2.22533
   A27        2.20599  -0.00014   0.00130  -0.00462  -0.00337   2.20261
   A28        1.93983  -0.00009  -0.00012  -0.00032  -0.00044   1.93939
   A29        1.93508   0.00002   0.00009   0.00044   0.00052   1.93560
   A30        1.93196  -0.00005   0.00002  -0.00103  -0.00101   1.93095
   A31        1.88965   0.00006   0.00002   0.00047   0.00049   1.89014
   A32        1.88229   0.00006   0.00000   0.00047   0.00048   1.88276
   A33        1.88301   0.00000   0.00000   0.00002   0.00001   1.88302
   A34        1.96992   0.00018  -0.00014   0.00299   0.00287   1.97279
   A35        1.91521  -0.00011  -0.00006  -0.00055  -0.00060   1.91461
   A36        1.91254  -0.00003   0.00005  -0.00032  -0.00029   1.91225
   A37        1.89599  -0.00003  -0.00010  -0.00080  -0.00090   1.89508
   A38        1.89468  -0.00007   0.00014  -0.00111  -0.00098   1.89370
   A39        1.87288   0.00006   0.00014  -0.00039  -0.00025   1.87263
   A40        1.93190   0.00034   0.00004   0.00277   0.00277   1.93467
   A41        1.93916  -0.00019  -0.00020   0.00149   0.00131   1.94047
   A42        1.90563   0.00014   0.00025  -0.00239  -0.00213   1.90349
   A43        1.90691  -0.00009  -0.00034   0.00075   0.00041   1.90732
   A44        1.88973  -0.00026   0.00014  -0.00194  -0.00178   1.88795
   A45        1.88936   0.00005   0.00012  -0.00087  -0.00075   1.88860
   A46        2.14520  -0.00023  -0.00020  -0.00148  -0.00172   2.14348
   A47        2.00910  -0.00004   0.00010  -0.00055  -0.00045   2.00866
   A48        2.12866   0.00025   0.00011   0.00180   0.00187   2.13053
   A49        1.91084   0.00021   0.00039   0.00306   0.00335   1.91419
   A50        1.94043  -0.00006  -0.00001  -0.00034  -0.00034   1.94009
   A51        1.92294   0.00004  -0.00002   0.00063   0.00061   1.92355
   A52        1.94050   0.00012   0.00001   0.00039   0.00040   1.94090
   A53        1.87793   0.00002   0.00026  -0.00058  -0.00031   1.87762
   A54        1.89184  -0.00004   0.00003  -0.00044  -0.00041   1.89144
   A55        1.88822  -0.00010  -0.00028   0.00031   0.00002   1.88824
   A56        1.97280   0.00009  -0.00011  -0.00033  -0.00044   1.97236
   A57        1.90276   0.00007   0.00040  -0.00081  -0.00043   1.90233
   A58        1.90652  -0.00006  -0.00032   0.00131   0.00101   1.90752
   A59        1.91104  -0.00009   0.00023  -0.00119  -0.00096   1.91009
   A60        1.91029  -0.00001  -0.00016   0.00074   0.00058   1.91087
   A61        1.85682   0.00000  -0.00005   0.00033   0.00028   1.85710
   A62        2.31177   0.00021  -0.00009   0.00008  -0.00002   2.31175
   A63        2.14422  -0.00014   0.00009  -0.00016  -0.00006   2.14415
   A64        1.82707  -0.00007   0.00001  -0.00002  -0.00001   1.82706
   A65        1.91397   0.00009   0.00018  -0.00067  -0.00049   1.91348
   A66        2.24944   0.00004  -0.00018   0.00160   0.00142   2.25086
   A67        2.11958  -0.00013   0.00000  -0.00091  -0.00091   2.11867
   A68        1.90335  -0.00017  -0.00015  -0.00001  -0.00017   1.90319
   A69        2.18915   0.00002   0.00004  -0.00012  -0.00008   2.18907
   A70        2.19052   0.00015   0.00011   0.00020   0.00031   2.19083
   A71        1.91009   0.00037   0.00024  -0.00027  -0.00003   1.91006
   A72        2.19903  -0.00032  -0.00051   0.00146   0.00095   2.19998
   A73        2.17406  -0.00005   0.00025  -0.00118  -0.00092   2.17314
   A74        1.87030  -0.00023  -0.00028   0.00097   0.00070   1.87100
   A75        2.22926  -0.00038   0.00213  -0.00948  -0.00736   2.22190
   A76        2.18348   0.00061  -0.00190   0.00851   0.00663   2.19011
   A77        1.93974   0.00010  -0.00002   0.00089   0.00087   1.94060
   A78        1.94096  -0.00010  -0.00002  -0.00055  -0.00057   1.94039
   A79        1.92460   0.00000   0.00001  -0.00017  -0.00016   1.92445
   A80        1.89230  -0.00001  -0.00005   0.00011   0.00005   1.89236
   A81        1.87893  -0.00003   0.00001  -0.00015  -0.00014   1.87879
   A82        1.88526   0.00004   0.00008  -0.00014  -0.00006   1.88520
   A83        1.95056  -0.00020  -0.00002   0.00081   0.00079   1.95135
   A84        1.90853   0.00008   0.00023  -0.00079  -0.00057   1.90796
   A85        1.90817  -0.00001  -0.00030   0.00029   0.00000   1.90817
   A86        1.91664   0.00007   0.00004  -0.00008  -0.00004   1.91661
   A87        1.92044   0.00007   0.00003  -0.00022  -0.00018   1.92026
   A88        1.85711  -0.00001   0.00002  -0.00007  -0.00005   1.85706
   A89        2.28607  -0.00023  -0.00013   0.00061   0.00049   2.28656
   A90        2.16813   0.00025   0.00015  -0.00037  -0.00023   2.16790
   A91        1.82897  -0.00002  -0.00003  -0.00023  -0.00026   1.82872
   A92        1.91330   0.00019   0.00011   0.00010   0.00019   1.91349
   A93        2.24906  -0.00005  -0.00022   0.00147   0.00126   2.25032
   A94        2.12082  -0.00014   0.00011  -0.00157  -0.00145   2.11937
   A95        1.89924  -0.00006  -0.00002   0.00020   0.00018   1.89942
   A96        2.19351   0.00001   0.00000  -0.00012  -0.00012   2.19339
   A97        2.19038   0.00006   0.00003  -0.00014  -0.00011   2.19027
   A98        1.90998   0.00001   0.00011  -0.00045  -0.00035   1.90963
   A99        2.19564   0.00002  -0.00022   0.00095   0.00072   2.19636
   A100       2.17742  -0.00003   0.00012  -0.00064  -0.00052   2.17689
   A101       1.87324  -0.00012  -0.00016   0.00039   0.00023   1.87347
   A102       2.19119   0.00070   0.00003   0.00299   0.00307   2.19425
   A103       2.21180  -0.00056   0.00046  -0.00362  -0.00316   2.20864
   A104       1.77095   0.00040  -0.00311   0.01038   0.00720   1.77815
   A105       1.99457  -0.00050   0.00061  -0.00136  -0.00080   1.99377
   A106       2.28953   0.00030   0.00031   0.00480   0.00509   2.29463
   A107       2.12379   0.00019   0.00009  -0.00005  -0.00001   2.12377
   A108       2.12958  -0.00118  -0.00048  -0.00149  -0.00195   2.12764
   A109       2.02974   0.00099   0.00038   0.00144   0.00183   2.03157
   A110       2.26580  -0.00118   0.00620  -0.03264  -0.02643   2.23937
   A111       2.13305   0.00000  -0.00011   0.00347   0.00334   2.13638
   A112       2.07657   0.00008  -0.00010  -0.00075  -0.00080   2.07577
   A113       2.07343  -0.00008  -0.00013  -0.00232  -0.00239   2.07103
   A114       1.98614  -0.00093  -0.00260   0.00760   0.00496   1.99109
   A115       1.89397   0.00065   0.00143   0.00103   0.00247   1.89644
   A116       1.90237   0.00081   0.00009   0.00256   0.00268   1.90505
   A117       1.81320   0.00003   0.00145  -0.00513  -0.00369   1.80951
   A118       1.95383  -0.00026  -0.00049  -0.00281  -0.00328   1.95055
   A119       1.91093  -0.00032   0.00031  -0.00392  -0.00363   1.90730
   A120       2.10480   0.00068   0.00055  -0.00200  -0.00145   2.10335
   A121       2.03459  -0.00081   0.00021  -0.00286  -0.00263   2.03196
   A122       2.14114   0.00014  -0.00050   0.00381   0.00332   2.14447
   A123       2.06258  -0.00064   0.00340  -0.01755  -0.01410   2.04848
   A124       2.06458  -0.00004   0.00011  -0.00014   0.00000   2.06458
   A125       2.15637   0.00016   0.00020  -0.00004   0.00019   2.15656
   A126       2.04775  -0.00010   0.00044  -0.00197  -0.00150   2.04625
   A127       1.92840   0.00002  -0.00001   0.00070   0.00069   1.92909
   A128       1.89058  -0.00018  -0.00013  -0.00078  -0.00091   1.88967
   A129       1.91664  -0.00079   0.00072  -0.00695  -0.00624   1.91040
   A130       1.91094   0.00009  -0.00011   0.00091   0.00080   1.91173
   A131       1.91508   0.00059  -0.00049   0.00553   0.00505   1.92013
   A132       1.90184   0.00026   0.00002   0.00051   0.00052   1.90236
   A133       1.90005   0.00059   0.00114  -0.00019   0.00095   1.90100
   A134       1.90792   0.00008  -0.00073   0.00179   0.00107   1.90899
   A135       1.97712  -0.00031  -0.00060   0.00144   0.00084   1.97796
   A136       1.87884  -0.00034  -0.00028  -0.00077  -0.00105   1.87779
   A137       1.89075  -0.00005   0.00060  -0.00182  -0.00122   1.88954
   A138       1.90663   0.00003  -0.00011  -0.00060  -0.00071   1.90592
   A139       1.79085  -0.00004  -0.00069   0.00053  -0.00008   1.79076
   A140       1.57089  -0.00011  -0.00174   0.00475   0.00305   1.57394
   A141       1.67208   0.00001   0.00048   0.00225   0.00266   1.67474
   A142       2.99272   0.00015  -0.00215   0.00768   0.00556   2.99828
   A143       1.60311   0.00005   0.00190   0.00128   0.00309   1.60619
   A144       1.64133  -0.00008  -0.00051  -0.00013  -0.00060   1.64073
   A145       1.60189  -0.00024   0.00021  -0.00323  -0.00308   1.59881
   A146       1.47230  -0.00011   0.00178  -0.00702  -0.00518   1.46713
   A147       1.47551   0.00018  -0.00034  -0.00019  -0.00044   1.47507
   A148       1.52693   0.00008  -0.00041   0.00181   0.00137   1.52830
   A149       1.55024  -0.00002   0.00157  -0.00579  -0.00434   1.54590
   A150       1.48479   0.00028   0.00096  -0.00032   0.00065   1.48544
   A151       1.42042   0.00009  -0.00303   0.00526   0.00220   1.42262
   A152       3.08223   0.00126   0.00336   0.01598   0.01924   3.10146
   A153       3.39395   0.00001   0.00121   0.00181   0.00301   3.39696
   A154       3.24298  -0.00010  -0.00127   0.00700   0.00571   3.24868
   A155       3.30640   0.00120   0.00815   0.01035   0.01862   3.32503
   A156       3.11318   0.00003   0.00141  -0.00290  -0.00154   3.11164
   A157       3.26868  -0.00037  -0.00067  -0.00182  -0.00251   3.26617
    D1        3.12838  -0.00011  -0.00054  -0.00159  -0.00213   3.12625
    D2        1.02172   0.00006  -0.00018  -0.00041  -0.00060   1.02112
    D3       -1.00420   0.00007  -0.00020  -0.00054  -0.00076  -1.00496
    D4        1.03854  -0.00016  -0.00059  -0.00206  -0.00263   1.03591
    D5       -1.06812   0.00002  -0.00022  -0.00089  -0.00110  -1.06922
    D6       -3.09405   0.00003  -0.00025  -0.00102  -0.00126  -3.09530
    D7       -1.06710  -0.00012  -0.00049  -0.00171  -0.00220  -1.06930
    D8        3.10943   0.00006  -0.00013  -0.00054  -0.00067   3.10876
    D9        1.08350   0.00007  -0.00015  -0.00067  -0.00082   1.08268
   D10       -1.98544   0.00038   0.00354  -0.00223   0.00130  -1.98414
   D11        1.14410   0.00015  -0.00042  -0.00576  -0.00620   1.13790
   D12        0.13457   0.00011   0.00317  -0.00371  -0.00054   0.13403
   D13       -3.01908  -0.00012  -0.00079  -0.00725  -0.00804  -3.02712
   D14        2.15466   0.00015   0.00333  -0.00364  -0.00031   2.15434
   D15       -0.99899  -0.00009  -0.00063  -0.00718  -0.00781  -1.00680
   D16        3.11966   0.00020   0.00073   0.00624   0.00698   3.12664
   D17       -0.01682  -0.00006  -0.00213   0.00512   0.00300  -0.01382
   D18       -0.01145   0.00040   0.00417   0.00931   0.01350   0.00204
   D19        3.13525   0.00014   0.00131   0.00819   0.00952  -3.13841
   D20       -3.12854   0.00000   0.00123  -0.00051   0.00072  -3.12781
   D21        0.01898  -0.00003   0.00074  -0.00248  -0.00174   0.01724
   D22        0.00383  -0.00018  -0.00180  -0.00322  -0.00502  -0.00119
   D23       -3.13184  -0.00021  -0.00229  -0.00519  -0.00748  -3.13932
   D24        0.01494  -0.00047  -0.00503  -0.01206  -0.01709  -0.00215
   D25       -3.10397  -0.00023  -0.00229  -0.00443  -0.00670  -3.11067
   D26       -3.13137  -0.00024  -0.00239  -0.01102  -0.01342   3.13839
   D27        0.03291   0.00000   0.00034  -0.00340  -0.00303   0.02988
   D28        0.00550  -0.00011  -0.00131  -0.00430  -0.00562  -0.00012
   D29       -3.13318  -0.00003  -0.00045   0.00062   0.00018  -3.13300
   D30        3.14114  -0.00008  -0.00081  -0.00233  -0.00315   3.13800
   D31        0.00247   0.00000   0.00004   0.00260   0.00265   0.00512
   D32       -0.01235   0.00035   0.00383   0.00990   0.01372   0.00137
   D33        3.10681   0.00012   0.00105   0.00253   0.00363   3.11044
   D34        3.12624   0.00027   0.00294   0.00483   0.00776   3.13399
   D35       -0.03779   0.00004   0.00016  -0.00253  -0.00233  -0.04012
   D36        1.81438  -0.00007  -0.00369   0.00099  -0.00273   1.81166
   D37       -2.82570  -0.00018  -0.00460   0.00193  -0.00266  -2.82836
   D38        0.18880   0.00019  -0.00393   0.00374  -0.00015   0.18865
   D39       -1.95047  -0.00036  -0.00999  -0.00126  -0.01128  -1.96175
   D40       -1.29879  -0.00010  -0.00510   0.00389  -0.00119  -1.29998
   D41       -1.30017   0.00022  -0.00038   0.01000   0.00958  -1.29058
   D42        0.34293   0.00011  -0.00129   0.01093   0.00965   0.35258
   D43       -2.92574   0.00047  -0.00062   0.01275   0.01216  -2.91359
   D44        1.21817  -0.00008  -0.00668   0.00775   0.00102   1.21920
   D45        1.86984   0.00019  -0.00179   0.01290   0.01112   1.88097
   D46        1.08847   0.00001   0.00041  -0.00559  -0.00520   1.08327
   D47       -3.07745   0.00001   0.00014  -0.00498  -0.00484  -3.08230
   D48       -1.02522  -0.00001   0.00030  -0.00596  -0.00567  -1.03088
   D49       -1.01423  -0.00003   0.00041  -0.00627  -0.00587  -1.02010
   D50        1.10302  -0.00003   0.00014  -0.00565  -0.00551   1.09751
   D51       -3.12792  -0.00004   0.00030  -0.00663  -0.00633  -3.13426
   D52       -3.10337  -0.00001   0.00034  -0.00590  -0.00555  -3.10893
   D53       -0.98612  -0.00001   0.00007  -0.00529  -0.00520  -0.99132
   D54        1.06612  -0.00002   0.00023  -0.00627  -0.00602   1.06010
   D55       -1.05625  -0.00008  -0.00128  -0.01133  -0.01260  -1.06885
   D56        1.06571  -0.00009  -0.00182  -0.00747  -0.00927   1.05644
   D57       -3.13487  -0.00006  -0.00163  -0.00914  -0.01076   3.13756
   D58        3.09882  -0.00003  -0.00104  -0.01205  -0.01309   3.08573
   D59       -1.06240  -0.00004  -0.00157  -0.00819  -0.00976  -1.07217
   D60        1.02020  -0.00001  -0.00139  -0.00986  -0.01125   1.00895
   D61        1.06756  -0.00005  -0.00122  -0.01055  -0.01177   1.05578
   D62       -3.09367  -0.00006  -0.00176  -0.00669  -0.00845  -3.10211
   D63       -1.01106  -0.00003  -0.00157  -0.00836  -0.00993  -1.02099
   D64       -0.94382   0.00036  -0.00385   0.01925   0.01542  -0.92840
   D65        2.17539  -0.00082  -0.00408   0.00770   0.00364   2.17903
   D66       -3.08466   0.00044  -0.00341   0.01505   0.01166  -3.07300
   D67        0.03455  -0.00074  -0.00363   0.00350  -0.00012   0.03443
   D68        1.14438   0.00058  -0.00343   0.01677   0.01334   1.15772
   D69       -2.01959  -0.00060  -0.00366   0.00522   0.00157  -2.01803
   D70       -3.01397   0.00088  -0.00170   0.01419   0.01256  -3.00141
   D71        0.10547  -0.00029  -0.00193   0.00272   0.00083   0.10630
   D72       -0.00096  -0.00073  -0.00019  -0.05072  -0.05089  -0.05185
   D73        2.32681  -0.00071  -0.00488  -0.03111  -0.03597   2.29084
   D74       -1.06239   0.00001   0.00004   0.00219   0.00225  -1.06014
   D75        1.06716   0.00001   0.00056  -0.00013   0.00043   1.06758
   D76        3.08950   0.00001   0.00054   0.00053   0.00108   3.09058
   D77        3.14044  -0.00001  -0.00026   0.00273   0.00246  -3.14029
   D78       -1.01320  -0.00001   0.00025   0.00040   0.00063  -1.01256
   D79        1.00915  -0.00001   0.00023   0.00107   0.00129   1.01043
   D80        1.04717   0.00001   0.00009   0.00167   0.00177   1.04895
   D81       -3.10646   0.00001   0.00060  -0.00066  -0.00005  -3.10651
   D82       -1.08412   0.00001   0.00059   0.00001   0.00060  -1.08352
   D83        0.32123   0.00003  -0.01377   0.04431   0.03051   0.35174
   D84       -2.84024   0.00000  -0.01175   0.03569   0.02392  -2.81632
   D85       -1.80367  -0.00005  -0.01438   0.04643   0.03205  -1.77162
   D86        1.31804  -0.00009  -0.01235   0.03782   0.02546   1.34350
   D87        2.45041   0.00000  -0.01436   0.04629   0.03192   2.48233
   D88       -0.71107  -0.00003  -0.01234   0.03767   0.02533  -0.68574
   D89        3.12357   0.00015   0.00274  -0.00643  -0.00371   3.11986
   D90        0.00337   0.00005   0.00284  -0.00745  -0.00462  -0.00126
   D91       -0.00076   0.00018   0.00098   0.00106   0.00202   0.00126
   D92       -3.12096   0.00008   0.00108   0.00003   0.00110  -3.11986
   D93       -3.12683  -0.00009  -0.00216   0.00643   0.00429  -3.12254
   D94       -0.00362   0.00006  -0.00225   0.01060   0.00836   0.00474
   D95       -0.00040  -0.00011  -0.00062  -0.00014  -0.00074  -0.00114
   D96        3.12281   0.00003  -0.00070   0.00403   0.00333   3.12614
   D97        0.00166  -0.00018  -0.00100  -0.00161  -0.00259  -0.00093
   D98       -3.12210  -0.00009   0.00080  -0.00203  -0.00122  -3.12332
   D99        3.12374  -0.00009  -0.00109  -0.00064  -0.00173   3.12201
   D100      -0.00002   0.00000   0.00071  -0.00105  -0.00036  -0.00037
   D101       0.00147   0.00001   0.00002  -0.00086  -0.00085   0.00061
   D102       3.14023   0.00030   0.00171   0.00381   0.00551  -3.13745
   D103      -3.12172  -0.00014   0.00011  -0.00504  -0.00493  -3.12665
   D104       0.01704   0.00015   0.00180  -0.00036   0.00144   0.01848
   D105      -0.00190   0.00011   0.00059   0.00150   0.00208   0.00018
   D106       3.12245   0.00000  -0.00105   0.00167   0.00056   3.12302
   D107      -3.14071  -0.00018  -0.00108  -0.00310  -0.00417   3.13831
   D108      -0.01636  -0.00028  -0.00272  -0.00293  -0.00569  -0.02204
   D109      -0.02497  -0.00003   0.00198  -0.01080  -0.00878  -0.03374
   D110      -1.61167   0.00010   0.00393  -0.01569  -0.01176  -1.62343
   D111       1.65668  -0.00008   0.00248  -0.00920  -0.00675   1.64992
   D112      -3.07945  -0.00008   0.00409  -0.01494  -0.01097  -3.09042
   D113       3.13745   0.00009   0.00403  -0.01117  -0.00707   3.13038
   D114       1.55076   0.00022   0.00598  -0.01606  -0.01006   1.54070
   D115      -1.46409   0.00004   0.00453  -0.00957  -0.00505  -1.46914
   D116       0.08297   0.00004   0.00614  -0.01531  -0.00927   0.07370
   D117      -1.06898   0.00004   0.00052   0.00063   0.00114  -1.06784
   D118       3.08832   0.00002   0.00033   0.00073   0.00105   3.08937
   D119       1.06147  -0.00001   0.00035   0.00109   0.00144   1.06291
   D120       1.04101   0.00003   0.00043   0.00100   0.00141   1.04242
   D121      -1.08488   0.00001   0.00023   0.00110   0.00132  -1.08355
   D122      -3.11172  -0.00002   0.00025   0.00146   0.00171  -3.11002
   D123       3.13196   0.00001   0.00051   0.00035   0.00087   3.13283
   D124       1.00607   0.00000   0.00032   0.00045   0.00078   1.00685
   D125      -1.02078  -0.00003   0.00034   0.00082   0.00116  -1.01962
   D126       0.21073   0.00000   0.00071  -0.00195  -0.00123   0.20950
   D127      -2.92399  -0.00004   0.00108  -0.00466  -0.00356  -2.92755
   D128       2.33194   0.00002   0.00102  -0.00246  -0.00144   2.33050
   D129      -0.80278  -0.00002   0.00139  -0.00517  -0.00377  -0.80655
   D130      -1.91266   0.00009   0.00109  -0.00272  -0.00163  -1.91430
   D131       1.23581   0.00005   0.00146  -0.00543  -0.00396   1.23184
   D132      -3.13543   0.00030   0.00081   0.00546   0.00628  -3.12915
   D133       0.00800   0.00008   0.00031   0.00303   0.00334   0.01134
   D134       0.00028   0.00033   0.00050   0.00777   0.00828   0.00855
   D135      -3.13948   0.00011   0.00000   0.00534   0.00533  -3.13414
   D136       3.13119  -0.00012   0.00023  -0.00293  -0.00270   3.12849
   D137       0.00005  -0.00008  -0.00124   0.00261   0.00136   0.00142
   D138      -0.00503  -0.00015   0.00052  -0.00504  -0.00452  -0.00955
   D139      -3.13617  -0.00011  -0.00095   0.00049  -0.00046  -3.13663
   D140       0.00468  -0.00040  -0.00136  -0.00777  -0.00914  -0.00446
   D141       3.02653  -0.00026   0.00192  -0.01019  -0.00829   3.01824
   D142      -3.13860  -0.00020  -0.00091  -0.00555  -0.00646   3.13813
   D143      -0.11675  -0.00006   0.00237  -0.00797  -0.00560  -0.12235
   D144       0.00822  -0.00009  -0.00141   0.00039  -0.00101   0.00721
   D145      -3.11568   0.00005  -0.00202   0.00894   0.00693  -3.10875
   D146       3.13938  -0.00013   0.00007  -0.00513  -0.00507   3.13431
   D147       0.01548   0.00001  -0.00055   0.00342   0.00287   0.01835
   D148      -0.00786   0.00029   0.00168   0.00443   0.00612  -0.00174
   D149      -3.02788   0.00004  -0.00161   0.00630   0.00470  -3.02318
   D150       3.11627   0.00015   0.00229  -0.00399  -0.00169   3.11457
   D151       0.09624  -0.00010  -0.00100  -0.00212  -0.00311   0.09313
   D152      -1.45830  -0.00007  -0.00342   0.00446   0.00098  -1.45732
   D153       0.33311  -0.00012  -0.00423   0.00533   0.00111   0.33422
   D154       1.79793  -0.00021  -0.00241  -0.00174  -0.00408   1.79385
   D155      -3.06143  -0.00013  -0.00540   0.00339  -0.00198  -3.06341
   D156       1.54053   0.00014   0.00045   0.00197   0.00235   1.54288
   D157      -2.95124   0.00009  -0.00037   0.00284   0.00248  -2.94876
   D158      -1.48643   0.00001   0.00146  -0.00423  -0.00271  -1.48914
   D159      -0.06260   0.00008  -0.00154   0.00090  -0.00061  -0.06321
   D160       1.80880   0.00017  -0.00460   0.02269   0.01817   1.82697
   D161       0.01345   0.00024  -0.00396   0.02239   0.01845   0.03190
   D162      -1.45815   0.00034  -0.00578   0.02953   0.02370  -1.43445
   D163      -2.87976   0.00025  -0.00263   0.02376   0.02113  -2.85863
   D164      -0.51583  -0.00023   0.00001  -0.00237  -0.00225  -0.51808
   D165      -2.31118  -0.00016   0.00066  -0.00266  -0.00197  -2.31315
   D166       2.50041  -0.00006  -0.00117   0.00447   0.00327   2.50369
   D167       1.07880  -0.00015   0.00199  -0.00130   0.00071   1.07950
   D168       0.80200   0.00066  -0.00733   0.04632   0.03897   0.84098
   D169      -2.35358   0.00034  -0.00769   0.03774   0.03005  -2.32353
   D170       0.11138  -0.00066   0.00014  -0.03065  -0.03053   0.08085
   D171      -3.04881  -0.00069  -0.00757  -0.00557  -0.01314  -3.06194
   D172      -3.01698  -0.00034   0.00048  -0.02251  -0.02204  -3.03902
   D173       0.10601  -0.00037  -0.00722   0.00256  -0.00464   0.10137
   D174      -1.22191   0.00022  -0.00105   0.00944   0.00839  -1.21352
   D175       0.82607   0.00019  -0.00115   0.00943   0.00827   0.83435
   D176       2.95662   0.00007  -0.00222   0.01095   0.00872   2.96534
   D177       1.90641  -0.00009  -0.00140   0.00129  -0.00011   1.90630
   D178      -2.32879  -0.00012  -0.00150   0.00127  -0.00022  -2.32901
   D179      -0.19824  -0.00024  -0.00257   0.00279   0.00022  -0.19802
   D180       0.53114   0.00026   0.01424  -0.02613  -0.01187   0.51928
   D181       3.06333  -0.00004   0.00814  -0.02872  -0.02056   3.04277
   D182       1.41186   0.00006   0.00881  -0.02933  -0.02054   1.39132
   D183      -1.61578  -0.00028   0.00819  -0.03122  -0.02308  -1.63886
   D184      -0.12886   0.00000   0.00888  -0.03072  -0.02179  -0.15066
   D185      -1.54050  -0.00005   0.00199   0.01075   0.01275  -1.52775
   D186       0.46855  -0.00012   0.00318   0.00946   0.01265   0.48120
   D187       2.54846   0.00035   0.00444   0.00681   0.01126   2.55972
   D188       1.61966  -0.00002   0.00967  -0.01429  -0.00462   1.61504
   D189      -2.65448  -0.00009   0.01086  -0.01558  -0.00472  -2.65919
   D190      -0.57457   0.00038   0.01212  -0.01823  -0.00611  -0.58068
   D191       0.80428  -0.00021   0.01042  -0.04381  -0.03339   0.77089
   D192      -2.41343   0.00001   0.01536  -0.05877  -0.04340  -2.45682
   D193      -1.25195  -0.00055   0.00913  -0.04572  -0.03658  -1.28853
   D194       1.81354  -0.00033   0.01407  -0.06068  -0.04659   1.76695
   D195       2.97099  -0.00006   0.00816  -0.03666  -0.02853   2.94246
   D196      -0.24671   0.00016   0.01310  -0.05162  -0.03853  -0.28525
   D197       0.98340   0.00038  -0.00912   0.04474   0.03563   1.01902
   D198      -2.07731   0.00019  -0.01439   0.06095   0.04658  -2.03074
   D199       0.01527   0.00000  -0.00249   0.01622   0.01372   0.02900
   D200      -2.93913  -0.00007  -0.00803   0.03016   0.02212  -2.91701
   D201       3.07903   0.00025   0.00259   0.00064   0.00323   3.08225
   D202       0.12462   0.00018  -0.00295   0.01458   0.01163   0.13625
   D203       2.04345  -0.00046   0.00130  -0.01283  -0.01160   2.03184
   D204      -2.67026  -0.00057  -0.00055  -0.00807  -0.00864  -2.67890
   D205       0.37373  -0.00047   0.00094  -0.01497  -0.01404   0.35970
   D206      -1.18926  -0.00040  -0.00074  -0.00869  -0.00935  -1.19861
   D207      -2.18960   0.00002   0.00029  -0.00920  -0.00891  -2.19851
   D208      -0.09646   0.00003   0.00006  -0.00815  -0.00809  -0.10455
   D209       1.97870  -0.00022   0.00043  -0.01201  -0.01158   1.96713
   D210       1.13751  -0.00005  -0.00518   0.00444  -0.00074   1.13677
   D211      -3.05254  -0.00004  -0.00541   0.00549   0.00008  -3.05246
   D212      -0.97737  -0.00029  -0.00504   0.00163  -0.00341  -0.98078
         Item               Value     Threshold  Converged?
 Maximum Force            0.002206     0.000450     NO 
 RMS     Force            0.000320     0.000300     NO 
 Maximum Displacement     0.350023     0.001800     NO 
 RMS     Displacement     0.048268     0.001200     NO 
 Predicted change in Energy=-2.903449D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.137986    3.276547   -2.827843
      2          6           0        3.665433    1.837671   -3.167086
      3          6           0        2.330850    1.485618   -2.570644
      4          6           0        1.954851    0.568594   -1.598568
      5          7           0        1.138338    2.125048   -2.942985
      6          6           0        0.106983    1.588466   -2.206001
      7          7           0        0.568810    0.639537   -1.380412
      8          6           0        5.269813    1.385239    0.462192
      9          6           0        5.897260    0.391117    1.463814
     10          6           0        5.387002   -1.061155    1.277458
     11          6           0        3.884870   -1.139238    1.497424
     12          8           0        3.323944   -0.702224    2.536151
     13          8           0        3.179309   -1.680151    0.469506
     14          6           0       -0.359902    5.196015    2.382204
     15          6           0       -0.783429    4.147264    3.433963
     16          6           0       -0.992318    2.776038    2.847011
     17          6           0       -0.553569    2.183720    1.671679
     18          7           0       -1.727936    1.771844    3.498888
     19          6           0       -1.717423    0.634626    2.726045
     20          7           0       -1.011178    0.859829    1.611962
     21          6           0       -4.846978    3.470779   -1.290750
     22          6           0       -5.115312    2.145855   -2.038328
     23          6           0       -4.063402    1.112827   -1.739648
     24          6           0       -3.068293    1.081057   -0.776816
     25          7           0       -3.907365   -0.086309   -2.456231
     26          6           0       -2.844089   -0.783676   -1.929141
     27          7           0       -2.322597   -0.094866   -0.910176
     28          1           0        5.120352    3.469149   -3.275502
     29          1           0        4.222946    3.412302   -1.744069
     30          1           0        3.443018    4.034484   -3.213528
     31          1           0        4.402156    1.117738   -2.794503
     32          1           0        3.634388    1.713749   -4.260111
     33          1           0        2.579445   -0.121418   -1.053906
     34          1           0        1.053697    2.854796   -3.638575
     35          1           0       -0.920567    1.898023   -2.303066
     36          1           0        4.181860    1.444694    0.593054
     37          1           0        5.476699    1.081308   -0.573779
     38          1           0        5.682181    2.392442    0.606916
     39          1           0        6.990486    0.394913    1.353825
     40          1           0        5.671504    0.710584    2.488737
     41          1           0        5.626264   -1.439423    0.277977
     42          1           0        5.875663   -1.710707    2.016383
     43          1           0        0.589175    4.919334    1.907116
     44          1           0       -0.219600    6.173366    2.857342
     45          1           0       -1.120574    5.302090    1.599008
     46          1           0       -0.014128    4.096303    4.218792
     47          1           0       -1.708781    4.480204    3.927101
     48          1           0        0.059595    2.601249    0.890514
     49          1           0       -2.181018    1.867080    4.399077
     50          1           0       -2.200477   -0.298865    2.964604
     51          1           0       -4.857664    3.322035   -0.204168
     52          1           0       -3.876001    3.895212   -1.572929
     53          1           0       -5.621694    4.206701   -1.532879
     54          1           0       -5.151089    2.339500   -3.120749
     55          1           0       -6.108323    1.764243   -1.758037
     56          1           0       -2.841107    1.806144   -0.015072
     57          1           0       -4.474401   -0.383457   -3.240373
     58          1           0       -2.466657   -1.725884   -2.289906
     59          8           0        0.847525   -1.262416    1.054853
     60          1           0        1.008735   -0.843240    1.927671
     61          1           0        2.087763   -1.561652    0.660306
     62          6           0       -2.637279   -3.218097    1.226522
     63          8           0       -2.201163   -2.065567    1.511084
     64          7           0       -1.808406   -4.208286    0.767695
     65          6           0       -0.359277   -4.034932    0.670142
     66          6           0        0.109729   -3.422038   -0.654821
     67          8           0       -0.503596   -2.423355   -1.159801
     68          7           0        1.248250   -3.928983   -1.183471
     69          1           0       -0.041883   -3.300907    1.422483
     70          1           0        0.131822   -4.993907    0.870508
     71          1           0       -2.211691   -5.093488    0.486332
     72          1           0        1.706901   -4.691269   -0.695962
     73          6           0        1.987864   -3.292068   -2.285870
     74          1           0        2.140509   -4.001888   -3.106911
     75          1           0        1.404662   -2.441356   -2.642625
     76          1           0        2.954426   -2.932146   -1.916825
     77          6           0       -4.100202   -3.588986    1.401915
     78          1           0       -4.329415   -3.635068    2.473654
     79          1           0       -4.727861   -2.807847    0.962885
     80          1           0       -4.359766   -4.554032    0.953603
     81         29           0       -0.647315   -0.540811    0.100526
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0957186      0.0753869      0.0641846
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5191.0643733876 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34129 LenP2D=  124075.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.43D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999980   -0.004599   -0.000491    0.004322 Ang=  -0.73 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5009
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47714711     A.U. after   18 cycles
            NFock= 18  Conv=0.61D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34129 LenP2D=  124075.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000133367   -0.000104555   -0.000019684
      3        6           0.000059477    0.000008007    0.000148192
      4        6           0.000204835    0.000093778   -0.000232184
      5        7          -0.000089595   -0.000070223   -0.000104094
      6        6           0.000360035    0.000426898   -0.000272570
      7        7          -0.000449720   -0.001395213    0.000267708
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000096215   -0.000050209   -0.000083789
     10        6          -0.000136013   -0.000320313    0.000180269
     11        6          -0.000061978    0.000591653   -0.000275060
     12        8           0.000213164   -0.000101046    0.000196690
     13        8          -0.000407599   -0.000176149   -0.000087955
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000157808   -0.000062353   -0.000118096
     16        6           0.000154989    0.000235917   -0.000075150
     17        6           0.000083281   -0.000142241    0.000061746
     18        7          -0.000143220    0.000070412    0.000113241
     19        6          -0.000747845    0.000138152   -0.000020457
     20        7           0.000606232   -0.000171327   -0.000238574
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000046625    0.000018125   -0.000142562
     23        6           0.000243886    0.000267690    0.000231527
     24        6           0.000046726   -0.000029192   -0.000140819
     25        7          -0.000344594   -0.000048225    0.000036566
     26        6          -0.000001764   -0.000188397   -0.000173565
     27        7          -0.000992714   -0.000730690    0.000219312
     28        1           0.000104808   -0.000039235    0.000054893
     29        1           0.000015087    0.000007643    0.000089347
     30        1           0.000019163   -0.000137046   -0.000005300
     31        1           0.000026578   -0.000048077    0.000001659
     32        1          -0.000022603    0.000065348    0.000049819
     33        1           0.000150779    0.000016037    0.000042052
     34        1          -0.000024869   -0.000021129    0.000051385
     35        1           0.000072449   -0.000005276    0.000059215
     36        1          -0.000000072   -0.000016698    0.000044449
     37        1          -0.000054211   -0.000002079    0.000025002
     38        1           0.000016370    0.000007961   -0.000022330
     39        1           0.000018020   -0.000008365   -0.000054021
     40        1           0.000070314   -0.000034853    0.000010503
     41        1           0.000058665   -0.000076512    0.000010701
     42        1           0.000004977    0.000139720   -0.000038023
     43        1          -0.000034956    0.000043532   -0.000045200
     44        1           0.000054918   -0.000002341   -0.000015023
     45        1          -0.000014617   -0.000068987    0.000015069
     46        1           0.000104237    0.000038052    0.000128228
     47        1           0.000016578   -0.000054429   -0.000073128
     48        1          -0.000059039    0.000117195    0.000139700
     49        1          -0.000063025    0.000000620    0.000029169
     50        1           0.000303472   -0.000225656    0.000111520
     51        1          -0.000024641   -0.000003415   -0.000041982
     52        1          -0.000086151    0.000001118   -0.000006937
     53        1          -0.000004553    0.000036990    0.000005016
     54        1           0.000002199    0.000060951   -0.000051255
     55        1          -0.000010177   -0.000051308    0.000075023
     56        1           0.000241641    0.000071026   -0.000245198
     57        1           0.000040478    0.000011456    0.000040449
     58        1           0.000094378    0.000134602    0.000000759
     59        8          -0.002010048    0.000016304    0.000145280
     60        1           0.000390271    0.000229488   -0.000500200
     61        1           0.000912309   -0.000669794    0.000628543
     62        6          -0.000539378   -0.001403447   -0.000218158
     63        8           0.002332470    0.001025289    0.001859248
     64        7          -0.000229530    0.000475025   -0.001789412
     65        6           0.000057987    0.000975071    0.000250834
     66        6          -0.000811246   -0.000917389    0.001181124
     67        8           0.001255984    0.000890346   -0.000662476
     68        7           0.000622487   -0.000577921    0.000581193
     69        1          -0.000383379    0.000160986    0.000217562
     70        1          -0.000122206   -0.000062371   -0.000236481
     71        1           0.000096847    0.000377035    0.000446571
     72        1           0.000114937    0.000153628   -0.000145296
     73        6          -0.000392979    0.000076502   -0.000822935
     74        1           0.000134992   -0.000021825    0.000110403
     75        1           0.000134133    0.000125871   -0.000155019
     76        1           0.000102763   -0.000040011    0.000284616
     77        6           0.000189469    0.000149180    0.000380270
     78        1           0.000171118   -0.000240008   -0.000053052
     79        1          -0.000005120   -0.000255828    0.000027309
     80        1          -0.000200663   -0.000031607   -0.000145806
     81       29          -0.001048148    0.000972975   -0.001360098
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002332470 RMS     0.000421742

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001947983 RMS     0.000234640
 Search for a local minimum.
 Step number  14 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13   14
 DE= -3.36D-04 DEPred=-2.90D-04 R= 1.16D+00
 TightC=F SS=  1.41D+00  RLast= 2.01D-01 DXNew= 3.4241D+00 6.0411D-01
 Trust test= 1.16D+00 RLast= 2.01D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00156   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00256   0.00351   0.00462   0.00494   0.00558
     Eigenvalues ---    0.00641   0.00730   0.00757   0.00815   0.00825
     Eigenvalues ---    0.00997   0.01221   0.01261   0.01341   0.01385
     Eigenvalues ---    0.01426   0.01434   0.01567   0.01634   0.01661
     Eigenvalues ---    0.01782   0.01821   0.01826   0.01827   0.01839
     Eigenvalues ---    0.01927   0.01936   0.02018   0.02029   0.02055
     Eigenvalues ---    0.02081   0.02130   0.02203   0.02260   0.02285
     Eigenvalues ---    0.02295   0.02385   0.02464   0.02884   0.03140
     Eigenvalues ---    0.03233   0.03405   0.03449   0.03903   0.03985
     Eigenvalues ---    0.04129   0.04389   0.04585   0.04709   0.04809
     Eigenvalues ---    0.05094   0.05354   0.05367   0.05374   0.05386
     Eigenvalues ---    0.05388   0.05400   0.05426   0.05482   0.05502
     Eigenvalues ---    0.05520   0.05525   0.05533   0.05699   0.05925
     Eigenvalues ---    0.06624   0.06899   0.07377   0.07452   0.07632
     Eigenvalues ---    0.07798   0.08002   0.08314   0.08423   0.09119
     Eigenvalues ---    0.09152   0.09253   0.09431   0.09556   0.09615
     Eigenvalues ---    0.10059   0.10329   0.11647   0.12045   0.12333
     Eigenvalues ---    0.12576   0.12699   0.12849   0.13002   0.13152
     Eigenvalues ---    0.13456   0.13679   0.14431   0.15426   0.15819
     Eigenvalues ---    0.15869   0.15953   0.15992   0.15994   0.15997
     Eigenvalues ---    0.15998   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16003   0.16006   0.16011   0.16015   0.16022
     Eigenvalues ---    0.16095   0.16130   0.16149   0.16626   0.17242
     Eigenvalues ---    0.17972   0.18041   0.18771   0.20442   0.21296
     Eigenvalues ---    0.21756   0.21820   0.22192   0.22338   0.22391
     Eigenvalues ---    0.22786   0.22888   0.22975   0.23540   0.23547
     Eigenvalues ---    0.23739   0.24188   0.24679   0.24955   0.25055
     Eigenvalues ---    0.25180   0.25597   0.25783   0.26418   0.27240
     Eigenvalues ---    0.27538   0.28021   0.28076   0.28157   0.28217
     Eigenvalues ---    0.30017   0.30368   0.31234   0.31447   0.31544
     Eigenvalues ---    0.31759   0.33603   0.33654   0.33657   0.33662
     Eigenvalues ---    0.33665   0.33814   0.33838   0.33862   0.33893
     Eigenvalues ---    0.33908   0.33969   0.33977   0.33998   0.34032
     Eigenvalues ---    0.34042   0.34049   0.34086   0.34100   0.34109
     Eigenvalues ---    0.34158   0.34165   0.34169   0.34179   0.34186
     Eigenvalues ---    0.34207   0.34229   0.34244   0.34269   0.34392
     Eigenvalues ---    0.34643   0.35276   0.35852   0.36094   0.36249
     Eigenvalues ---    0.36329   0.36354   0.36391   0.36463   0.39239
     Eigenvalues ---    0.39522   0.39974   0.42373   0.42535   0.42699
     Eigenvalues ---    0.45128   0.45186   0.45354   0.45526   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45693   0.47063   0.48551
     Eigenvalues ---    0.49166   0.49359   0.51406   0.53436   0.54804
     Eigenvalues ---    0.54919   0.55056   0.55503   0.71780   0.78015
     Eigenvalues ---    0.795471000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-8.31654777D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.15976   -0.12395   -0.26642    0.12470    0.10590
 Iteration  1 RMS(Cart)=  0.02633382 RMS(Int)=  0.00028747
 Iteration  2 RMS(Cart)=  0.00049884 RMS(Int)=  0.00014301
 Iteration  3 RMS(Cart)=  0.00000117 RMS(Int)=  0.00014301
 Iteration  4 RMS(Cart)=  0.00000072 RMS(Int)=  0.00014301
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00015   0.00001   0.00000   0.00000  -8.62599
    Y1       -5.90250  -0.00020   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00010   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299  -0.00002   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184  -0.00023   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00001   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140  -0.00012   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00013   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582  -0.00008   0.00000   0.00000   0.00000   6.01582
   X21        7.85811  -0.00006   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913  -0.00007   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220  -0.00015   0.00000   0.00000   0.00000  -0.89220
    R1        2.93289  -0.00001  -0.00024  -0.00082  -0.00105   2.93184
    R2        2.07228  -0.00011  -0.00004  -0.00026  -0.00024   2.07204
    R3        2.07028   0.00009   0.00012   0.00024   0.00038   2.07066
    R4        2.07543   0.00013   0.00008   0.00030   0.00029   2.07573
    R5        2.84138   0.00010   0.00006  -0.00001  -0.00002   2.84136
    R6        2.06999  -0.00005  -0.00018  -0.00020  -0.00038   2.06961
    R7        2.07958  -0.00006   0.00004  -0.00003   0.00000   2.07958
    R8        2.62341  -0.00005  -0.00010  -0.00075  -0.00075   2.62266
    R9        2.65208   0.00009  -0.00015   0.00033   0.00012   2.65220
   R10        2.65487  -0.00034  -0.00037  -0.00098  -0.00133   2.65354
   R11        2.03783  -0.00004  -0.00018  -0.00027  -0.00045   2.03738
   R12        2.60121   0.00019   0.00043   0.00074   0.00105   2.60226
   R13        1.91184  -0.00001   0.00001  -0.00002  -0.00001   1.91183
   R14        2.53206  -0.00017  -0.00020  -0.00005  -0.00026   2.53179
   R15        2.03627   0.00007   0.00002   0.00010   0.00013   2.03639
   R16        4.25308   0.00043   0.00418   0.01405   0.01821   4.27130
   R17        2.91852  -0.00021  -0.00009  -0.00005  -0.00020   2.91832
   R18        2.07380   0.00001   0.00005  -0.00004  -0.00002   2.07378
   R19        2.07733  -0.00002   0.00016  -0.00003   0.00014   2.07747
   R20        2.07479  -0.00002  -0.00013  -0.00015  -0.00023   2.07456
   R21        2.93010  -0.00012  -0.00011  -0.00015  -0.00032   2.92978
   R22        2.07634  -0.00001   0.00005   0.00001   0.00006   2.07640
   R23        2.07310   0.00002   0.00009   0.00004   0.00013   2.07323
   R24        2.87268   0.00007  -0.00035   0.00069   0.00031   2.87299
   R25        2.06948  -0.00003  -0.00008   0.00001  -0.00006   2.06942
   R26        2.07588   0.00009   0.00012   0.00035   0.00047   2.07635
   R27        2.37878   0.00028   0.00066  -0.00072  -0.00007   2.37872
   R28        2.56823  -0.00008  -0.00042   0.00087   0.00043   2.56866
   R29        2.10594   0.00041   0.00093   0.00164   0.00255   2.10849
   R30        2.91866   0.00005  -0.00024   0.00016  -0.00006   2.91860
   R31        2.07268   0.00007   0.00004   0.00020   0.00024   2.07292
   R32        2.07066  -0.00002  -0.00002   0.00002  -0.00010   2.07055
   R33        2.07291   0.00001   0.00010  -0.00002   0.00016   2.07307
   R34        2.84616   0.00014   0.00000   0.00075   0.00085   2.84701
   R35        2.07902   0.00002   0.00002   0.00002   0.00004   2.07906
   R36        2.07897  -0.00001   0.00001  -0.00026  -0.00024   2.07872
   R37        2.62172  -0.00005   0.00043   0.00065   0.00116   2.62288
   R38        2.65537  -0.00023  -0.00029  -0.00037  -0.00066   2.65471
   R39        2.64943   0.00013  -0.00014   0.00078   0.00073   2.65016
   R40        2.03575  -0.00010  -0.00010  -0.00017  -0.00028   2.03548
   R41        2.59840  -0.00004   0.00030  -0.00052  -0.00023   2.59817
   R42        1.91292   0.00000   0.00001  -0.00003  -0.00001   1.91290
   R43        2.52876  -0.00001  -0.00076  -0.00038  -0.00114   2.52762
   R44        2.03675   0.00001  -0.00002   0.00015   0.00013   2.03688
   R45        3.95429   0.00020   0.00304  -0.00157   0.00156   3.95585
   R46        2.91918   0.00001   0.00016  -0.00020  -0.00018   2.91900
   R47        2.07259  -0.00004   0.00002  -0.00006   0.00002   2.07261
   R48        2.07230   0.00008   0.00003   0.00016   0.00014   2.07245
   R49        2.07043  -0.00003  -0.00002  -0.00009  -0.00005   2.07038
   R50        2.84269  -0.00017   0.00009  -0.00030  -0.00029   2.84240
   R51        2.07905   0.00002   0.00013   0.00009   0.00022   2.07927
   R52        2.07892   0.00000  -0.00013  -0.00007  -0.00019   2.07873
   R53        2.61732  -0.00026   0.00021   0.00002   0.00027   2.61759
   R54        2.65624  -0.00021  -0.00026  -0.00024  -0.00053   2.65570
   R55        2.64335  -0.00015  -0.00063  -0.00013  -0.00079   2.64256
   R56        2.03321  -0.00032  -0.00009  -0.00027  -0.00036   2.03284
   R57        2.60117  -0.00022   0.00022  -0.00043  -0.00027   2.60091
   R58        1.91293  -0.00001   0.00002   0.00000   0.00002   1.91295
   R59        2.52454   0.00014   0.00022   0.00050   0.00072   2.52525
   R60        2.03561   0.00010  -0.00013   0.00025   0.00012   2.03573
   R61        3.79217  -0.00041  -0.00407  -0.00261  -0.00671   3.78546
   R62        1.85493  -0.00062   0.00018  -0.00157  -0.00139   1.85353
   R63        2.52362  -0.00085  -0.00126  -0.00433  -0.00561   2.51800
   R64        3.61822   0.00066  -0.00283   0.00043  -0.00239   3.61583
   R65        2.38996  -0.00059  -0.00048  -0.00136  -0.00196   2.38800
   R66        2.58970   0.00130   0.00146   0.00137   0.00246   2.59216
   R67        2.87118   0.00015   0.00104   0.00002   0.00106   2.87224
   R68        4.90201   0.00195   0.00255   0.05371   0.05645   4.95846
   R69        2.76414   0.00010   0.00091  -0.00209  -0.00145   2.76269
   R70        1.91356   0.00013  -0.00007   0.00016   0.00009   1.91365
   R71        2.89759  -0.00013  -0.00059  -0.00012  -0.00092   2.89668
   R72        2.07487   0.00027   0.00148   0.00202   0.00350   2.07837
   R73        2.07092  -0.00002  -0.00003   0.00018   0.00015   2.07107
   R74        2.41156  -0.00019  -0.00033   0.00059   0.00043   2.41199
   R75        2.55825  -0.00058   0.00029  -0.00190  -0.00161   2.55664
   R76        4.28974   0.00052   0.00548  -0.00044   0.00532   4.29506
   R77        1.91703   0.00006  -0.00007   0.00027   0.00020   1.91723
   R78        2.78244   0.00034  -0.00023   0.00147   0.00124   2.78369
   R79        2.07117  -0.00011   0.00004  -0.00032  -0.00028   2.07089
   R80        2.06241  -0.00005  -0.00013  -0.00030  -0.00043   2.06198
   R81        2.07007   0.00000   0.00009  -0.00018  -0.00009   2.06998
   R82        2.07292  -0.00007   0.00030   0.00020   0.00050   2.07342
   R83        2.06740   0.00022  -0.00006   0.00002  -0.00003   2.06736
   R84        2.06981  -0.00002  -0.00012   0.00014   0.00002   2.06983
    A1        1.92448   0.00006   0.00085   0.00032   0.00114   1.92562
    A2        1.93342  -0.00004  -0.00005   0.00022   0.00015   1.93357
    A3        1.95022   0.00006  -0.00003   0.00035   0.00036   1.95058
    A4        1.88873   0.00000  -0.00021  -0.00010  -0.00037   1.88835
    A5        1.87790  -0.00006  -0.00030  -0.00049  -0.00077   1.87713
    A6        1.88700  -0.00002  -0.00028  -0.00035  -0.00058   1.88641
    A7        1.98299  -0.00006  -0.00072   0.00033  -0.00056   1.98243
    A8        1.90731  -0.00002  -0.00034  -0.00127  -0.00150   1.90581
    A9        1.90720   0.00006   0.00068   0.00161   0.00229   1.90949
   A10        1.88405   0.00001  -0.00011  -0.00086  -0.00094   1.88311
   A11        1.92047   0.00002   0.00051   0.00060   0.00115   1.92161
   A12        1.85751  -0.00002   0.00001  -0.00051  -0.00052   1.85699
   A13        2.30882  -0.00007  -0.00010  -0.00130  -0.00124   2.30758
   A14        2.14395   0.00010   0.00021   0.00154   0.00153   2.14548
   A15        1.83030  -0.00003  -0.00009  -0.00022  -0.00028   1.83002
   A16        1.92046   0.00003   0.00033   0.00053   0.00073   1.92120
   A17        2.23885   0.00014  -0.00012   0.00078   0.00068   2.23953
   A18        2.12387  -0.00017  -0.00018  -0.00132  -0.00147   2.12240
   A19        1.89336  -0.00007  -0.00014  -0.00006  -0.00021   1.89315
   A20        2.19216   0.00003  -0.00002   0.00009   0.00008   2.19224
   A21        2.19766   0.00004   0.00015  -0.00002   0.00014   2.19779
   A22        1.92593  -0.00012   0.00005  -0.00054  -0.00045   1.92548
   A23        2.15829   0.00012   0.00008   0.00018   0.00024   2.15853
   A24        2.19893   0.00000  -0.00013   0.00040   0.00025   2.19918
   A25        1.85472   0.00019  -0.00011   0.00030   0.00018   1.85491
   A26        2.22533  -0.00015  -0.00127   0.00071  -0.00018   2.22515
   A27        2.20261  -0.00004   0.00153  -0.00100   0.00016   2.20277
   A28        1.93939  -0.00001  -0.00014   0.00005  -0.00006   1.93933
   A29        1.93560  -0.00003   0.00022  -0.00018   0.00006   1.93566
   A30        1.93095   0.00002  -0.00045  -0.00032  -0.00077   1.93018
   A31        1.89014   0.00004   0.00015   0.00070   0.00087   1.89100
   A32        1.88276  -0.00001   0.00020   0.00002   0.00020   1.88297
   A33        1.88302  -0.00002   0.00003  -0.00026  -0.00027   1.88275
   A34        1.97279  -0.00017   0.00105   0.00040   0.00134   1.97413
   A35        1.91461   0.00002   0.00016  -0.00120  -0.00099   1.91362
   A36        1.91225   0.00004  -0.00024   0.00050   0.00028   1.91253
   A37        1.89508   0.00005  -0.00033  -0.00069  -0.00100   1.89409
   A38        1.89370   0.00006  -0.00081   0.00027  -0.00051   1.89319
   A39        1.87263   0.00001   0.00011   0.00076   0.00085   1.87348
   A40        1.93467   0.00018   0.00072   0.00208   0.00272   1.93739
   A41        1.94047  -0.00010   0.00023  -0.00116  -0.00092   1.93955
   A42        1.90349   0.00006  -0.00078   0.00083   0.00008   1.90357
   A43        1.90732  -0.00009  -0.00028  -0.00050  -0.00076   1.90656
   A44        1.88795  -0.00007  -0.00013  -0.00043  -0.00053   1.88742
   A45        1.88860   0.00002   0.00022  -0.00087  -0.00065   1.88795
   A46        2.14348   0.00009  -0.00074   0.00080   0.00013   2.14361
   A47        2.00866   0.00011   0.00017  -0.00002   0.00020   2.00885
   A48        2.13053  -0.00021   0.00039  -0.00072  -0.00026   2.13026
   A49        1.91419  -0.00011  -0.00076   0.00129   0.00051   1.91470
   A50        1.94009  -0.00003  -0.00023   0.00009  -0.00016   1.93993
   A51        1.92355  -0.00002   0.00031   0.00005   0.00041   1.92397
   A52        1.94090   0.00007   0.00016   0.00040   0.00051   1.94140
   A53        1.87762   0.00003   0.00045  -0.00046   0.00006   1.87768
   A54        1.89144  -0.00001  -0.00013  -0.00013  -0.00032   1.89112
   A55        1.88824  -0.00005  -0.00057   0.00002  -0.00054   1.88770
   A56        1.97236   0.00023  -0.00009   0.00298   0.00313   1.97549
   A57        1.90233   0.00007   0.00044   0.00039   0.00072   1.90305
   A58        1.90752  -0.00016  -0.00021  -0.00119  -0.00144   1.90608
   A59        1.91009  -0.00009  -0.00008  -0.00031  -0.00045   1.90964
   A60        1.91087  -0.00007  -0.00003  -0.00132  -0.00142   1.90946
   A61        1.85710   0.00001  -0.00003  -0.00076  -0.00077   1.85633
   A62        2.31175   0.00014   0.00026   0.00223   0.00267   2.31442
   A63        2.14415  -0.00015  -0.00027  -0.00235  -0.00272   2.14143
   A64        1.82706   0.00001  -0.00001   0.00002   0.00000   1.82706
   A65        1.91348   0.00008   0.00011  -0.00069  -0.00060   1.91288
   A66        2.25086  -0.00006   0.00033   0.00056   0.00090   2.25176
   A67        2.11867  -0.00002  -0.00048   0.00017  -0.00029   2.11838
   A68        1.90319  -0.00001  -0.00044   0.00044   0.00002   1.90321
   A69        2.18907  -0.00003   0.00009  -0.00026  -0.00020   2.18888
   A70        2.19083   0.00004   0.00038  -0.00010   0.00025   2.19108
   A71        1.91006   0.00014   0.00063  -0.00008   0.00058   1.91063
   A72        2.19998  -0.00031  -0.00083  -0.00067  -0.00151   2.19847
   A73        2.17314   0.00017   0.00013   0.00073   0.00084   2.17398
   A74        1.87100  -0.00022  -0.00030   0.00030  -0.00002   1.87098
   A75        2.22190  -0.00002   0.00149  -0.00322  -0.00158   2.22032
   A76        2.19011   0.00024  -0.00131   0.00294   0.00155   2.19166
   A77        1.94060   0.00000   0.00036   0.00005   0.00043   1.94103
   A78        1.94039  -0.00001  -0.00025  -0.00010  -0.00029   1.94010
   A79        1.92445  -0.00001  -0.00009   0.00000  -0.00008   1.92437
   A80        1.89236  -0.00001  -0.00003  -0.00007  -0.00011   1.89225
   A81        1.87879   0.00001  -0.00008   0.00005  -0.00011   1.87868
   A82        1.88520   0.00002   0.00009   0.00008   0.00016   1.88536
   A83        1.95135  -0.00028  -0.00017  -0.00039  -0.00066   1.95069
   A84        1.90796   0.00016  -0.00010   0.00035   0.00024   1.90820
   A85        1.90817  -0.00001  -0.00006  -0.00020  -0.00018   1.90799
   A86        1.91661   0.00004  -0.00006   0.00008   0.00005   1.91665
   A87        1.92026   0.00013   0.00034  -0.00017   0.00020   1.92046
   A88        1.85706  -0.00002   0.00006   0.00036   0.00041   1.85747
   A89        2.28656  -0.00022  -0.00031   0.00008  -0.00022   2.28634
   A90        2.16790   0.00017   0.00040  -0.00035   0.00000   2.16790
   A91        1.82872   0.00006  -0.00010   0.00027   0.00021   1.82893
   A92        1.91349   0.00007   0.00032  -0.00043  -0.00017   1.91331
   A93        2.25032  -0.00017   0.00028  -0.00028   0.00003   2.25036
   A94        2.11937   0.00010  -0.00061   0.00072   0.00014   2.11951
   A95        1.89942  -0.00001  -0.00011   0.00019   0.00005   1.89948
   A96        2.19339  -0.00001   0.00003  -0.00001   0.00003   2.19343
   A97        2.19027   0.00002   0.00007  -0.00016  -0.00008   2.19019
   A98        1.90963   0.00002   0.00009  -0.00034  -0.00024   1.90939
   A99        2.19636  -0.00004  -0.00008   0.00027   0.00021   2.19657
   A100       2.17689   0.00002  -0.00002  -0.00003  -0.00004   2.17685
   A101       1.87347  -0.00014  -0.00020   0.00032   0.00013   1.87360
   A102       2.19425   0.00062   0.00108   0.00579   0.00707   2.20133
   A103       2.20864  -0.00047  -0.00051  -0.00588  -0.00652   2.20212
   A104       1.77815  -0.00020  -0.00311   0.00972   0.00657   1.78472
   A105       1.99377  -0.00005   0.00113  -0.00103   0.00005   1.99382
   A106       2.29463   0.00036   0.00171  -0.00002   0.00181   2.29644
   A107       2.12377   0.00080   0.00118   0.00008   0.00161   2.12538
   A108       2.12764  -0.00090  -0.00200  -0.00112  -0.00326   2.12438
   A109       2.03157   0.00010   0.00083   0.00084   0.00153   2.03309
   A110       2.23937  -0.00102   0.00406  -0.03004  -0.02528   2.21409
   A111       2.13638  -0.00011   0.00140   0.00008   0.00190   2.13828
   A112       2.07577   0.00000  -0.00036  -0.00060  -0.00078   2.07499
   A113       2.07103   0.00012  -0.00183   0.00053  -0.00112   2.06991
   A114       1.99109  -0.00134  -0.00167   0.00213   0.00086   1.99195
   A115       1.89644   0.00055   0.00369   0.00187   0.00561   1.90205
   A116       1.90505   0.00051   0.00057   0.00147   0.00188   1.90694
   A117       1.80951   0.00026   0.00147  -0.00202  -0.00076   1.80875
   A118       1.95055   0.00026  -0.00276  -0.00155  -0.00432   1.94623
   A119       1.90730  -0.00022  -0.00120  -0.00218  -0.00335   1.90394
   A120       2.10335   0.00080   0.00073   0.00170   0.00335   2.10670
   A121       2.03196  -0.00037  -0.00041  -0.00240  -0.00329   2.02867
   A122       2.14447  -0.00039  -0.00043   0.00207   0.00114   2.14560
   A123       2.04848   0.00006   0.00188  -0.01275  -0.01039   2.03809
   A124       2.06458  -0.00027   0.00015  -0.00024   0.00002   2.06460
   A125       2.15656   0.00051  -0.00012   0.00241   0.00239   2.15895
   A126       2.04625  -0.00020   0.00048  -0.00158  -0.00100   2.04525
   A127       1.92909  -0.00011   0.00022  -0.00050  -0.00028   1.92881
   A128       1.88967   0.00002  -0.00046  -0.00012  -0.00058   1.88909
   A129       1.91040  -0.00029  -0.00057  -0.00454  -0.00512   1.90528
   A130       1.91173  -0.00004   0.00026  -0.00030  -0.00004   1.91169
   A131       1.92013   0.00028   0.00049   0.00448   0.00497   1.92511
   A132       1.90236   0.00015   0.00005   0.00092   0.00096   1.90332
   A133       1.90100   0.00037   0.00163   0.00117   0.00280   1.90380
   A134       1.90899  -0.00018  -0.00005  -0.00123  -0.00127   1.90772
   A135       1.97796  -0.00032  -0.00044  -0.00002  -0.00045   1.97751
   A136       1.87779  -0.00015  -0.00075  -0.00084  -0.00159   1.87619
   A137       1.88954   0.00013   0.00042   0.00001   0.00044   1.88997
   A138       1.90592   0.00016  -0.00084   0.00086   0.00003   1.90595
   A139       1.79076  -0.00009  -0.00128  -0.00133  -0.00222   1.78854
   A140       1.57394  -0.00015  -0.00270  -0.00185  -0.00424   1.56970
   A141       1.67474  -0.00041   0.00161  -0.00240  -0.00115   1.67359
   A142       2.99828   0.00011  -0.00296   0.01037   0.00749   3.00577
   A143       1.60619   0.00038   0.00456   0.01071   0.01463   1.62082
   A144       1.64073  -0.00007  -0.00113   0.00071  -0.00024   1.64049
   A145       1.59881  -0.00002  -0.00125   0.00140   0.00013   1.59894
   A146       1.46713  -0.00003   0.00190  -0.00886  -0.00686   1.46026
   A147       1.47507   0.00020  -0.00111   0.00618   0.00539   1.48047
   A148       1.52830  -0.00030   0.00023  -0.00518  -0.00496   1.52334
   A149       1.54590   0.00040   0.00249  -0.00095   0.00115   1.54705
   A150       1.48544   0.00051   0.00226   0.00316   0.00531   1.49076
   A151       1.42262  -0.00030  -0.00519  -0.00112  -0.00608   1.41654
   A152       3.10146   0.00009   0.00874  -0.02515  -0.01631   3.08516
   A153       3.39696   0.00029   0.00328   0.00938   0.01240   3.40936
   A154       3.24868  -0.00056  -0.00109  -0.00425  -0.00539   3.24329
   A155       3.32503   0.00017   0.00864  -0.00490   0.00376   3.32879
   A156       3.11164   0.00041   0.00174   0.00494   0.00639   3.11803
   A157       3.26617  -0.00024  -0.00280   0.00103  -0.00162   3.26455
    D1        3.12625  -0.00003  -0.00127  -0.00202  -0.00331   3.12294
    D2        1.02112   0.00001  -0.00041  -0.00022  -0.00067   1.02046
    D3       -1.00496   0.00001  -0.00061   0.00020  -0.00048  -1.00545
    D4        1.03591  -0.00004  -0.00152  -0.00224  -0.00367   1.03223
    D5       -1.06922   0.00000  -0.00066  -0.00044  -0.00104  -1.07025
    D6       -3.09530   0.00000  -0.00086  -0.00002  -0.00085  -3.09616
    D7       -1.06930  -0.00002  -0.00110  -0.00218  -0.00328  -1.07258
    D8        3.10876   0.00002  -0.00024  -0.00039  -0.00064   3.10812
    D9        1.08268   0.00002  -0.00045   0.00003  -0.00046   1.08222
   D10       -1.98414   0.00006   0.00056   0.00365   0.00413  -1.98002
   D11        1.13790   0.00003   0.00058   0.00484   0.00532   1.14322
   D12        0.13403   0.00001  -0.00041   0.00164   0.00120   0.13523
   D13       -3.02712  -0.00002  -0.00039   0.00283   0.00240  -3.02472
   D14        2.15434   0.00000  -0.00019   0.00086   0.00067   2.15501
   D15       -1.00680  -0.00003  -0.00017   0.00205   0.00187  -1.00494
   D16        3.12664  -0.00020  -0.00448  -0.00144  -0.00598   3.12066
   D17       -0.01382   0.00000  -0.00100   0.00530   0.00427  -0.00954
   D18        0.00204  -0.00018  -0.00451  -0.00250  -0.00704  -0.00499
   D19       -3.13841   0.00002  -0.00102   0.00425   0.00322  -3.13520
   D20       -3.12781   0.00009   0.00236  -0.00142   0.00098  -3.12683
   D21        0.01724   0.00003   0.00048  -0.00212  -0.00164   0.01560
   D22       -0.00119   0.00007   0.00238  -0.00052   0.00189   0.00070
   D23       -3.13932   0.00001   0.00049  -0.00123  -0.00073  -3.14005
   D24       -0.00215   0.00023   0.00500   0.00463   0.00965   0.00749
   D25       -3.11067   0.00020   0.00001   0.00422   0.00418  -3.10649
   D26        3.13839   0.00004   0.00178  -0.00159   0.00020   3.13860
   D27        0.02988   0.00001  -0.00321  -0.00200  -0.00526   0.02462
   D28       -0.00012   0.00007   0.00068   0.00352   0.00417   0.00405
   D29       -3.13300  -0.00007  -0.00106  -0.00076  -0.00185  -3.13484
   D30        3.13800   0.00013   0.00257   0.00423   0.00680  -3.13839
   D31        0.00512  -0.00001   0.00083  -0.00005   0.00079   0.00591
   D32        0.00137  -0.00018  -0.00342  -0.00494  -0.00835  -0.00698
   D33        3.11044  -0.00015   0.00157  -0.00449  -0.00298   3.10746
   D34        3.13399  -0.00003  -0.00164  -0.00055  -0.00216   3.13183
   D35       -0.04012   0.00000   0.00335  -0.00010   0.00320  -0.03692
   D36        1.81166   0.00010   0.00620  -0.00408   0.00202   1.81368
   D37       -2.82836  -0.00001   0.00449  -0.00379   0.00079  -2.82757
   D38        0.18865   0.00023   0.00729  -0.00481   0.00241   0.19106
   D39       -1.96175  -0.00024  -0.00955  -0.02512  -0.03493  -1.99668
   D40       -1.29998  -0.00031   0.00447  -0.00902  -0.00437  -1.30435
   D41       -1.29058   0.00006   0.00023  -0.00461  -0.00447  -1.29506
   D42        0.35258  -0.00005  -0.00149  -0.00432  -0.00571   0.34688
   D43       -2.91359   0.00019   0.00131  -0.00534  -0.00409  -2.91767
   D44        1.21920  -0.00028  -0.01553  -0.02564  -0.04143   1.17777
   D45        1.88097  -0.00035  -0.00151  -0.00954  -0.01087   1.87010
   D46        1.08327   0.00002  -0.00180  -0.00100  -0.00278   1.08049
   D47       -3.08230  -0.00001  -0.00139  -0.00247  -0.00385  -3.08615
   D48       -1.03088   0.00003  -0.00130  -0.00196  -0.00323  -1.03412
   D49       -1.02010  -0.00001  -0.00205  -0.00180  -0.00388  -1.02398
   D50        1.09751  -0.00004  -0.00164  -0.00327  -0.00495   1.09256
   D51       -3.13426   0.00000  -0.00156  -0.00276  -0.00433  -3.13859
   D52       -3.10893   0.00001  -0.00193  -0.00115  -0.00308  -3.11200
   D53       -0.99132  -0.00002  -0.00153  -0.00262  -0.00415  -0.99546
   D54        1.06010   0.00003  -0.00144  -0.00212  -0.00353   1.05657
   D55       -1.06885   0.00001   0.00196  -0.02020  -0.01821  -1.08706
   D56        1.05644  -0.00004   0.00226  -0.02020  -0.01793   1.03851
   D57        3.13756  -0.00004   0.00218  -0.02145  -0.01926   3.11831
   D58        3.08573   0.00006   0.00130  -0.01845  -0.01713   3.06860
   D59       -1.07217   0.00001   0.00159  -0.01845  -0.01686  -1.08902
   D60        1.00895   0.00001   0.00151  -0.01970  -0.01818   0.99078
   D61        1.05578  -0.00001   0.00178  -0.01912  -0.01733   1.03845
   D62       -3.10211  -0.00006   0.00208  -0.01912  -0.01705  -3.11917
   D63       -1.02099  -0.00006   0.00200  -0.02037  -0.01838  -1.03937
   D64       -0.92840  -0.00003  -0.00191  -0.00869  -0.01061  -0.93901
   D65        2.17903  -0.00010  -0.00157  -0.00670  -0.00828   2.17075
   D66       -3.07300   0.00003  -0.00248  -0.00826  -0.01073  -3.08373
   D67        0.03443  -0.00003  -0.00215  -0.00627  -0.00841   0.02602
   D68        1.15772   0.00010  -0.00252  -0.00671  -0.00923   1.14849
   D69       -2.01803   0.00004  -0.00218  -0.00472  -0.00691  -2.02494
   D70       -3.00141   0.00007   0.00003   0.00078   0.00080  -3.00062
   D71        0.10630   0.00002   0.00033   0.00278   0.00311   0.10941
   D72       -0.05185   0.00041  -0.01050   0.02146   0.01094  -0.04091
   D73        2.29084   0.00040  -0.01128   0.02794   0.01678   2.30763
   D74       -1.06014  -0.00004   0.00074   0.00115   0.00198  -1.05816
   D75        1.06758   0.00005   0.00090   0.00303   0.00402   1.07161
   D76        3.09058   0.00001   0.00099   0.00168   0.00271   3.09329
   D77       -3.14029  -0.00006   0.00012   0.00164   0.00174  -3.13855
   D78       -1.01256   0.00003   0.00028   0.00351   0.00379  -1.00878
   D79        1.01043  -0.00001   0.00037   0.00216   0.00247   1.01291
   D80        1.04895  -0.00002   0.00052   0.00131   0.00181   1.05076
   D81       -3.10651   0.00007   0.00069   0.00319   0.00386  -3.10266
   D82       -1.08352   0.00002   0.00078   0.00184   0.00254  -1.08097
   D83        0.35174   0.00007  -0.01877   0.04049   0.02168   0.37342
   D84       -2.81632   0.00009  -0.01575   0.03467   0.01885  -2.79747
   D85       -1.77162  -0.00011  -0.01922   0.03820   0.01895  -1.75266
   D86        1.34350  -0.00009  -0.01620   0.03238   0.01613   1.35963
   D87        2.48233  -0.00003  -0.01912   0.04004   0.02094   2.50327
   D88       -0.68574  -0.00001  -0.01610   0.03422   0.01811  -0.66763
   D89        3.11986   0.00018   0.00281   0.00065   0.00336   3.12322
   D90       -0.00126   0.00010   0.00460  -0.00172   0.00285   0.00159
   D91        0.00126   0.00016   0.00019   0.00574   0.00586   0.00712
   D92       -3.11986   0.00008   0.00198   0.00337   0.00535  -3.11451
   D93       -3.12254  -0.00016  -0.00240  -0.00040  -0.00274  -3.12528
   D94        0.00474  -0.00004  -0.00090   0.00529   0.00440   0.00914
   D95       -0.00114  -0.00014  -0.00010  -0.00480  -0.00484  -0.00598
   D96        3.12614  -0.00002   0.00140   0.00089   0.00230   3.12844
   D97       -0.00093  -0.00013  -0.00021  -0.00465  -0.00481  -0.00574
   D98       -3.12332  -0.00009   0.00337  -0.00551  -0.00213  -3.12544
   D99        3.12201  -0.00006  -0.00184  -0.00248  -0.00433   3.11769
   D100      -0.00037  -0.00002   0.00174  -0.00334  -0.00165  -0.00202
   D101       0.00061   0.00006  -0.00003   0.00211   0.00205   0.00266
   D102      -3.13745   0.00020   0.00576   0.00724   0.01294  -3.12450
   D103      -3.12665  -0.00005  -0.00153  -0.00359  -0.00510  -3.13175
   D104       0.01848   0.00009   0.00426   0.00154   0.00580   0.02428
   D105       0.00018   0.00004   0.00014   0.00151   0.00164   0.00183
   D106       3.12302   0.00000  -0.00312   0.00226  -0.00102   3.12199
   D107       3.13831  -0.00010  -0.00558  -0.00353  -0.00907   3.12924
   D108      -0.02204  -0.00014  -0.00885  -0.00278  -0.01174  -0.03378
   D109      -0.03374   0.00012   0.00427  -0.00988  -0.00531  -0.03906
   D110      -1.62343   0.00030   0.00736  -0.00804  -0.00074  -1.62417
   D111       1.64992  -0.00031   0.00557  -0.01209  -0.00659   1.64334
   D112      -3.09042   0.00010   0.00824  -0.01347  -0.00566  -3.09608
   D113       3.13038   0.00017   0.00836  -0.01084  -0.00214   3.12824
   D114       1.54070   0.00035   0.01145  -0.00900   0.00243   1.54312
   D115      -1.46914  -0.00026   0.00965  -0.01305  -0.00342  -1.47255
   D116       0.07370   0.00015   0.01232  -0.01443  -0.00249   0.07122
   D117      -1.06784   0.00001   0.00074   0.00100   0.00168  -1.06616
   D118       3.08937   0.00004   0.00100   0.00091   0.00189   3.09126
   D119       1.06291  -0.00002   0.00102   0.00039   0.00137   1.06428
   D120       1.04242  -0.00001   0.00078   0.00087   0.00163   1.04406
   D121      -1.08355   0.00002   0.00104   0.00078   0.00185  -1.08171
   D122      -3.11002  -0.00004   0.00106   0.00026   0.00133  -3.10869
   D123       3.13283   0.00001   0.00067   0.00090   0.00159   3.13442
   D124       1.00685   0.00004   0.00093   0.00082   0.00181   1.00865
   D125      -1.01962  -0.00002   0.00095   0.00030   0.00128  -1.01833
   D126       0.20950  -0.00007   0.00112  -0.00339  -0.00221   0.20729
   D127      -2.92755  -0.00002   0.00347  -0.00409  -0.00053  -2.92808
   D128       2.33050  -0.00003   0.00083  -0.00315  -0.00232   2.32818
   D129      -0.80655   0.00003   0.00319  -0.00384  -0.00064  -0.80719
   D130      -1.91430   0.00004   0.00107  -0.00277  -0.00168  -1.91597
   D131       1.23184   0.00009   0.00343  -0.00346   0.00000   1.23184
   D132      -3.12915  -0.00004   0.00257   0.00102   0.00366  -3.12549
   D133       0.01134   0.00006   0.00390   0.00263   0.00656   0.01790
   D134       0.00855  -0.00009   0.00056   0.00161   0.00223   0.01078
   D135      -3.13414   0.00001   0.00190   0.00322   0.00512  -3.12902
   D136       3.12849   0.00004  -0.00323   0.00203  -0.00126   3.12723
   D137       0.00142  -0.00006  -0.00208   0.00010  -0.00200  -0.00058
   D138      -0.00955   0.00009  -0.00139   0.00149   0.00006  -0.00950
   D139      -3.13663  -0.00001  -0.00024  -0.00044  -0.00069  -3.13732
   D140      -0.00446   0.00006   0.00048  -0.00420  -0.00376  -0.00822
   D141       3.01824   0.00010   0.00458  -0.00275   0.00179   3.02003
   D142       3.13813  -0.00003  -0.00074  -0.00567  -0.00640   3.13174
   D143      -0.12235   0.00000   0.00336  -0.00422  -0.00085  -0.12320
   D144       0.00721  -0.00005   0.00176  -0.00420  -0.00242   0.00479
   D145      -3.10875  -0.00014   0.00025  -0.00002   0.00026  -3.10849
   D146       3.13431   0.00005   0.00062  -0.00228  -0.00168   3.13263
   D147       0.01835  -0.00004  -0.00089   0.00190   0.00100   0.01936
   D148      -0.00174  -0.00001  -0.00137   0.00510   0.00375   0.00201
   D149      -3.02318  -0.00014  -0.00567   0.00261  -0.00299  -3.02617
   D150       3.11457   0.00008   0.00013   0.00099   0.00111   3.11568
   D151       0.09313  -0.00005  -0.00417  -0.00150  -0.00563   0.08750
   D152      -1.45732   0.00005  -0.00466   0.00153  -0.00342  -1.46074
   D153       0.33422  -0.00006  -0.00610   0.00008  -0.00596   0.32826
   D154       1.79385  -0.00006  -0.00415  -0.00843  -0.01241   1.78143
   D155      -3.06341  -0.00034  -0.00936  -0.00926  -0.01826  -3.08167
   D156       1.54288   0.00013   0.00030   0.00389   0.00384   1.54673
   D157      -2.94876   0.00003  -0.00114   0.00243   0.00130  -2.94746
   D158      -1.48914   0.00002   0.00081  -0.00607  -0.00515  -1.49429
   D159      -0.06321  -0.00025  -0.00440  -0.00690  -0.01099  -0.07420
   D160       1.82697   0.00003  -0.00232   0.01304   0.01110   1.83807
   D161       0.03190   0.00015  -0.00098   0.01435   0.01339   0.04529
   D162      -1.43445   0.00017  -0.00297   0.02329   0.02022  -1.41422
   D163      -2.85863   0.00050   0.00240   0.02437   0.02648  -2.83215
   D164      -0.51808  -0.00002  -0.00066  -0.00470  -0.00501  -0.52310
   D165      -2.31315   0.00009   0.00068  -0.00339  -0.00273  -2.31587
   D166       2.50369   0.00011  -0.00131   0.00555   0.00411   2.50780
   D167       1.07950   0.00045   0.00406   0.00663   0.01037   1.08987
   D168       0.84098   0.00033  -0.00574   0.04936   0.04405   0.88502
   D169      -2.32353   0.00039  -0.00085   0.03847   0.03806  -2.28547
   D170       0.08085   0.00001  -0.01035  -0.02495  -0.03508   0.04578
   D171      -3.06194  -0.00012  -0.01755  -0.01654  -0.03394  -3.09588
   D172      -3.03902  -0.00003  -0.01500  -0.01461  -0.02933  -3.06835
   D173       0.10137  -0.00017  -0.02220  -0.00620  -0.02818   0.07318
   D174      -1.21352   0.00008  -0.00481   0.01520   0.01038  -1.20314
   D175       0.83435   0.00000  -0.00482   0.01417   0.00934   0.84369
   D176       2.96534  -0.00014  -0.00620   0.01437   0.00815   2.97349
   D177       1.90630   0.00015  -0.00016   0.00485   0.00470   1.91100
   D178      -2.32901   0.00007  -0.00017   0.00381   0.00366  -2.32535
   D179      -0.19802  -0.00007  -0.00155   0.00402   0.00247  -0.19555
   D180       0.51928   0.00006   0.02961  -0.02161   0.00808   0.52736
   D181       3.04277  -0.00029   0.01425  -0.04292  -0.02874   3.01403
   D182       1.39132  -0.00020   0.01549  -0.04387  -0.02857   1.36274
   D183      -1.63886  -0.00036   0.01281  -0.04116  -0.02854  -1.66740
   D184      -0.15066   0.00010   0.01457  -0.03782  -0.02326  -0.17392
   D185      -1.52775   0.00004   0.01045   0.00751   0.01787  -1.50988
   D186       0.48120  -0.00006   0.01358   0.00746   0.02110   0.50231
   D187       2.55972   0.00029   0.01468   0.00678   0.02145   2.58116
   D188       1.61504   0.00018   0.01757  -0.00088   0.01673   1.63177
   D189      -2.65919   0.00008   0.02069  -0.00093   0.01997  -2.63923
   D190      -0.58068   0.00043   0.02180  -0.00161   0.02031  -0.56037
   D191       0.77089  -0.00016   0.00940  -0.04081  -0.03102   0.73986
   D192      -2.45682   0.00032   0.00884  -0.02337  -0.01427  -2.47109
   D193      -1.28853  -0.00030   0.00497  -0.04289  -0.03777  -1.32630
   D194       1.76695   0.00018   0.00441  -0.02544  -0.02102   1.74593
   D195       2.94246  -0.00032   0.00692  -0.03840  -0.03132   2.91114
   D196      -0.28525   0.00016   0.00636  -0.02096  -0.01457  -0.29981
   D197       1.01902   0.00026  -0.00683   0.04294   0.03630   1.05532
   D198      -2.03074  -0.00026  -0.00620   0.02457   0.01861  -2.01213
   D199       0.02900  -0.00038   0.00572  -0.00826  -0.00253   0.02647
   D200      -2.91701  -0.00061   0.00039  -0.01165  -0.01127  -2.92827
   D201       3.08225   0.00017   0.00513   0.00961   0.01474   3.09700
   D202       0.13625  -0.00005  -0.00020   0.00622   0.00601   0.14226
   D203       2.03184  -0.00029  -0.00090  -0.00697  -0.00865   2.02319
   D204      -2.67890  -0.00047  -0.00381  -0.00946  -0.01377  -2.69267
   D205       0.35970   0.00014  -0.00229  -0.00377  -0.00652   0.35318
   D206      -1.19861  -0.00022  -0.00481  -0.00243  -0.00738  -1.20598
   D207      -2.19851   0.00006  -0.00322  -0.01001  -0.01323  -2.21175
   D208      -0.10455  -0.00004  -0.00306  -0.01075  -0.01382  -0.11837
   D209       1.96713  -0.00002  -0.00359  -0.01230  -0.01590   1.95122
   D210       1.13677  -0.00015  -0.00849  -0.01350  -0.02198   1.11479
   D211      -3.05246  -0.00026  -0.00833  -0.01424  -0.02256  -3.07502
   D212      -0.98078  -0.00024  -0.00887  -0.01579  -0.02465  -1.00543
         Item               Value     Threshold  Converged?
 Maximum Force            0.001947     0.000450     NO 
 RMS     Force            0.000237     0.000300     YES
 Maximum Displacement     0.129478     0.001800     NO 
 RMS     Displacement     0.026439     0.001200     NO 
 Predicted change in Energy=-2.176363D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.169768    3.256775   -2.813383
      2          6           0        3.683333    1.827401   -3.170178
      3          6           0        2.345419    1.481787   -2.577469
      4          6           0        1.962708    0.559595   -1.613504
      5          7           0        1.157308    2.132401   -2.944700
      6          6           0        0.122299    1.597940   -2.210268
      7          7           0        0.579293    0.643917   -1.388094
      8          6           0        5.286642    1.350639    0.473203
      9          6           0        5.898242    0.336677    1.464522
     10          6           0        5.383259   -1.109929    1.250539
     11          6           0        3.882441   -1.193394    1.478477
     12          8           0        3.329284   -0.789721    2.534672
     13          8           0        3.168904   -1.702549    0.439604
     14          6           0       -0.314271    5.200414    2.399641
     15          6           0       -0.719523    4.141888    3.448754
     16          6           0       -0.942948    2.774804    2.856366
     17          6           0       -0.512049    2.179023    1.679156
     18          7           0       -1.686849    1.777477    3.508632
     19          6           0       -1.694101    0.642977    2.731980
     20          7           0       -0.989518    0.861899    1.616321
     21          6           0       -4.813716    3.516347   -1.277286
     22          6           0       -5.091033    2.196450   -2.030259
     23          6           0       -4.047864    1.154587   -1.732371
     24          6           0       -3.053995    1.113414   -0.768408
     25          7           0       -3.899543   -0.043393   -2.451968
     26          6           0       -2.841914   -0.749691   -1.925778
     27          7           0       -2.314802   -0.065622   -0.906014
     28          1           0        5.155296    3.445232   -3.255509
     29          1           0        4.252671    3.379614   -1.727706
     30          1           0        3.484039    4.026696   -3.192249
     31          1           0        4.412505    1.096971   -2.803815
     32          1           0        3.652911    1.714017   -4.264365
     33          1           0        2.581907   -0.137503   -1.072184
     34          1           0        1.077804    2.868926   -3.633718
     35          1           0       -0.902982    1.916439   -2.303051
     36          1           0        4.197421    1.411931    0.592023
     37          1           0        5.505885    1.064854   -0.565465
     38          1           0        5.701106    2.353182    0.641463
     39          1           0        6.992438    0.336094    1.364246
     40          1           0        5.664204    0.640481    2.492421
     41          1           0        5.615324   -1.466316    0.241402
     42          1           0        5.876357   -1.776753    1.971278
     43          1           0        0.624223    4.925878    1.902504
     44          1           0       -0.161502    6.172502    2.881559
     45          1           0       -1.090050    5.317149    1.632836
     46          1           0        0.063049    4.082885    4.219807
     47          1           0       -1.635118    4.472208    3.961203
     48          1           0        0.107149    2.588869    0.898884
     49          1           0       -2.138759    1.877117    4.408927
     50          1           0       -2.196881   -0.281244    2.966152
     51          1           0       -4.826352    3.363864   -0.191235
     52          1           0       -3.839285    3.934552   -1.557145
     53          1           0       -5.582803    4.258803   -1.517290
     54          1           0       -5.122563    2.394038   -3.112217
     55          1           0       -6.087556    1.821918   -1.753301
     56          1           0       -2.825380    1.832768   -0.001944
     57          1           0       -4.468179   -0.334667   -3.237168
     58          1           0       -2.470470   -1.693485   -2.288790
     59          8           0        0.845347   -1.276072    1.040985
     60          1           0        1.008060   -0.869611    1.918695
     61          1           0        2.077440   -1.588240    0.641019
     62          6           0       -2.689718   -3.188512    1.220896
     63          8           0       -2.228893   -2.055839    1.539590
     64          7           0       -1.878559   -4.195735    0.763605
     65          6           0       -0.426955   -4.052397    0.665606
     66          6           0        0.053816   -3.429004   -0.649647
     67          8           0       -0.555840   -2.429708   -1.158420
     68          7           0        1.189290   -3.943445   -1.175417
     69          1           0       -0.085465   -3.339607    1.430416
     70          1           0        0.045302   -5.024859    0.845668
     71          1           0       -2.299061   -5.073070    0.482632
     72          1           0        1.637215   -4.714302   -0.691205
     73          6           0        1.938726   -3.313678   -2.276168
     74          1           0        2.099735   -4.029633   -3.090053
     75          1           0        1.357235   -2.467118   -2.644702
     76          1           0        2.898855   -2.949184   -1.895158
     77          6           0       -4.167043   -3.517919    1.359345
     78          1           0       -4.424710   -3.569475    2.424621
     79          1           0       -4.760230   -2.712654    0.916042
     80          1           0       -4.444553   -4.468950    0.892204
     81         29           0       -0.646970   -0.537892    0.097989
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0955968      0.0753522      0.0640963
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5188.2470555360 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34117 LenP2D=  124046.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.43D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999983   -0.001624   -0.000588    0.005574 Ang=  -0.67 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47741814     A.U. after   18 cycles
            NFock= 18  Conv=0.29D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34117 LenP2D=  124046.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000077483    0.000122948    0.000030644
      3        6           0.000218967    0.000041280   -0.000471043
      4        6          -0.000387288   -0.000069748    0.000987523
      5        7           0.000142404    0.000009714   -0.000062240
      6        6          -0.000131821   -0.000279546    0.000220264
      7        7           0.000704170   -0.000399950   -0.000529562
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000094378    0.000057743   -0.000067434
     10        6          -0.000089358   -0.000055829    0.000006659
     11        6           0.000074582    0.000584002   -0.000345952
     12        8           0.000106471   -0.000315940    0.000158610
     13        8          -0.000452850    0.000333852    0.000060670
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000174225    0.000021069   -0.000026406
     16        6          -0.000573694    0.000358714   -0.000242780
     17        6           0.000516765   -0.000447758    0.000425977
     18        7           0.000306281   -0.000162646   -0.000221237
     19        6           0.000328029    0.000287922    0.000403479
     20        7          -0.000232498   -0.000084344   -0.000617054
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000035217    0.000026668   -0.000051744
     23        6           0.000206656    0.000166554    0.000384968
     24        6           0.000006063   -0.000201643   -0.000208319
     25        7          -0.000359158    0.000092418    0.000072594
     26        6          -0.000194326   -0.000516929   -0.000536750
     27        7           0.000000138    0.000161949    0.000065285
     28        1           0.000030480    0.000039021   -0.000028360
     29        1           0.000024241    0.000044611   -0.000031982
     30        1           0.000026327   -0.000056311    0.000004693
     31        1          -0.000020627    0.000172880   -0.000012870
     32        1          -0.000023365   -0.000099621    0.000109898
     33        1          -0.000073525    0.000246683    0.000028126
     34        1           0.000014465    0.000013988   -0.000031501
     35        1           0.000008250   -0.000027477    0.000061033
     36        1           0.000087132   -0.000054016   -0.000075107
     37        1           0.000068443   -0.000007097    0.000060581
     38        1           0.000009057   -0.000095181   -0.000003346
     39        1           0.000020551   -0.000055299    0.000047953
     40        1          -0.000078270   -0.000009637    0.000027329
     41        1           0.000004379   -0.000040817   -0.000057986
     42        1           0.000098779   -0.000047795   -0.000014766
     43        1          -0.000001943   -0.000024927   -0.000035518
     44        1           0.000019854    0.000022770    0.000070559
     45        1          -0.000021045    0.000029604    0.000037198
     46        1           0.000039974   -0.000022584    0.000060238
     47        1           0.000117382   -0.000025875    0.000008963
     48        1          -0.000017993   -0.000059615    0.000022060
     49        1          -0.000070489    0.000054786    0.000023075
     50        1          -0.000090081    0.000067577    0.000101568
     51        1           0.000002925    0.000018268   -0.000058464
     52        1          -0.000036866   -0.000014730    0.000025337
     53        1          -0.000017836    0.000008213    0.000008445
     54        1           0.000013046    0.000090770    0.000035856
     55        1           0.000065504   -0.000043190    0.000041096
     56        1           0.000007406   -0.000107816   -0.000227027
     57        1           0.000021839    0.000009393    0.000033244
     58        1           0.000163005    0.000085585    0.000087097
     59        8          -0.000948742    0.000530010   -0.000669980
     60        1           0.000183498    0.000369479   -0.000018932
     61        1           0.000381240   -0.001499803    0.000604200
     62        6          -0.000182249    0.000112557    0.000800967
     63        8           0.001269949   -0.000161183    0.001014714
     64        7           0.000211081   -0.000368003   -0.001604871
     65        6          -0.001504694    0.000354072    0.002136448
     66        6           0.000687171   -0.000187919   -0.000523696
     67        8           0.000243123    0.000447603    0.000404555
     68        7           0.000367482   -0.000410900    0.000089534
     69        1           0.000821949    0.000598783   -0.000311944
     70        1           0.000184681   -0.000054948   -0.000010659
     71        1           0.000102553   -0.000023592   -0.000029186
     72        1          -0.000020400    0.000028088   -0.000046346
     73        6          -0.000204320    0.000085293    0.000120455
     74        1          -0.000046473    0.000063285    0.000201370
     75        1           0.000101553   -0.000090005   -0.000184642
     76        1          -0.000150101   -0.000174037   -0.000304267
     77        6           0.000157583    0.000783535    0.000300620
     78        1          -0.000117660   -0.000244141   -0.000220901
     79        1          -0.000057012   -0.000286535   -0.000109855
     80        1          -0.000083662   -0.000064240   -0.000149399
     81       29          -0.001650810    0.000266357   -0.001136009
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002136448 RMS     0.000367480

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001422202 RMS     0.000207599
 Search for a local minimum.
 Step number  15 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14   15
 DE= -2.71D-04 DEPred=-2.18D-04 R= 1.25D+00
 TightC=F SS=  1.41D+00  RLast= 2.02D-01 DXNew= 3.4241D+00 6.0685D-01
 Trust test= 1.25D+00 RLast= 2.02D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00156   0.00228   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00264   0.00307   0.00411   0.00493   0.00552
     Eigenvalues ---    0.00593   0.00734   0.00757   0.00806   0.00821
     Eigenvalues ---    0.00969   0.01221   0.01267   0.01348   0.01376
     Eigenvalues ---    0.01398   0.01429   0.01565   0.01642   0.01664
     Eigenvalues ---    0.01793   0.01811   0.01827   0.01830   0.01869
     Eigenvalues ---    0.01927   0.01942   0.02007   0.02028   0.02078
     Eigenvalues ---    0.02123   0.02150   0.02252   0.02264   0.02292
     Eigenvalues ---    0.02323   0.02384   0.02472   0.02703   0.03212
     Eigenvalues ---    0.03261   0.03434   0.03494   0.03927   0.03982
     Eigenvalues ---    0.04222   0.04269   0.04422   0.04659   0.04785
     Eigenvalues ---    0.05084   0.05153   0.05367   0.05373   0.05385
     Eigenvalues ---    0.05386   0.05386   0.05423   0.05432   0.05497
     Eigenvalues ---    0.05511   0.05523   0.05524   0.05646   0.05888
     Eigenvalues ---    0.06606   0.06882   0.07392   0.07442   0.07650
     Eigenvalues ---    0.07773   0.07999   0.08329   0.08485   0.09140
     Eigenvalues ---    0.09242   0.09314   0.09462   0.09553   0.09738
     Eigenvalues ---    0.10104   0.10758   0.11671   0.12158   0.12396
     Eigenvalues ---    0.12625   0.12706   0.12869   0.13020   0.13345
     Eigenvalues ---    0.13577   0.13722   0.14394   0.15411   0.15834
     Eigenvalues ---    0.15938   0.15958   0.15989   0.15992   0.15993
     Eigenvalues ---    0.15998   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16006   0.16010   0.16014   0.16038
     Eigenvalues ---    0.16089   0.16141   0.16376   0.16668   0.17293
     Eigenvalues ---    0.17899   0.18143   0.18734   0.20219   0.20965
     Eigenvalues ---    0.21648   0.21872   0.22160   0.22269   0.22475
     Eigenvalues ---    0.22788   0.22889   0.22994   0.23540   0.23655
     Eigenvalues ---    0.23713   0.24325   0.24728   0.24926   0.25107
     Eigenvalues ---    0.25368   0.25564   0.25975   0.26451   0.27229
     Eigenvalues ---    0.27529   0.28061   0.28076   0.28212   0.28514
     Eigenvalues ---    0.30008   0.30442   0.31228   0.31486   0.31537
     Eigenvalues ---    0.31756   0.33606   0.33653   0.33657   0.33662
     Eigenvalues ---    0.33671   0.33816   0.33838   0.33861   0.33901
     Eigenvalues ---    0.33911   0.33970   0.33977   0.33998   0.34032
     Eigenvalues ---    0.34048   0.34061   0.34085   0.34099   0.34121
     Eigenvalues ---    0.34163   0.34168   0.34169   0.34178   0.34187
     Eigenvalues ---    0.34215   0.34237   0.34245   0.34292   0.34531
     Eigenvalues ---    0.34672   0.35320   0.36046   0.36232   0.36329
     Eigenvalues ---    0.36332   0.36390   0.36402   0.36542   0.39263
     Eigenvalues ---    0.39522   0.40261   0.42381   0.42495   0.42874
     Eigenvalues ---    0.45132   0.45185   0.45409   0.45521   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45763   0.47082   0.48552
     Eigenvalues ---    0.49172   0.49477   0.51384   0.53554   0.54918
     Eigenvalues ---    0.54993   0.55075   0.55505   0.71886   0.78024
     Eigenvalues ---    0.795571000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-6.73402236D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.14209    0.22038   -0.42010   -0.07285    0.13047
 Iteration  1 RMS(Cart)=  0.03090521 RMS(Int)=  0.00034359
 Iteration  2 RMS(Cart)=  0.00066753 RMS(Int)=  0.00007160
 Iteration  3 RMS(Cart)=  0.00000112 RMS(Int)=  0.00007160
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007160
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00006   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00029   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00002   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299  -0.00005   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184  -0.00030   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695  -0.00008   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140  -0.00001   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547  -0.00020   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00020   0.00000   0.00000   0.00000   6.01582
   X21        7.85811  -0.00005   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00013   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220  -0.00003   0.00000   0.00000   0.00000  -0.89220
    R1        2.93184   0.00017  -0.00039  -0.00017  -0.00056   2.93127
    R2        2.07204  -0.00002  -0.00014  -0.00011  -0.00023   2.07181
    R3        2.07066  -0.00003   0.00020   0.00004   0.00026   2.07091
    R4        2.07573   0.00006   0.00014   0.00025   0.00036   2.07609
    R5        2.84136   0.00008   0.00015   0.00009   0.00022   2.84158
    R6        2.06961   0.00015  -0.00024   0.00028   0.00004   2.06965
    R7        2.07958  -0.00010   0.00007  -0.00028  -0.00021   2.07937
    R8        2.62266   0.00029  -0.00026  -0.00006  -0.00029   2.62237
    R9        2.65220   0.00012  -0.00015   0.00043   0.00026   2.65246
   R10        2.65354   0.00016  -0.00055  -0.00023  -0.00078   2.65276
   R11        2.03738   0.00025  -0.00039   0.00038   0.00000   2.03738
   R12        2.60226  -0.00011   0.00063   0.00031   0.00089   2.60315
   R13        1.91183   0.00000   0.00002   0.00000   0.00002   1.91185
   R14        2.53179   0.00004  -0.00016   0.00009  -0.00007   2.53172
   R15        2.03639   0.00002   0.00004   0.00005   0.00009   2.03649
   R16        4.27130  -0.00011   0.00728   0.00882   0.01610   4.28740
   R17        2.91832  -0.00009  -0.00014  -0.00004  -0.00019   2.91813
   R18        2.07378   0.00008   0.00003   0.00017   0.00019   2.07397
   R19        2.07747  -0.00007   0.00019  -0.00018   0.00001   2.07748
   R20        2.07456   0.00007  -0.00018   0.00009  -0.00008   2.07448
   R21        2.92978  -0.00012  -0.00006  -0.00038  -0.00045   2.92933
   R22        2.07640  -0.00004   0.00003  -0.00007  -0.00005   2.07635
   R23        2.07323   0.00002   0.00011   0.00007   0.00018   2.07341
   R24        2.87299  -0.00008  -0.00028   0.00013  -0.00016   2.87283
   R25        2.06942   0.00005  -0.00006   0.00016   0.00011   2.06953
   R26        2.07635  -0.00008   0.00021   0.00003   0.00024   2.07659
   R27        2.37872   0.00025   0.00031  -0.00016   0.00015   2.37887
   R28        2.56866  -0.00033   0.00040   0.00011   0.00050   2.56916
   R29        2.10849   0.00036   0.00170   0.00269   0.00438   2.11287
   R30        2.91860  -0.00011  -0.00009  -0.00033  -0.00042   2.91818
   R31        2.07292   0.00001   0.00013   0.00011   0.00025   2.07317
   R32        2.07055   0.00002  -0.00003   0.00006   0.00001   2.07056
   R33        2.07307  -0.00005   0.00006  -0.00011  -0.00003   2.07304
   R34        2.84701  -0.00020   0.00007  -0.00045  -0.00035   2.84666
   R35        2.07906   0.00000   0.00005  -0.00002   0.00003   2.07909
   R36        2.07872   0.00010  -0.00010   0.00011   0.00001   2.07873
   R37        2.62288  -0.00055   0.00045  -0.00090  -0.00043   2.62245
   R38        2.65471   0.00007  -0.00035   0.00011  -0.00024   2.65447
   R39        2.65016  -0.00003  -0.00015   0.00021   0.00009   2.65025
   R40        2.03548   0.00002  -0.00020   0.00003  -0.00017   2.03531
   R41        2.59817  -0.00010   0.00023  -0.00038  -0.00015   2.59802
   R42        1.91290  -0.00001   0.00002  -0.00005  -0.00003   1.91287
   R43        2.52762   0.00050  -0.00076   0.00048  -0.00027   2.52734
   R44        2.03688   0.00000   0.00003   0.00016   0.00019   2.03707
   R45        3.95585  -0.00027  -0.00039  -0.00555  -0.00592   3.94993
   R46        2.91900   0.00008   0.00014   0.00033   0.00044   2.91944
   R47        2.07261  -0.00005   0.00002  -0.00011  -0.00008   2.07253
   R48        2.07245   0.00003   0.00006   0.00011   0.00016   2.07260
   R49        2.07038  -0.00002  -0.00005  -0.00006  -0.00008   2.07030
   R50        2.84240   0.00006   0.00014   0.00006   0.00017   2.84257
   R51        2.07927  -0.00007   0.00017  -0.00014   0.00003   2.07931
   R52        2.07873   0.00006  -0.00017   0.00013  -0.00004   2.07869
   R53        2.61759  -0.00022   0.00028  -0.00049  -0.00021   2.61739
   R54        2.65570  -0.00004  -0.00028  -0.00001  -0.00030   2.65540
   R55        2.64256   0.00023  -0.00051   0.00027  -0.00027   2.64229
   R56        2.03284  -0.00014  -0.00018  -0.00015  -0.00033   2.03251
   R57        2.60091  -0.00024   0.00013  -0.00051  -0.00039   2.60051
   R58        1.91295  -0.00001   0.00003  -0.00001   0.00002   1.91296
   R59        2.52525   0.00011   0.00029   0.00069   0.00098   2.52623
   R60        2.03573   0.00000  -0.00003   0.00008   0.00005   2.03578
   R61        3.78546   0.00021  -0.00419  -0.00129  -0.00550   3.77996
   R62        1.85353  -0.00013  -0.00025  -0.00089  -0.00114   1.85239
   R63        2.51800  -0.00066  -0.00152  -0.00656  -0.00809   2.50991
   R64        3.61583   0.00032  -0.00148  -0.00093  -0.00241   3.61342
   R65        2.38800   0.00026  -0.00065  -0.00051  -0.00122   2.38677
   R66        2.59216   0.00026   0.00234   0.00032   0.00265   2.59481
   R67        2.87224  -0.00011   0.00118  -0.00050   0.00068   2.87292
   R68        4.95846   0.00142   0.01714   0.05172   0.06881   5.02726
   R69        2.76269  -0.00001   0.00042  -0.00263  -0.00217   2.76052
   R70        1.91365   0.00006  -0.00002   0.00013   0.00011   1.91377
   R71        2.89668   0.00071  -0.00054   0.00226   0.00176   2.89844
   R72        2.07837  -0.00086   0.00165  -0.00113   0.00052   2.07889
   R73        2.07107  -0.00010   0.00012  -0.00003   0.00009   2.07115
   R74        2.41199  -0.00028   0.00012   0.00046   0.00061   2.41260
   R75        2.55664  -0.00019  -0.00039  -0.00147  -0.00185   2.55479
   R76        4.29506  -0.00020   0.00281  -0.00631  -0.00346   4.29160
   R77        1.91723   0.00002   0.00002   0.00019   0.00021   1.91744
   R78        2.78369   0.00034   0.00001   0.00194   0.00195   2.78563
   R79        2.07089  -0.00014   0.00004  -0.00061  -0.00057   2.07032
   R80        2.06198   0.00015  -0.00028   0.00024  -0.00004   2.06194
   R81        2.06998   0.00005  -0.00005  -0.00003  -0.00008   2.06990
   R82        2.07342  -0.00029   0.00038  -0.00056  -0.00019   2.07323
   R83        2.06736   0.00026   0.00000   0.00044   0.00044   2.06780
   R84        2.06983   0.00001  -0.00013   0.00021   0.00008   2.06991
    A1        1.92562  -0.00007   0.00087  -0.00016   0.00070   1.92632
    A2        1.93357  -0.00007   0.00010  -0.00022  -0.00012   1.93344
    A3        1.95058   0.00004  -0.00001   0.00059   0.00060   1.95118
    A4        1.88835   0.00006  -0.00023  -0.00001  -0.00026   1.88810
    A5        1.87713   0.00002  -0.00041  -0.00016  -0.00056   1.87656
    A6        1.88641   0.00002  -0.00036  -0.00007  -0.00042   1.88599
    A7        1.98243   0.00000  -0.00058   0.00039  -0.00025   1.98218
    A8        1.90581   0.00012  -0.00086   0.00043  -0.00039   1.90542
    A9        1.90949  -0.00013   0.00111  -0.00017   0.00094   1.91043
   A10        1.88311  -0.00004  -0.00045  -0.00032  -0.00075   1.88236
   A11        1.92161   0.00003   0.00085  -0.00028   0.00059   1.92220
   A12        1.85699   0.00001  -0.00008  -0.00008  -0.00017   1.85682
   A13        2.30758   0.00003  -0.00039  -0.00127  -0.00160   2.30598
   A14        2.14548  -0.00012   0.00055   0.00111   0.00159   2.14707
   A15        1.83002   0.00009  -0.00020   0.00016  -0.00003   1.82999
   A16        1.92120  -0.00028   0.00070  -0.00044   0.00023   1.92142
   A17        2.23953   0.00016  -0.00012   0.00081   0.00070   2.24024
   A18        2.12240   0.00012  -0.00058  -0.00035  -0.00091   2.12149
   A19        1.89315   0.00003  -0.00028   0.00013  -0.00015   1.89300
   A20        2.19224  -0.00001   0.00003   0.00004   0.00007   2.19231
   A21        2.19779  -0.00002   0.00025  -0.00017   0.00008   2.19788
   A22        1.92548  -0.00003   0.00024  -0.00071  -0.00046   1.92502
   A23        2.15853   0.00003  -0.00004   0.00022   0.00018   2.15871
   A24        2.19918   0.00000  -0.00021   0.00049   0.00028   2.19945
   A25        1.85491   0.00019  -0.00043   0.00088   0.00044   1.85535
   A26        2.22515  -0.00024   0.00017  -0.00136  -0.00106   2.22409
   A27        2.20277   0.00005   0.00024   0.00042   0.00052   2.20330
   A28        1.93933   0.00009  -0.00027   0.00052   0.00026   1.93959
   A29        1.93566  -0.00001   0.00029  -0.00025   0.00004   1.93570
   A30        1.93018   0.00009  -0.00050   0.00024  -0.00026   1.92992
   A31        1.89100  -0.00008   0.00038  -0.00038   0.00001   1.89101
   A32        1.88297  -0.00007   0.00019  -0.00009   0.00010   1.88307
   A33        1.88275  -0.00002  -0.00007  -0.00007  -0.00015   1.88259
   A34        1.97413  -0.00049   0.00123  -0.00060   0.00061   1.97474
   A35        1.91362   0.00017  -0.00030   0.00060   0.00032   1.91394
   A36        1.91253   0.00009  -0.00012  -0.00045  -0.00056   1.91197
   A37        1.89409   0.00018  -0.00050   0.00057   0.00007   1.89416
   A38        1.89319   0.00017  -0.00054  -0.00002  -0.00056   1.89263
   A39        1.87348  -0.00011   0.00017  -0.00007   0.00010   1.87358
   A40        1.93739  -0.00038   0.00155  -0.00080   0.00071   1.93810
   A41        1.93955   0.00008   0.00021  -0.00014   0.00008   1.93964
   A42        1.90357   0.00015  -0.00056   0.00060   0.00005   1.90362
   A43        1.90656   0.00007  -0.00037  -0.00064  -0.00101   1.90555
   A44        1.88742   0.00012  -0.00070   0.00096   0.00027   1.88769
   A45        1.88795  -0.00003  -0.00020   0.00008  -0.00012   1.88783
   A46        2.14361   0.00005  -0.00101   0.00024  -0.00072   2.14289
   A47        2.00885  -0.00001  -0.00023   0.00005  -0.00014   2.00872
   A48        2.13026  -0.00005   0.00080  -0.00020   0.00064   2.13090
   A49        1.91470  -0.00018   0.00144  -0.00036   0.00106   1.91576
   A50        1.93993   0.00008  -0.00021   0.00061   0.00040   1.94033
   A51        1.92397  -0.00011   0.00031  -0.00052  -0.00019   1.92377
   A52        1.94140  -0.00002   0.00026   0.00001   0.00025   1.94166
   A53        1.87768   0.00003   0.00016  -0.00008   0.00010   1.87777
   A54        1.89112  -0.00002  -0.00017  -0.00018  -0.00036   1.89075
   A55        1.88770   0.00005  -0.00036   0.00015  -0.00021   1.88749
   A56        1.97549  -0.00033   0.00012  -0.00083  -0.00064   1.97484
   A57        1.90305   0.00008   0.00037   0.00066   0.00100   1.90405
   A58        1.90608   0.00013  -0.00014   0.00018   0.00003   1.90611
   A59        1.90964   0.00014  -0.00019   0.00067   0.00046   1.91009
   A60        1.90946   0.00006  -0.00010  -0.00070  -0.00083   1.90863
   A61        1.85633  -0.00005  -0.00006   0.00009   0.00003   1.85637
   A62        2.31442  -0.00028   0.00027  -0.00014   0.00018   2.31461
   A63        2.14143   0.00012  -0.00030  -0.00030  -0.00064   2.14080
   A64        1.82706   0.00016   0.00000   0.00053   0.00052   1.82757
   A65        1.91288   0.00007   0.00001  -0.00082  -0.00083   1.91204
   A66        2.25176  -0.00010   0.00056   0.00031   0.00087   2.25263
   A67        2.11838   0.00003  -0.00056   0.00040  -0.00017   2.11821
   A68        1.90321   0.00001  -0.00034   0.00046   0.00012   1.90332
   A69        2.18888   0.00000  -0.00001  -0.00015  -0.00018   2.18870
   A70        2.19108  -0.00001   0.00038  -0.00033   0.00004   2.19112
   A71        1.91063  -0.00019   0.00051  -0.00114  -0.00063   1.91000
   A72        2.19847   0.00004  -0.00034   0.00014  -0.00023   2.19825
   A73        2.17398   0.00015  -0.00021   0.00100   0.00077   2.17475
   A74        1.87098  -0.00004  -0.00018   0.00104   0.00085   1.87183
   A75        2.22032   0.00025  -0.00057  -0.00327  -0.00380   2.21652
   A76        2.19166  -0.00021   0.00071   0.00218   0.00285   2.19451
   A77        1.94103  -0.00007   0.00043  -0.00036   0.00007   1.94110
   A78        1.94010   0.00005  -0.00032   0.00029  -0.00001   1.94009
   A79        1.92437   0.00002  -0.00009   0.00012   0.00003   1.92440
   A80        1.89225   0.00000  -0.00005  -0.00014  -0.00019   1.89206
   A81        1.87868   0.00002  -0.00006   0.00002  -0.00007   1.87861
   A82        1.88536  -0.00002   0.00009   0.00006   0.00015   1.88551
   A83        1.95069   0.00011   0.00010   0.00046   0.00052   1.95121
   A84        1.90820   0.00001   0.00007   0.00001   0.00007   1.90827
   A85        1.90799  -0.00007  -0.00035  -0.00007  -0.00038   1.90761
   A86        1.91665  -0.00009   0.00004  -0.00065  -0.00060   1.91605
   A87        1.92046   0.00002   0.00005   0.00023   0.00030   1.92076
   A88        1.85747   0.00001   0.00008   0.00000   0.00007   1.85754
   A89        2.28634   0.00010  -0.00002   0.00024   0.00021   2.28655
   A90        2.16790  -0.00004   0.00013   0.00000   0.00013   2.16804
   A91        1.82893  -0.00007  -0.00011  -0.00026  -0.00037   1.82856
   A92        1.91331   0.00009   0.00026   0.00015   0.00039   1.91370
   A93        2.25036  -0.00017   0.00033  -0.00073  -0.00039   2.24997
   A94        2.11951   0.00008  -0.00059   0.00057  -0.00001   2.11951
   A95        1.89948   0.00014  -0.00003   0.00075   0.00070   1.90018
   A96        2.19343  -0.00008  -0.00003  -0.00029  -0.00031   2.19312
   A97        2.19019  -0.00006   0.00004  -0.00043  -0.00038   2.18981
   A98        1.90939   0.00000   0.00007  -0.00063  -0.00056   1.90883
   A99        2.19657  -0.00004   0.00003   0.00038   0.00041   2.19698
   A100       2.17685   0.00004  -0.00015   0.00036   0.00022   2.17708
   A101       1.87360  -0.00017  -0.00020   0.00005  -0.00015   1.87345
   A102       2.20133   0.00003   0.00179   0.00289   0.00472   2.20605
   A103       2.20212   0.00014  -0.00120  -0.00303  -0.00426   2.19785
   A104       1.78472  -0.00017   0.00017   0.00559   0.00572   1.79044
   A105       1.99382   0.00010   0.00025  -0.00008   0.00011   1.99393
   A106       2.29644   0.00007   0.00259  -0.00131   0.00130   2.29774
   A107       2.12538   0.00033   0.00034   0.00021   0.00018   2.12556
   A108       2.12438   0.00011  -0.00215   0.00125  -0.00071   2.12367
   A109       2.03309  -0.00044   0.00176  -0.00139   0.00056   2.03366
   A110       2.21409  -0.00071  -0.00827  -0.02449  -0.03302   2.18107
   A111       2.13828  -0.00018   0.00137  -0.00090   0.00032   2.13860
   A112       2.07499   0.00001  -0.00035  -0.00029  -0.00038   2.07461
   A113       2.06991   0.00017  -0.00139   0.00119   0.00006   2.06997
   A114       1.99195  -0.00138  -0.00142  -0.00528  -0.00688   1.98507
   A115       1.90205  -0.00008   0.00375  -0.00092   0.00281   1.90486
   A116       1.90694   0.00031   0.00167   0.00047   0.00230   1.90923
   A117       1.80875   0.00100   0.00041   0.00632   0.00675   1.81551
   A118       1.94623   0.00033  -0.00288   0.00013  -0.00266   1.94358
   A119       1.90394  -0.00014  -0.00153  -0.00038  -0.00195   1.90199
   A120       2.10670   0.00063   0.00058   0.00067   0.00111   2.10781
   A121       2.02867   0.00020  -0.00130  -0.00014  -0.00134   2.02733
   A122       2.14560  -0.00082   0.00077  -0.00024   0.00063   2.14623
   A123       2.03809  -0.00009  -0.00344  -0.01184  -0.01497   2.02312
   A124       2.06460  -0.00007   0.00006  -0.00001   0.00009   2.06469
   A125       2.15895   0.00017   0.00057   0.00206   0.00267   2.16162
   A126       2.04525  -0.00009  -0.00026  -0.00144  -0.00166   2.04359
   A127       1.92881  -0.00031   0.00026  -0.00259  -0.00233   1.92648
   A128       1.88909   0.00006  -0.00065   0.00056  -0.00009   1.88900
   A129       1.90528   0.00061  -0.00257   0.00086  -0.00171   1.90357
   A130       1.91169  -0.00001   0.00025  -0.00076  -0.00052   1.91117
   A131       1.92511  -0.00020   0.00227   0.00150   0.00377   1.92888
   A132       1.90332  -0.00015   0.00040   0.00045   0.00083   1.90415
   A133       1.90380   0.00001   0.00220   0.00043   0.00263   1.90642
   A134       1.90772  -0.00028  -0.00028  -0.00300  -0.00328   1.90444
   A135       1.97751  -0.00008  -0.00063   0.00083   0.00020   1.97771
   A136       1.87619   0.00005  -0.00112  -0.00025  -0.00137   1.87483
   A137       1.88997   0.00021   0.00038   0.00162   0.00199   1.89196
   A138       1.90595   0.00010  -0.00059   0.00038  -0.00021   1.90575
   A139       1.78854   0.00012  -0.00146   0.00189   0.00062   1.78916
   A140       1.56970  -0.00011  -0.00177  -0.00153  -0.00312   1.56658
   A141       1.67359  -0.00036   0.00172  -0.00460  -0.00311   1.67048
   A142       3.00577   0.00010   0.00147   0.00670   0.00806   3.01384
   A143       1.62082   0.00036   0.00594   0.00985   0.01565   1.63647
   A144       1.64049   0.00006  -0.00112  -0.00002  -0.00106   1.63943
   A145       1.59894  -0.00001  -0.00108  -0.00080  -0.00189   1.59705
   A146       1.46026  -0.00020  -0.00124  -0.00958  -0.01062   1.44964
   A147       1.48047   0.00017   0.00101   0.00315   0.00450   1.48497
   A148       1.52334   0.00004  -0.00045   0.00028  -0.00022   1.52311
   A149       1.54705   0.00031  -0.00036   0.00402   0.00325   1.55030
   A150       1.49076  -0.00001   0.00234   0.00102   0.00345   1.49420
   A151       1.41654  -0.00027  -0.00339  -0.00219  -0.00581   1.41074
   A152       3.08516   0.00088   0.01051   0.01384   0.02434   3.10950
   A153       3.40936   0.00048   0.00448   0.01174   0.01627   3.42563
   A154       3.24329  -0.00047  -0.00005  -0.00614  -0.00624   3.23705
   A155       3.32879  -0.00016   0.01017  -0.01088  -0.00067   3.32813
   A156       3.11803  -0.00007   0.00212   0.00016   0.00226   3.12029
   A157       3.26455  -0.00004  -0.00242  -0.00199  -0.00435   3.26020
    D1        3.12294   0.00003  -0.00227   0.00188  -0.00039   3.12255
    D2        1.02046  -0.00001  -0.00070   0.00172   0.00101   1.02147
    D3       -1.00545  -0.00003  -0.00073   0.00167   0.00091  -1.00454
    D4        1.03223   0.00004  -0.00261   0.00213  -0.00045   1.03179
    D5       -1.07025   0.00001  -0.00104   0.00197   0.00095  -1.06930
    D6       -3.09616  -0.00001  -0.00107   0.00192   0.00085  -3.09530
    D7       -1.07258   0.00004  -0.00221   0.00196  -0.00024  -1.07281
    D8        3.10812   0.00000  -0.00064   0.00180   0.00116   3.10928
    D9        1.08222  -0.00002  -0.00068   0.00175   0.00106   1.08328
   D10       -1.98002  -0.00007   0.00406   0.00224   0.00628  -1.97374
   D11        1.14322  -0.00014   0.00046   0.00303   0.00346   1.14668
   D12        0.13523   0.00006   0.00228   0.00282   0.00509   0.14032
   D13       -3.02472  -0.00002  -0.00132   0.00360   0.00228  -3.02244
   D14        2.15501   0.00008   0.00238   0.00240   0.00478   2.15979
   D15       -1.00494   0.00000  -0.00121   0.00318   0.00197  -1.00297
   D16        3.12066   0.00008  -0.00131   0.00263   0.00132   3.12198
   D17       -0.00954  -0.00010  -0.00044   0.00028  -0.00017  -0.00972
   D18       -0.00499   0.00015   0.00181   0.00194   0.00375  -0.00124
   D19       -3.13520  -0.00004   0.00268  -0.00042   0.00225  -3.13295
   D20       -3.12683   0.00005   0.00215  -0.00041   0.00176  -3.12507
   D21        0.01560   0.00001  -0.00002  -0.00152  -0.00154   0.01406
   D22        0.00070  -0.00001  -0.00061   0.00018  -0.00042   0.00027
   D23       -3.14005  -0.00004  -0.00278  -0.00094  -0.00372   3.13941
   D24        0.00749  -0.00024  -0.00236  -0.00336  -0.00572   0.00177
   D25       -3.10649  -0.00014  -0.00153  -0.00097  -0.00252  -3.10901
   D26        3.13860  -0.00006  -0.00316  -0.00118  -0.00434   3.13426
   D27        0.02462   0.00004  -0.00232   0.00121  -0.00113   0.02348
   D28        0.00405  -0.00014  -0.00087  -0.00234  -0.00321   0.00084
   D29       -3.13484  -0.00002  -0.00132  -0.00049  -0.00181  -3.13666
   D30       -3.13839  -0.00011   0.00131  -0.00122   0.00010  -3.13829
   D31        0.00591   0.00002   0.00086   0.00063   0.00150   0.00741
   D32       -0.00698   0.00023   0.00195   0.00345   0.00541  -0.00157
   D33        3.10746   0.00012   0.00117   0.00107   0.00222   3.10968
   D34        3.13183   0.00010   0.00242   0.00155   0.00397   3.13580
   D35       -0.03692   0.00000   0.00163  -0.00084   0.00078  -0.03614
   D36        1.81368  -0.00016   0.00525  -0.01356  -0.00834   1.80534
   D37       -2.82757  -0.00012   0.00372  -0.01389  -0.01011  -2.83768
   D38        0.19106  -0.00008   0.00615  -0.01190  -0.00576   0.18530
   D39       -1.99668  -0.00022  -0.01111  -0.04242  -0.05360  -2.05028
   D40       -1.30435  -0.00009   0.00312  -0.01372  -0.01060  -1.31495
   D41       -1.29506  -0.00004   0.00623  -0.01072  -0.00452  -1.29958
   D42        0.34688   0.00000   0.00470  -0.01105  -0.00629   0.34059
   D43       -2.91767   0.00004   0.00713  -0.00906  -0.00194  -2.91961
   D44        1.17777  -0.00010  -0.01013  -0.03958  -0.04978   1.12799
   D45        1.87010   0.00003   0.00411  -0.01088  -0.00678   1.86332
   D46        1.08049  -0.00006  -0.00241  -0.00340  -0.00580   1.07469
   D47       -3.08615  -0.00003  -0.00243  -0.00265  -0.00507  -3.09123
   D48       -1.03412  -0.00001  -0.00246  -0.00264  -0.00510  -1.03922
   D49       -1.02398  -0.00001  -0.00290  -0.00310  -0.00602  -1.03000
   D50        1.09256   0.00002  -0.00293  -0.00235  -0.00529   1.08727
   D51       -3.13859   0.00005  -0.00296  -0.00235  -0.00531   3.13928
   D52       -3.11200  -0.00003  -0.00268  -0.00301  -0.00568  -3.11768
   D53       -0.99546   0.00000  -0.00270  -0.00226  -0.00495  -1.00041
   D54        1.05657   0.00002  -0.00273  -0.00226  -0.00498   1.05160
   D55       -1.08706   0.00013  -0.00652   0.01349   0.00698  -1.08008
   D56        1.03851   0.00001  -0.00578   0.01202   0.00625   1.04476
   D57        3.11831   0.00012  -0.00626   0.01242   0.00618   3.12448
   D58        3.06860   0.00010  -0.00660   0.01272   0.00612   3.07472
   D59       -1.08902  -0.00001  -0.00586   0.01125   0.00539  -1.08363
   D60        0.99078   0.00009  -0.00634   0.01165   0.00532   0.99610
   D61        1.03845   0.00004  -0.00624   0.01251   0.00627   1.04472
   D62       -3.11917  -0.00008  -0.00550   0.01104   0.00553  -3.11363
   D63       -1.03937   0.00003  -0.00598   0.01144   0.00547  -1.03391
   D64       -0.93901   0.00010   0.00524   0.00030   0.00554  -0.93346
   D65        2.17075  -0.00017  -0.00507   0.00369  -0.00139   2.16936
   D66       -3.08373   0.00021   0.00420   0.00144   0.00565  -3.07808
   D67        0.02602  -0.00007  -0.00611   0.00483  -0.00128   0.02474
   D68        1.14849   0.00014   0.00504   0.00116   0.00620   1.15469
   D69       -2.02494  -0.00014  -0.00527   0.00454  -0.00073  -2.02567
   D70       -3.00062   0.00018   0.00728   0.00806   0.01535  -2.98527
   D71        0.10941  -0.00009  -0.00299   0.01142   0.00844   0.11785
   D72       -0.04091  -0.00011  -0.01335  -0.00844  -0.02185  -0.06276
   D73        2.30763   0.00022  -0.00959   0.00652  -0.00298   2.30464
   D74       -1.05816  -0.00002   0.00114   0.00144   0.00260  -1.05556
   D75        1.07161  -0.00002   0.00124   0.00221   0.00347   1.07508
   D76        3.09329   0.00004   0.00129   0.00278   0.00408   3.09737
   D77       -3.13855  -0.00003   0.00088   0.00148   0.00236  -3.13619
   D78       -1.00878  -0.00003   0.00098   0.00225   0.00322  -1.00555
   D79        1.01291   0.00003   0.00103   0.00282   0.00383   1.01674
   D80        1.05076   0.00000   0.00096   0.00163   0.00259   1.05335
   D81       -3.10266   0.00000   0.00106   0.00240   0.00345  -3.09920
   D82       -1.08097   0.00006   0.00111   0.00297   0.00406  -1.07691
   D83        0.37342  -0.00009   0.00208   0.01720   0.01927   0.39269
   D84       -2.79747  -0.00002   0.00144   0.02148   0.02290  -2.77457
   D85       -1.75266  -0.00006   0.00166   0.01644   0.01810  -1.73456
   D86        1.35963   0.00001   0.00102   0.02072   0.02173   1.38136
   D87        2.50327  -0.00011   0.00191   0.01635   0.01827   2.52154
   D88       -0.66763  -0.00004   0.00126   0.02063   0.02190  -0.64573
   D89        3.12322  -0.00014   0.00147  -0.00403  -0.00258   3.12063
   D90        0.00159   0.00005   0.00140   0.00278   0.00418   0.00577
   D91        0.00712  -0.00020   0.00203  -0.00774  -0.00573   0.00139
   D92       -3.11451  -0.00002   0.00197  -0.00094   0.00103  -3.11348
   D93       -3.12528   0.00013  -0.00072   0.00389   0.00319  -3.12209
   D94        0.00914  -0.00005   0.00178  -0.00098   0.00081   0.00994
   D95       -0.00598   0.00018  -0.00120   0.00714   0.00596  -0.00003
   D96        3.12844   0.00000   0.00130   0.00227   0.00357   3.13200
   D97       -0.00574   0.00016  -0.00215   0.00560   0.00346  -0.00228
   D98       -3.12544   0.00023  -0.00030   0.00795   0.00764  -3.11781
   D99        3.11769  -0.00001  -0.00208  -0.00060  -0.00267   3.11502
   D100      -0.00202   0.00006  -0.00023   0.00175   0.00151  -0.00051
   D101       0.00266  -0.00009  -0.00009  -0.00397  -0.00407  -0.00141
   D102      -3.12450  -0.00019   0.00620  -0.00464   0.00154  -3.12296
   D103      -3.13175   0.00009  -0.00259   0.00091  -0.00168  -3.13342
   D104       0.02428   0.00000   0.00370   0.00023   0.00393   0.02821
   D105       0.00183  -0.00004   0.00135  -0.00094   0.00041   0.00223
   D106       3.12199  -0.00011  -0.00042  -0.00333  -0.00381   3.11818
   D107       3.12924   0.00005  -0.00484  -0.00029  -0.00512   3.12412
   D108      -0.03378  -0.00001  -0.00662  -0.00268  -0.00934  -0.04312
   D109      -0.03906   0.00008  -0.00491   0.00180  -0.00287  -0.04193
   D110      -1.62417   0.00017  -0.00275   0.00324   0.00052  -1.62365
   D111       1.64334  -0.00028  -0.00347  -0.00300  -0.00646   1.63687
   D112      -3.09608   0.00003  -0.00377   0.00083  -0.00329  -3.09937
   D113       3.12824   0.00017  -0.00275   0.00460   0.00209   3.13033
   D114       1.54312   0.00026  -0.00059   0.00603   0.00549   1.54861
   D115      -1.47255  -0.00019  -0.00132  -0.00021  -0.00150  -1.47405
   D116       0.07122   0.00011  -0.00161   0.00363   0.00167   0.07289
   D117      -1.06616  -0.00002   0.00142  -0.00083   0.00056  -1.06560
   D118       3.09126   0.00000   0.00125  -0.00031   0.00093   3.09219
   D119       1.06428   0.00003   0.00131  -0.00027   0.00102   1.06530
   D120       1.04406  -0.00004   0.00143  -0.00105   0.00037   1.04443
   D121      -1.08171  -0.00001   0.00126  -0.00054   0.00074  -1.08097
   D122      -3.10869   0.00001   0.00132  -0.00050   0.00083  -3.10787
   D123       3.13442  -0.00002   0.00127  -0.00070   0.00058   3.13500
   D124       1.00865   0.00001   0.00111  -0.00019   0.00095   1.00960
   D125      -1.01833   0.00003   0.00117  -0.00015   0.00104  -1.01729
   D126       0.20729  -0.00002   0.00015  -0.00208  -0.00189   0.20539
   D127      -2.92808   0.00006   0.00005   0.00249   0.00257  -2.92551
   D128       2.32818   0.00001   0.00034  -0.00221  -0.00187   2.32631
   D129      -0.80719   0.00009   0.00023   0.00236   0.00260  -0.80459
   D130      -1.91597  -0.00002   0.00049  -0.00246  -0.00197  -1.91794
   D131       1.23184   0.00006   0.00038   0.00211   0.00250   1.23435
   D132      -3.12549  -0.00010   0.00414  -0.00169   0.00249  -3.12300
   D133       0.01790  -0.00001   0.00286   0.00230   0.00518   0.02307
   D134       0.01078  -0.00016   0.00423  -0.00559  -0.00133   0.00945
   D135      -3.12902  -0.00008   0.00295  -0.00160   0.00136  -3.12766
   D136       3.12723   0.00001  -0.00255  -0.00046  -0.00303   3.12420
   D137      -0.00058  -0.00005  -0.00154  -0.00225  -0.00380  -0.00438
   D138      -0.00950   0.00007  -0.00263   0.00311   0.00045  -0.00904
   D139      -3.13732   0.00001  -0.00163   0.00131  -0.00032  -3.13763
   D140      -0.00822   0.00020  -0.00435   0.00612   0.00175  -0.00647
   D141       3.02003   0.00016  -0.00082   0.00503   0.00422   3.02425
   D142       3.13174   0.00012  -0.00318   0.00248  -0.00071   3.13103
   D143      -0.12320   0.00008   0.00035   0.00139   0.00177  -0.12143
   D144       0.00479   0.00005   0.00002   0.00059   0.00062   0.00541
   D145      -3.10849  -0.00014   0.00116  -0.00366  -0.00248  -3.11097
   D146       3.13263   0.00011  -0.00098   0.00238   0.00139   3.13403
   D147       0.01936  -0.00008   0.00016  -0.00187  -0.00171   0.01765
   D148       0.00201  -0.00015   0.00261  -0.00405  -0.00144   0.00058
   D149      -3.02617  -0.00010  -0.00125  -0.00345  -0.00464  -3.03081
   D150       3.11568   0.00003   0.00149   0.00015   0.00163   3.11731
   D151       0.08750   0.00008  -0.00237   0.00075  -0.00158   0.08592
   D152      -1.46074   0.00011  -0.00296   0.00223  -0.00088  -1.46162
   D153       0.32826   0.00023  -0.00454   0.00402  -0.00049   0.32777
   D154       1.78143   0.00003  -0.00560  -0.00537  -0.01073   1.77071
   D155      -3.08167  -0.00025  -0.00900  -0.00770  -0.01670  -3.09836
   D156       1.54673   0.00005   0.00139   0.00124   0.00246   1.54918
   D157      -2.94746   0.00016  -0.00019   0.00303   0.00284  -2.94462
   D158      -1.49429  -0.00004  -0.00125  -0.00636  -0.00739  -1.50168
   D159      -0.07420  -0.00032  -0.00465  -0.00869  -0.01336  -0.08757
   D160       1.83807   0.00006   0.00349   0.01582   0.01948   1.85754
   D161       0.04529  -0.00005   0.00499   0.01425   0.01922   0.06451
   D162      -1.41422   0.00015   0.00621   0.02369   0.02971  -1.38452
   D163      -2.83215   0.00044   0.00959   0.02620   0.03581  -2.79634
   D164      -0.52310   0.00014  -0.00123   0.00658   0.00553  -0.51757
   D165      -2.31587   0.00004   0.00027   0.00501   0.00527  -2.31060
   D166       2.50780   0.00023   0.00149   0.01445   0.01576   2.52356
   D167       1.08987   0.00053   0.00487   0.01696   0.02186   1.11174
   D168       0.88502   0.00032   0.01631   0.02468   0.04082   0.92584
   D169      -2.28547   0.00050   0.01486   0.02749   0.04221  -2.24327
   D170       0.04578   0.00049  -0.01768  -0.00529  -0.02309   0.02269
   D171      -3.09588   0.00021  -0.01865  -0.00584  -0.02455  -3.12043
   D172      -3.06835   0.00031  -0.01629  -0.00800  -0.02439  -3.09274
   D173       0.07318   0.00004  -0.01726  -0.00855  -0.02585   0.04733
   D174      -1.20314   0.00004   0.00146   0.01034   0.01180  -1.19134
   D175       0.84369  -0.00005   0.00121   0.00857   0.00979   0.85348
   D176       2.97349  -0.00018  -0.00016   0.00744   0.00727   2.98077
   D177       1.91100   0.00022   0.00008   0.01303   0.01312   1.92412
   D178      -2.32535   0.00013  -0.00017   0.01126   0.01110  -2.31425
   D179      -0.19555   0.00000  -0.00154   0.01013   0.00859  -0.18696
   D180       0.52736   0.00013   0.01042   0.00894   0.01945   0.54681
   D181       3.01403   0.00008  -0.00581  -0.01960  -0.02541   2.98862
   D182       1.36274   0.00002  -0.00470  -0.02016  -0.02483   1.33792
   D183      -1.66740   0.00003  -0.00679  -0.02060  -0.02742  -1.69481
   D184      -0.17392  -0.00002  -0.00438  -0.02016  -0.02438  -0.19830
   D185      -1.50988  -0.00046   0.00947  -0.00616   0.00332  -1.50656
   D186       0.50231  -0.00008   0.01151  -0.00202   0.00948   0.51179
   D187       2.58116  -0.00011   0.01287  -0.00275   0.01015   2.59131
   D188       1.63177  -0.00018   0.01041  -0.00561   0.00478   1.63655
   D189      -2.63923   0.00020   0.01246  -0.00147   0.01094  -2.62829
   D190      -0.56037   0.00016   0.01381  -0.00220   0.01160  -0.54876
   D191       0.73986   0.00009  -0.00690  -0.02712  -0.03411   0.70575
   D192      -2.47109   0.00009  -0.00501  -0.02249  -0.02754  -2.49864
   D193      -1.32630   0.00026  -0.01089  -0.02732  -0.03824  -1.36454
   D194       1.74593   0.00026  -0.00900  -0.02269  -0.03168   1.71425
   D195       2.91114  -0.00030  -0.00791  -0.03052  -0.03851   2.87263
   D196      -0.29981  -0.00030  -0.00602  -0.02588  -0.03195  -0.33176
   D197       1.05532   0.00029   0.01012   0.03429   0.04451   1.09983
   D198      -2.01213   0.00025   0.00823   0.02933   0.03756  -1.97456
   D199       0.02647  -0.00019   0.00362  -0.00513  -0.00155   0.02492
   D200      -2.92827  -0.00026   0.00027  -0.00885  -0.00862  -2.93689
   D201       3.09700  -0.00013   0.00550  -0.00034   0.00520   3.10219
   D202       0.14226  -0.00020   0.00215  -0.00406  -0.00187   0.14038
   D203       2.02319  -0.00019  -0.00466  -0.00727  -0.01201   2.01118
   D204      -2.69267  -0.00032  -0.00673  -0.00926  -0.01591  -2.70858
   D205       0.35318   0.00019  -0.00601  -0.00194  -0.00791   0.34527
   D206      -1.20598  -0.00015  -0.00553  -0.00603  -0.01111  -1.21710
   D207      -2.21175  -0.00002  -0.00485  -0.01712  -0.02197  -2.23371
   D208      -0.11837  -0.00018  -0.00479  -0.01924  -0.02404  -0.14241
   D209       1.95122   0.00003  -0.00617  -0.01789  -0.02406   1.92716
   D210       1.11479  -0.00009  -0.00820  -0.02093  -0.02913   1.08566
   D211      -3.07502  -0.00025  -0.00815  -0.02306  -0.03120  -3.10622
   D212      -1.00543  -0.00005  -0.00952  -0.02171  -0.03122  -1.03665
         Item               Value     Threshold  Converged?
 Maximum Force            0.001422     0.000450     NO 
 RMS     Force            0.000209     0.000300     YES
 Maximum Displacement     0.217250     0.001800     NO 
 RMS     Displacement     0.030927     0.001200     NO 
 Predicted change in Energy=-2.058715D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.195915    3.252245   -2.795242
      2          6           0        3.697906    1.830866   -3.166425
      3          6           0        2.356796    1.490749   -2.577478
      4          6           0        1.968999    0.566185   -1.618047
      5          7           0        1.172494    2.151088   -2.940164
      6          6           0        0.134413    1.618898   -2.207533
      7          7           0        0.586009    0.654802   -1.394237
      8          6           0        5.301481    1.294337    0.464625
      9          6           0        5.908824    0.271475    1.449242
     10          6           0        5.379794   -1.169614    1.234044
     11          6           0        3.878088   -1.239335    1.460182
     12          8           0        3.327631   -0.825612    2.513991
     13          8           0        3.160931   -1.739793    0.419229
     14          6           0       -0.261089    5.169319    2.450699
     15          6           0       -0.645832    4.096808    3.492978
     16          6           0       -0.893269    2.741294    2.884246
     17          6           0       -0.480793    2.155518    1.695739
     18          7           0       -1.649197    1.747748    3.528125
     19          6           0       -1.675019    0.621864    2.739566
     20          7           0       -0.974977    0.845088    1.622076
     21          6           0       -4.782099    3.572812   -1.238815
     22          6           0       -5.072417    2.261186   -2.001746
     23          6           0       -4.038106    1.207400   -1.714646
     24          6           0       -3.041368    1.149916   -0.754643
     25          7           0       -3.900199    0.015505   -2.446010
     26          6           0       -2.846349   -0.703722   -1.930401
     27          7           0       -2.311749   -0.033382   -0.904756
     28          1           0        5.183239    3.437473   -3.234419
     29          1           0        4.278890    3.363559   -1.708192
     30          1           0        3.517155    4.032187   -3.166643
     31          1           0        4.420390    1.091009   -2.805702
     32          1           0        3.667961    1.727285   -4.261485
     33          1           0        2.583801   -0.136721   -1.079234
     34          1           0        1.097561    2.893781   -3.623059
     35          1           0       -0.888761    1.945382   -2.296311
     36          1           0        4.212696    1.361310    0.585299
     37          1           0        5.517674    1.013290   -0.575979
     38          1           0        5.722099    2.293402    0.637958
     39          1           0        7.002466    0.261291    1.343840
     40          1           0        5.682218    0.574170    2.479232
     41          1           0        5.608654   -1.527617    0.224686
     42          1           0        5.866150   -1.841921    1.954466
     43          1           0        0.661023    4.896079    1.922850
     44          1           0       -0.087213    6.131971    2.944271
     45          1           0       -1.056668    5.305112    1.707712
     46          1           0        0.155127    4.020539    4.243381
     47          1           0       -1.546523    4.423770    4.033250
     48          1           0        0.140229    2.565044    0.916874
     49          1           0       -2.095200    1.843598    4.431751
     50          1           0       -2.191421   -0.297081    2.965165
     51          1           0       -4.793380    3.411820   -0.154020
     52          1           0       -3.804689    3.984944   -1.517620
     53          1           0       -5.545427    4.323612   -1.470914
     54          1           0       -5.103959    2.467455   -3.082101
     55          1           0       -6.071851    1.893747   -1.725862
     56          1           0       -2.806211    1.859740    0.018454
     57          1           0       -4.473646   -0.264299   -3.231893
     58          1           0       -2.484104   -1.647621   -2.302398
     59          8           0        0.841558   -1.292286    1.016300
     60          1           0        1.000001   -0.907672    1.903906
     61          1           0        2.068261   -1.601451    0.611695
     62          6           0       -2.743217   -3.169302    1.190957
     63          8           0       -2.263996   -2.059434    1.556713
     64          7           0       -1.943793   -4.184487    0.726454
     65          6           0       -0.489890   -4.066306    0.648094
     66          6           0        0.008166   -3.425024   -0.653138
     67          8           0       -0.604235   -2.429481   -1.166753
     68          7           0        1.155663   -3.925812   -1.163230
     69          1           0       -0.140887   -3.380162    1.433988
     70          1           0       -0.035659   -5.050985    0.807191
     71          1           0       -2.376667   -5.049803    0.427368
     72          1           0        1.601437   -4.697322   -0.677844
     73          6           0        1.917454   -3.287901   -2.252128
     74          1           0        2.115631   -4.009242   -3.052537
     75          1           0        1.323617   -2.461339   -2.645477
     76          1           0        2.856713   -2.894305   -1.848828
     77          6           0       -4.232532   -3.462636    1.275543
     78          1           0       -4.528937   -3.526449    2.329922
     79          1           0       -4.787315   -2.631872    0.829011
     80          1           0       -4.519515   -4.395636    0.778616
     81         29           0       -0.650172   -0.537354    0.088343
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0958437      0.0752774      0.0640871
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5189.0134768258 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34125 LenP2D=  124096.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.44D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999977   -0.004419   -0.000651    0.005076 Ang=  -0.77 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47761856     A.U. after   19 cycles
            NFock= 19  Conv=0.31D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7519,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34125 LenP2D=  124096.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000012305    0.000168819    0.000111003
      3        6           0.000028802   -0.000151503   -0.000361314
      4        6          -0.000171571    0.000316026    0.000665061
      5        7           0.000122878    0.000070911    0.000246767
      6        6          -0.000331741   -0.000062679   -0.000366196
      7        7           0.001024525   -0.000498264    0.000360467
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000077315   -0.000031786    0.000240048
     10        6          -0.000133340    0.000543471   -0.000209316
     11        6           0.000196384   -0.000300312   -0.000456400
     12        8           0.000292864    0.000071565    0.000062115
     13        8          -0.000620306   -0.000574149    0.000122390
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000015361    0.000011756   -0.000064308
     16        6          -0.000017577   -0.000079744   -0.000259167
     17        6           0.000061846    0.000138786    0.000700768
     18        7          -0.000135824    0.000155546   -0.000137163
     19        6           0.000896004    0.000033540    0.000498729
     20        7          -0.000277947   -0.000083687   -0.001002911
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000018938    0.000022912   -0.000002321
     23        6          -0.000013212   -0.000001248    0.000308845
     24        6           0.000018504   -0.000126379    0.000133078
     25        7          -0.000218043    0.000145041   -0.000224090
     26        6          -0.000054931   -0.000632043   -0.000162975
     27        7           0.000496647    0.000551588   -0.000584566
     28        1          -0.000043049    0.000095384   -0.000085007
     29        1           0.000024781    0.000048728   -0.000098940
     30        1           0.000028885    0.000079003   -0.000000540
     31        1          -0.000024522    0.000170304   -0.000045782
     32        1           0.000013414   -0.000159123    0.000079045
     33        1          -0.000139412    0.000174880   -0.000176668
     34        1           0.000012816    0.000026470   -0.000059184
     35        1          -0.000000263    0.000029833   -0.000029284
     36        1          -0.000023967   -0.000042845   -0.000029946
     37        1           0.000078838    0.000001409    0.000037455
     38        1          -0.000000919   -0.000119515   -0.000005185
     39        1           0.000021758   -0.000049186    0.000045791
     40        1          -0.000103487   -0.000026009   -0.000027125
     41        1          -0.000049497   -0.000017877   -0.000030731
     42        1           0.000043980   -0.000112681   -0.000070220
     43        1           0.000038012   -0.000049606    0.000039874
     44        1          -0.000033210   -0.000002023    0.000048592
     45        1           0.000006046    0.000070897    0.000042245
     46        1           0.000046303   -0.000048869   -0.000018264
     47        1           0.000061032   -0.000054933    0.000066860
     48        1          -0.000031731   -0.000107408   -0.000007199
     49        1          -0.000119774    0.000109077    0.000053489
     50        1          -0.000274760    0.000124515    0.000041550
     51        1           0.000018265    0.000037724   -0.000025855
     52        1           0.000016684   -0.000018654    0.000029904
     53        1          -0.000004894   -0.000006569   -0.000012889
     54        1           0.000028039    0.000066720    0.000063097
     55        1           0.000075326   -0.000012381    0.000026499
     56        1          -0.000088860   -0.000189567   -0.000115321
     57        1           0.000000695   -0.000008946   -0.000007089
     58        1           0.000176715    0.000073294    0.000097226
     59        8          -0.000534784    0.000564042   -0.001428722
     60        1          -0.000158362    0.000190196    0.000311752
     61        1           0.000479935   -0.000137821    0.001331924
     62        6          -0.000068056    0.001426852    0.000695901
     63        8           0.000693655   -0.000730187    0.000576136
     64        7           0.001124360   -0.000685121   -0.000512576
     65        6          -0.001844595    0.000063150    0.001996539
     66        6           0.000328578    0.000214566   -0.000617181
     67        8          -0.000174866   -0.000099468    0.001009497
     68        7           0.000293758   -0.000132252   -0.000549859
     69        1           0.001127376    0.000491943   -0.000850859
     70        1           0.000330659   -0.000019772    0.000112276
     71        1           0.000079062   -0.000341360   -0.000358737
     72        1          -0.000156487   -0.000083739    0.000102126
     73        6           0.000349318    0.000026420    0.000592208
     74        1          -0.000205755    0.000139239    0.000132328
     75        1           0.000097608   -0.000154501   -0.000146908
     76        1          -0.000211019    0.000000885   -0.000453937
     77        6           0.000018557    0.000755285    0.000184546
     78        1          -0.000254157   -0.000135265   -0.000217692
     79        1          -0.000019245   -0.000191033   -0.000154998
     80        1          -0.000068696   -0.000071274   -0.000043348
     81       29          -0.002023861   -0.000574104   -0.000971456
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002023861 RMS     0.000399558

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001379735 RMS     0.000211182
 Search for a local minimum.
 Step number  16 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14   15   16
 DE= -2.00D-04 DEPred=-2.06D-04 R= 9.74D-01
 TightC=F SS=  1.41D+00  RLast= 2.21D-01 DXNew= 3.4241D+00 6.6238D-01
 Trust test= 9.74D-01 RLast= 2.21D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00174   0.00217   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00233   0.00308   0.00389   0.00491   0.00538
     Eigenvalues ---    0.00617   0.00738   0.00760   0.00816   0.00820
     Eigenvalues ---    0.01007   0.01218   0.01269   0.01322   0.01382
     Eigenvalues ---    0.01393   0.01423   0.01570   0.01665   0.01690
     Eigenvalues ---    0.01796   0.01825   0.01828   0.01832   0.01892
     Eigenvalues ---    0.01921   0.01948   0.01989   0.02026   0.02081
     Eigenvalues ---    0.02133   0.02161   0.02259   0.02267   0.02293
     Eigenvalues ---    0.02346   0.02373   0.02451   0.02589   0.03233
     Eigenvalues ---    0.03295   0.03430   0.03518   0.03914   0.03977
     Eigenvalues ---    0.04193   0.04334   0.04403   0.04721   0.04794
     Eigenvalues ---    0.05120   0.05150   0.05367   0.05377   0.05383
     Eigenvalues ---    0.05385   0.05394   0.05425   0.05478   0.05501
     Eigenvalues ---    0.05517   0.05522   0.05528   0.05655   0.06069
     Eigenvalues ---    0.06612   0.06877   0.07432   0.07445   0.07664
     Eigenvalues ---    0.07780   0.08074   0.08335   0.08526   0.09146
     Eigenvalues ---    0.09248   0.09389   0.09462   0.09552   0.09668
     Eigenvalues ---    0.10129   0.10776   0.11724   0.12150   0.12420
     Eigenvalues ---    0.12614   0.12694   0.12864   0.13019   0.13306
     Eigenvalues ---    0.13597   0.13927   0.14391   0.15467   0.15851
     Eigenvalues ---    0.15946   0.15963   0.15984   0.15991   0.15994
     Eigenvalues ---    0.15997   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16006   0.16007   0.16011   0.16016   0.16044
     Eigenvalues ---    0.16089   0.16150   0.16481   0.16781   0.17320
     Eigenvalues ---    0.17890   0.18244   0.18712   0.20055   0.20824
     Eigenvalues ---    0.21620   0.21842   0.22161   0.22280   0.22475
     Eigenvalues ---    0.22809   0.22905   0.22989   0.23548   0.23652
     Eigenvalues ---    0.23718   0.24346   0.24735   0.24915   0.25106
     Eigenvalues ---    0.25348   0.25542   0.26034   0.26554   0.27247
     Eigenvalues ---    0.27534   0.28062   0.28095   0.28216   0.28467
     Eigenvalues ---    0.30019   0.30489   0.31243   0.31481   0.31556
     Eigenvalues ---    0.31758   0.33606   0.33654   0.33657   0.33662
     Eigenvalues ---    0.33669   0.33815   0.33838   0.33862   0.33902
     Eigenvalues ---    0.33911   0.33970   0.33979   0.33999   0.34032
     Eigenvalues ---    0.34047   0.34063   0.34085   0.34099   0.34120
     Eigenvalues ---    0.34163   0.34168   0.34172   0.34178   0.34188
     Eigenvalues ---    0.34221   0.34236   0.34246   0.34278   0.34616
     Eigenvalues ---    0.34779   0.35299   0.36064   0.36251   0.36306
     Eigenvalues ---    0.36330   0.36375   0.36391   0.36701   0.39263
     Eigenvalues ---    0.39519   0.40475   0.42383   0.42500   0.42856
     Eigenvalues ---    0.45145   0.45185   0.45398   0.45526   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45733   0.48031   0.48555
     Eigenvalues ---    0.49170   0.49476   0.51531   0.53704   0.54920
     Eigenvalues ---    0.54972   0.55321   0.55505   0.71879   0.78422
     Eigenvalues ---    0.795481000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-4.92914546D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.20103   -0.00669   -0.35505    0.05486    0.10585
 Iteration  1 RMS(Cart)=  0.02340323 RMS(Int)=  0.00013495
 Iteration  2 RMS(Cart)=  0.00026050 RMS(Int)=  0.00005611
 Iteration  3 RMS(Cart)=  0.00000022 RMS(Int)=  0.00005611
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00003   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00053   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166  -0.00018   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00002   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184  -0.00029   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00009   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00012   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00001   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00019   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00000   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00003   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00008   0.00000   0.00000   0.00000  -0.89220
    R1        2.93127   0.00025  -0.00013   0.00043   0.00031   2.93158
    R2        2.07181   0.00007  -0.00013   0.00015   0.00004   2.07185
    R3        2.07091  -0.00010   0.00013  -0.00014  -0.00001   2.07090
    R4        2.07609  -0.00005   0.00017  -0.00012   0.00002   2.07611
    R5        2.84158  -0.00002   0.00013   0.00009   0.00021   2.84179
    R6        2.06965   0.00015  -0.00003   0.00023   0.00020   2.06985
    R7        2.07937  -0.00006  -0.00009  -0.00005  -0.00014   2.07923
    R8        2.62237   0.00036  -0.00016   0.00057   0.00044   2.62281
    R9        2.65246  -0.00008   0.00019  -0.00036  -0.00019   2.65228
   R10        2.65276   0.00037  -0.00038   0.00056   0.00019   2.65295
   R11        2.03738   0.00015  -0.00002   0.00008   0.00006   2.03744
   R12        2.60315  -0.00031   0.00032  -0.00013   0.00015   2.60331
   R13        1.91185   0.00001   0.00000   0.00003   0.00003   1.91188
   R14        2.53172   0.00003  -0.00009   0.00010   0.00001   2.53172
   R15        2.03649  -0.00002   0.00005  -0.00007  -0.00002   2.03647
   R16        4.28740  -0.00044   0.00381   0.00536   0.00917   4.29656
   R17        2.91813  -0.00005  -0.00018   0.00009  -0.00010   2.91803
   R18        2.07397  -0.00002   0.00004  -0.00006  -0.00004   2.07393
   R19        2.07748  -0.00005  -0.00003  -0.00006  -0.00009   2.07739
   R20        2.07448   0.00009   0.00000   0.00010   0.00012   2.07460
   R21        2.92933   0.00002  -0.00009   0.00010  -0.00001   2.92932
   R22        2.07635  -0.00004  -0.00003  -0.00005  -0.00008   2.07627
   R23        2.07341  -0.00004   0.00005  -0.00003   0.00002   2.07344
   R24        2.87283   0.00018   0.00002   0.00028   0.00028   2.87311
   R25        2.06953   0.00003   0.00000   0.00010   0.00010   2.06963
   R26        2.07659  -0.00014   0.00009  -0.00029  -0.00020   2.07638
   R27        2.37887   0.00014   0.00034  -0.00001   0.00033   2.37919
   R28        2.56916  -0.00068  -0.00014  -0.00068  -0.00083   2.56833
   R29        2.11287   0.00023   0.00092   0.00279   0.00370   2.11657
   R30        2.91818   0.00007  -0.00019   0.00018   0.00000   2.91817
   R31        2.07317  -0.00007   0.00010  -0.00009   0.00001   2.07318
   R32        2.07056   0.00004  -0.00005   0.00013   0.00006   2.07062
   R33        2.07304  -0.00005   0.00003  -0.00011  -0.00006   2.07297
   R34        2.84666   0.00003   0.00008   0.00021   0.00032   2.84697
   R35        2.07909  -0.00006   0.00003  -0.00019  -0.00016   2.07893
   R36        2.07873   0.00010   0.00006   0.00015   0.00021   2.07894
   R37        2.62245  -0.00035  -0.00006  -0.00015  -0.00019   2.62225
   R38        2.65447   0.00012  -0.00019  -0.00018  -0.00037   2.65410
   R39        2.65025   0.00003   0.00024   0.00015   0.00041   2.65066
   R40        2.03531   0.00007  -0.00010   0.00012   0.00002   2.03533
   R41        2.59802  -0.00005  -0.00010  -0.00007  -0.00017   2.59784
   R42        1.91287   0.00000  -0.00001   0.00003   0.00001   1.91289
   R43        2.52734   0.00064  -0.00001   0.00036   0.00035   2.52769
   R44        2.03707  -0.00007   0.00005  -0.00025  -0.00020   2.03687
   R45        3.94993  -0.00027   0.00153  -0.00230  -0.00075   3.94917
   R46        2.91944  -0.00005   0.00009  -0.00022  -0.00016   2.91927
   R47        2.07253  -0.00001  -0.00005   0.00002  -0.00002   2.07251
   R48        2.07260  -0.00002   0.00009  -0.00004   0.00003   2.07264
   R49        2.07030   0.00000  -0.00003  -0.00002  -0.00002   2.07027
   R50        2.84257   0.00001  -0.00006   0.00011   0.00003   2.84260
   R51        2.07931  -0.00008   0.00001  -0.00011  -0.00010   2.07921
   R52        2.07869   0.00008   0.00000   0.00008   0.00008   2.07877
   R53        2.61739  -0.00005  -0.00015   0.00025   0.00009   2.61748
   R54        2.65540   0.00007  -0.00021   0.00000  -0.00022   2.65518
   R55        2.64229   0.00031  -0.00002   0.00015   0.00012   2.64240
   R56        2.03251   0.00002  -0.00037   0.00022  -0.00015   2.03236
   R57        2.60051  -0.00023  -0.00027  -0.00026  -0.00054   2.59997
   R58        1.91296   0.00001  -0.00001   0.00003   0.00002   1.91298
   R59        2.52623  -0.00002   0.00023   0.00026   0.00049   2.52672
   R60        2.03578  -0.00002   0.00009  -0.00018  -0.00008   2.03569
   R61        3.77996   0.00061  -0.00128   0.00238   0.00108   3.78104
   R62        1.85239   0.00030  -0.00043   0.00020  -0.00023   1.85216
   R63        2.50991  -0.00074  -0.00246  -0.00647  -0.00894   2.50098
   R64        3.61342   0.00040   0.00027   0.00072   0.00099   3.61441
   R65        2.38677   0.00080  -0.00076   0.00071  -0.00010   2.38667
   R66        2.59481  -0.00081   0.00129  -0.00006   0.00109   2.59590
   R67        2.87292  -0.00033   0.00036  -0.00043  -0.00007   2.87285
   R68        5.02726   0.00124   0.01631   0.04149   0.05785   5.08512
   R69        2.76052   0.00040   0.00070  -0.00072  -0.00011   2.76041
   R70        1.91377  -0.00004   0.00010  -0.00015  -0.00005   1.91372
   R71        2.89844   0.00067   0.00045   0.00146   0.00185   2.90029
   R72        2.07889  -0.00138   0.00034  -0.00245  -0.00211   2.07678
   R73        2.07115  -0.00011  -0.00011  -0.00003  -0.00014   2.07101
   R74        2.41260   0.00005  -0.00047   0.00070   0.00031   2.41291
   R75        2.55479  -0.00006  -0.00010  -0.00103  -0.00113   2.55365
   R76        4.29160  -0.00027   0.00379  -0.00612  -0.00222   4.28938
   R77        1.91744   0.00000   0.00005   0.00007   0.00012   1.91755
   R78        2.78563  -0.00011   0.00048   0.00003   0.00050   2.78614
   R79        2.07032  -0.00003  -0.00017  -0.00011  -0.00028   2.07003
   R80        2.06194   0.00020  -0.00003   0.00036   0.00033   2.06228
   R81        2.06990   0.00002   0.00005  -0.00003   0.00002   2.06992
   R82        2.07323  -0.00030  -0.00013  -0.00042  -0.00055   2.07268
   R83        2.06780   0.00020   0.00027   0.00036   0.00063   2.06843
   R84        2.06991  -0.00005  -0.00001  -0.00023  -0.00024   2.06967
    A1        1.92632  -0.00014   0.00020  -0.00033  -0.00015   1.92618
    A2        1.93344  -0.00005  -0.00013  -0.00009  -0.00022   1.93322
    A3        1.95118  -0.00004   0.00022  -0.00021   0.00002   1.95121
    A4        1.88810   0.00008  -0.00001   0.00015   0.00013   1.88823
    A5        1.87656   0.00010  -0.00017   0.00038   0.00022   1.87678
    A6        1.88599   0.00006  -0.00012   0.00013   0.00002   1.88602
    A7        1.98218   0.00001  -0.00010   0.00050   0.00035   1.98253
    A8        1.90542   0.00012  -0.00037   0.00079   0.00045   1.90586
    A9        1.91043  -0.00014   0.00051  -0.00102  -0.00051   1.90992
   A10        1.88236  -0.00001  -0.00040   0.00021  -0.00018   1.88219
   A11        1.92220   0.00001   0.00045  -0.00064  -0.00017   1.92203
   A12        1.85682   0.00003  -0.00012   0.00017   0.00005   1.85687
   A13        2.30598   0.00019  -0.00062   0.00001  -0.00056   2.30542
   A14        2.14707  -0.00024   0.00061  -0.00012   0.00043   2.14750
   A15        1.82999   0.00006  -0.00003   0.00011   0.00010   1.83009
   A16        1.92142  -0.00027   0.00002  -0.00005  -0.00005   1.92137
   A17        2.24024  -0.00002   0.00025  -0.00070  -0.00044   2.23980
   A18        2.12149   0.00029  -0.00028   0.00077   0.00051   2.12199
   A19        1.89300   0.00010  -0.00004  -0.00012  -0.00016   1.89284
   A20        2.19231  -0.00006   0.00000   0.00002   0.00002   2.19233
   A21        2.19788  -0.00005   0.00004   0.00010   0.00014   2.19802
   A22        1.92502   0.00011  -0.00028   0.00058   0.00031   1.92533
   A23        2.15871  -0.00005   0.00025  -0.00048  -0.00024   2.15847
   A24        2.19945  -0.00006   0.00004  -0.00010  -0.00007   2.19939
   A25        1.85535   0.00000   0.00030  -0.00051  -0.00020   1.85515
   A26        2.22409  -0.00026  -0.00177   0.00039  -0.00128   2.22281
   A27        2.20330   0.00026   0.00145   0.00004   0.00139   2.20469
   A28        1.93959   0.00004   0.00003   0.00017   0.00020   1.93980
   A29        1.93570   0.00000  -0.00001   0.00002   0.00001   1.93571
   A30        1.92992   0.00010   0.00002   0.00034   0.00036   1.93028
   A31        1.89101  -0.00006   0.00011  -0.00040  -0.00028   1.89073
   A32        1.88307  -0.00007  -0.00005  -0.00026  -0.00032   1.88275
   A33        1.88259  -0.00002  -0.00010   0.00011   0.00000   1.88259
   A34        1.97474  -0.00041  -0.00027  -0.00075  -0.00106   1.97368
   A35        1.91394   0.00009  -0.00010  -0.00051  -0.00059   1.91334
   A36        1.91197   0.00012   0.00003   0.00075   0.00079   1.91276
   A37        1.89416   0.00013  -0.00006  -0.00006  -0.00012   1.89404
   A38        1.89263   0.00019   0.00012   0.00105   0.00117   1.89381
   A39        1.87358  -0.00010   0.00032  -0.00046  -0.00015   1.87343
   A40        1.93810  -0.00023   0.00025  -0.00027  -0.00005   1.93805
   A41        1.93964  -0.00001  -0.00053  -0.00030  -0.00082   1.93882
   A42        1.90362   0.00009   0.00066   0.00015   0.00082   1.90444
   A43        1.90555   0.00012  -0.00067   0.00064  -0.00002   1.90553
   A44        1.88769   0.00006   0.00028  -0.00033  -0.00004   1.88765
   A45        1.88783  -0.00003   0.00002   0.00012   0.00013   1.88796
   A46        2.14289   0.00031   0.00000   0.00055   0.00055   2.14344
   A47        2.00872   0.00000   0.00005  -0.00021  -0.00017   2.00855
   A48        2.13090  -0.00030  -0.00013  -0.00048  -0.00061   2.13029
   A49        1.91576  -0.00007   0.00030   0.00002   0.00031   1.91607
   A50        1.94033   0.00006   0.00011   0.00033   0.00044   1.94077
   A51        1.92377  -0.00003  -0.00010   0.00003  -0.00007   1.92371
   A52        1.94166  -0.00009   0.00009  -0.00033  -0.00026   1.94140
   A53        1.87777  -0.00001   0.00021  -0.00012   0.00011   1.87788
   A54        1.89075   0.00002  -0.00003  -0.00012  -0.00016   1.89059
   A55        1.88749   0.00006  -0.00028   0.00021  -0.00006   1.88742
   A56        1.97484  -0.00007   0.00043   0.00035   0.00084   1.97568
   A57        1.90405  -0.00002   0.00067  -0.00051   0.00013   1.90418
   A58        1.90611   0.00003  -0.00063   0.00032  -0.00032   1.90579
   A59        1.91009   0.00004   0.00034  -0.00042  -0.00009   1.91000
   A60        1.90863   0.00004  -0.00063   0.00032  -0.00032   1.90831
   A61        1.85637  -0.00002  -0.00022  -0.00009  -0.00030   1.85606
   A62        2.31461  -0.00023   0.00042   0.00038   0.00084   2.31545
   A63        2.14080   0.00020  -0.00050  -0.00020  -0.00073   2.14007
   A64        1.82757   0.00003   0.00011  -0.00026  -0.00017   1.82741
   A65        1.91204   0.00020  -0.00005   0.00052   0.00046   1.91250
   A66        2.25263  -0.00018  -0.00003  -0.00040  -0.00042   2.25220
   A67        2.11821  -0.00002   0.00006  -0.00006   0.00000   2.11821
   A68        1.90332   0.00009  -0.00004   0.00016   0.00012   1.90344
   A69        2.18870  -0.00003  -0.00004  -0.00006  -0.00010   2.18860
   A70        2.19112  -0.00006   0.00008  -0.00008   0.00000   2.19112
   A71        1.91000  -0.00015   0.00014   0.00018   0.00032   1.91033
   A72        2.19825   0.00013  -0.00073  -0.00020  -0.00093   2.19731
   A73        2.17475   0.00002   0.00055   0.00012   0.00066   2.17541
   A74        1.87183  -0.00016  -0.00016  -0.00059  -0.00077   1.87107
   A75        2.21652   0.00042   0.00151  -0.00147   0.00004   2.21656
   A76        2.19451  -0.00026  -0.00139   0.00188   0.00046   2.19497
   A77        1.94110  -0.00008  -0.00008  -0.00016  -0.00024   1.94087
   A78        1.94009   0.00006   0.00003   0.00018   0.00023   1.94032
   A79        1.92440   0.00000   0.00003  -0.00003   0.00000   1.92440
   A80        1.89206   0.00001  -0.00011   0.00009  -0.00001   1.89205
   A81        1.87861   0.00003   0.00001   0.00002   0.00000   1.87862
   A82        1.88551  -0.00002   0.00012  -0.00010   0.00002   1.88553
   A83        1.95121   0.00010  -0.00013   0.00068   0.00050   1.95170
   A84        1.90827   0.00000   0.00036  -0.00009   0.00028   1.90855
   A85        1.90761  -0.00005  -0.00037  -0.00018  -0.00052   1.90709
   A86        1.91605  -0.00006  -0.00006  -0.00017  -0.00022   1.91583
   A87        1.92076  -0.00001   0.00010  -0.00005   0.00007   1.92083
   A88        1.85754   0.00000   0.00011  -0.00024  -0.00013   1.85741
   A89        2.28655   0.00018  -0.00013   0.00081   0.00067   2.28722
   A90        2.16804  -0.00019   0.00013  -0.00082  -0.00069   2.16735
   A91        1.82856   0.00002  -0.00001   0.00001   0.00001   1.82857
   A92        1.91370  -0.00005   0.00009   0.00011   0.00019   1.91389
   A93        2.24997  -0.00008  -0.00046  -0.00040  -0.00085   2.24911
   A94        2.11951   0.00013   0.00037   0.00029   0.00066   2.12017
   A95        1.90018   0.00001   0.00011  -0.00011  -0.00001   1.90017
   A96        2.19312  -0.00001  -0.00004   0.00000  -0.00004   2.19308
   A97        2.18981   0.00000  -0.00004   0.00011   0.00007   2.18988
   A98        1.90883   0.00014   0.00001   0.00039   0.00040   1.90923
   A99        2.19698  -0.00011  -0.00016  -0.00023  -0.00039   2.19659
   A100       2.17708  -0.00002   0.00019  -0.00012   0.00007   2.17715
   A101       1.87345  -0.00012  -0.00018  -0.00039  -0.00057   1.87288
   A102       2.20605  -0.00029   0.00161   0.00283   0.00446   2.21051
   A103       2.19785   0.00041  -0.00107  -0.00229  -0.00340   2.19445
   A104       1.79044  -0.00045  -0.00070   0.00102   0.00034   1.79078
   A105       1.99393   0.00019   0.00041   0.00025   0.00071   1.99464
   A106       2.29774   0.00031  -0.00005   0.00448   0.00447   2.30221
   A107       2.12556   0.00045   0.00019   0.00197   0.00228   2.12784
   A108       2.12367   0.00029  -0.00071   0.00003  -0.00076   2.12291
   A109       2.03366  -0.00074   0.00052  -0.00179  -0.00135   2.03230
   A110       2.18107  -0.00024  -0.00398  -0.00991  -0.01369   2.16738
   A111       2.13860   0.00001  -0.00038   0.00068   0.00046   2.13906
   A112       2.07461  -0.00010  -0.00009  -0.00072  -0.00080   2.07382
   A113       2.06997   0.00010   0.00028   0.00004   0.00033   2.07030
   A114       1.98507  -0.00058  -0.00406  -0.00106  -0.00492   1.98015
   A115       1.90486  -0.00019   0.00206  -0.00146   0.00063   1.90549
   A116       1.90923  -0.00016   0.00057  -0.00080  -0.00039   1.90885
   A117       1.81551   0.00056   0.00280   0.00343   0.00619   1.82169
   A118       1.94358   0.00035  -0.00102   0.00000  -0.00107   1.94251
   A119       1.90199   0.00005  -0.00008   0.00006   0.00000   1.90200
   A120       2.10781   0.00007   0.00142  -0.00099   0.00082   2.10863
   A121       2.02733   0.00043  -0.00033   0.00087   0.00030   2.02763
   A122       2.14623  -0.00050  -0.00046  -0.00003  -0.00074   2.14549
   A123       2.02312   0.00075  -0.00070  -0.00254  -0.00311   2.02001
   A124       2.06469   0.00000   0.00007   0.00034   0.00040   2.06510
   A125       2.16162   0.00003   0.00117   0.00002   0.00118   2.16280
   A126       2.04359  -0.00003  -0.00005  -0.00080  -0.00086   2.04273
   A127       1.92648  -0.00024  -0.00065  -0.00205  -0.00269   1.92379
   A128       1.88900   0.00007  -0.00007   0.00047   0.00040   1.88940
   A129       1.90357   0.00066   0.00011   0.00142   0.00153   1.90510
   A130       1.91117   0.00003  -0.00034   0.00050   0.00016   1.91133
   A131       1.92888  -0.00039   0.00063  -0.00088  -0.00025   1.92863
   A132       1.90415  -0.00011   0.00031   0.00059   0.00090   1.90505
   A133       1.90642  -0.00021   0.00174  -0.00160   0.00014   1.90656
   A134       1.90444  -0.00013  -0.00159   0.00033  -0.00126   1.90318
   A135       1.97771   0.00000  -0.00069   0.00053  -0.00016   1.97754
   A136       1.87483   0.00014  -0.00062   0.00016  -0.00046   1.87436
   A137       1.89196   0.00019   0.00114   0.00066   0.00180   1.89376
   A138       1.90575   0.00003   0.00005  -0.00011  -0.00006   1.90569
   A139       1.78916   0.00007  -0.00079   0.00193   0.00126   1.79042
   A140       1.56658   0.00003  -0.00302  -0.00101  -0.00386   1.56272
   A141       1.67048  -0.00023  -0.00095  -0.00033  -0.00147   1.66900
   A142       3.01384   0.00016   0.00126   0.00239   0.00343   3.01727
   A143       1.63647   0.00045   0.00663   0.00710   0.01350   1.64997
   A144       1.63943   0.00012  -0.00053   0.00171   0.00122   1.64066
   A145       1.59705   0.00003   0.00041  -0.00181  -0.00137   1.59569
   A146       1.44964  -0.00019  -0.00168  -0.00682  -0.00847   1.44117
   A147       1.48497   0.00006   0.00219  -0.00085   0.00146   1.48643
   A148       1.52311  -0.00013  -0.00153  -0.00094  -0.00234   1.52077
   A149       1.55030   0.00014   0.00213   0.00276   0.00476   1.55506
   A150       1.49420  -0.00002   0.00217   0.00058   0.00276   1.49697
   A151       1.41074  -0.00033  -0.00434  -0.00204  -0.00631   1.40442
   A152       3.10950  -0.00044   0.00131  -0.00736  -0.00602   3.10348
   A153       3.42563   0.00052   0.00584   0.00903   0.01476   3.44039
   A154       3.23705  -0.00020  -0.00396  -0.00134  -0.00533   3.23172
   A155       3.32813  -0.00032   0.00172   0.00698   0.00868   3.33681
   A156       3.12029   0.00000   0.00291  -0.00048   0.00236   3.12264
   A157       3.26020   0.00012  -0.00111  -0.00018  -0.00120   3.25900
    D1        3.12255   0.00005  -0.00084   0.00243   0.00159   3.12414
    D2        1.02147  -0.00002   0.00000   0.00127   0.00126   1.02273
    D3       -1.00454  -0.00004   0.00007   0.00118   0.00123  -1.00331
    D4        1.03179   0.00007  -0.00087   0.00251   0.00167   1.03346
    D5       -1.06930   0.00000  -0.00003   0.00135   0.00134  -1.06796
    D6       -3.09530  -0.00002   0.00004   0.00126   0.00131  -3.09400
    D7       -1.07281   0.00006  -0.00077   0.00255   0.00178  -1.07104
    D8        3.10928  -0.00001   0.00007   0.00139   0.00145   3.11073
    D9        1.08328  -0.00003   0.00013   0.00130   0.00142   1.08470
   D10       -1.97374  -0.00008   0.00474   0.00271   0.00743  -1.96631
   D11        1.14668  -0.00011   0.00288   0.00275   0.00561   1.15229
   D12        0.14032   0.00006   0.00392   0.00419   0.00810   0.14842
   D13       -3.02244   0.00003   0.00206   0.00423   0.00628  -3.01616
   D14        2.15979   0.00009   0.00380   0.00417   0.00797   2.16776
   D15       -1.00297   0.00006   0.00194   0.00422   0.00615  -0.99682
   D16        3.12198  -0.00007  -0.00153   0.00069  -0.00085   3.12113
   D17       -0.00972  -0.00009  -0.00127  -0.00244  -0.00371  -0.01343
   D18       -0.00124  -0.00004   0.00008   0.00065   0.00073  -0.00052
   D19       -3.13295  -0.00006   0.00034  -0.00248  -0.00214  -3.13508
   D20       -3.12507   0.00003   0.00123  -0.00085   0.00040  -3.12467
   D21        0.01406   0.00005   0.00018   0.00045   0.00065   0.01471
   D22        0.00027   0.00001  -0.00020  -0.00082  -0.00100  -0.00073
   D23        3.13941   0.00003  -0.00125   0.00049  -0.00076   3.13865
   D24        0.00177   0.00005   0.00007  -0.00025  -0.00017   0.00159
   D25       -3.10901   0.00008   0.00005   0.00273   0.00280  -3.10621
   D26        3.13426   0.00007  -0.00016   0.00263   0.00246   3.13671
   D27        0.02348   0.00010  -0.00018   0.00560   0.00543   0.02891
   D28        0.00084   0.00002   0.00025   0.00071   0.00095   0.00179
   D29       -3.13666   0.00000  -0.00116   0.00073  -0.00044  -3.13709
   D30       -3.13829   0.00000   0.00131  -0.00060   0.00071  -3.13758
   D31        0.00741  -0.00002  -0.00011  -0.00058  -0.00068   0.00672
   D32       -0.00157  -0.00004  -0.00019  -0.00029  -0.00048  -0.00205
   D33        3.10968  -0.00008  -0.00027  -0.00321  -0.00347   3.10620
   D34        3.13580  -0.00002   0.00126  -0.00031   0.00095   3.13675
   D35       -0.03614  -0.00006   0.00119  -0.00323  -0.00205  -0.03818
   D36        1.80534  -0.00011  -0.00207  -0.01019  -0.01229   1.79305
   D37       -2.83768   0.00002  -0.00329  -0.00864  -0.01188  -2.84956
   D38        0.18530  -0.00010  -0.00218  -0.00847  -0.01068   0.17462
   D39       -2.05028  -0.00016  -0.02021  -0.04761  -0.06791  -2.11820
   D40       -1.31495  -0.00011  -0.00498  -0.00970  -0.01464  -1.32959
   D41       -1.29958  -0.00008  -0.00205  -0.00664  -0.00871  -1.30828
   D42        0.34059   0.00006  -0.00327  -0.00509  -0.00830   0.33229
   D43       -2.91961  -0.00006  -0.00216  -0.00491  -0.00710  -2.92671
   D44        1.12799  -0.00012  -0.02019  -0.04406  -0.06433   1.06366
   D45        1.86332  -0.00007  -0.00496  -0.00615  -0.01106   1.85226
   D46        1.07469   0.00003  -0.00050   0.00290   0.00241   1.07710
   D47       -3.09123  -0.00002  -0.00083   0.00194   0.00112  -3.09011
   D48       -1.03922  -0.00002  -0.00048   0.00153   0.00106  -1.03816
   D49       -1.03000   0.00007  -0.00065   0.00328   0.00262  -1.02738
   D50        1.08727   0.00002  -0.00099   0.00233   0.00133   1.08860
   D51        3.13928   0.00002  -0.00064   0.00191   0.00127   3.14055
   D52       -3.11768   0.00003  -0.00053   0.00290   0.00238  -3.11530
   D53       -1.00041  -0.00002  -0.00086   0.00195   0.00109  -0.99933
   D54        1.05160  -0.00001  -0.00051   0.00153   0.00103   1.05263
   D55       -1.08008  -0.00003  -0.00141  -0.00826  -0.00965  -1.08973
   D56        1.04476  -0.00004  -0.00245  -0.00783  -0.01028   1.03448
   D57        3.12448  -0.00002  -0.00233  -0.00778  -0.01009   3.11439
   D58        3.07472   0.00003  -0.00106  -0.00706  -0.00811   3.06661
   D59       -1.08363   0.00002  -0.00210  -0.00664  -0.00874  -1.09237
   D60        0.99610   0.00005  -0.00198  -0.00658  -0.00856   0.98754
   D61        1.04472  -0.00002  -0.00147  -0.00705  -0.00851   1.03621
   D62       -3.11363  -0.00003  -0.00250  -0.00663  -0.00914  -3.12277
   D63       -1.03391  -0.00001  -0.00238  -0.00657  -0.00895  -1.04286
   D64       -0.93346  -0.00016  -0.00409  -0.00733  -0.01143  -0.94489
   D65        2.16936   0.00005  -0.00608  -0.01148  -0.01757   2.15179
   D66       -3.07808  -0.00009  -0.00314  -0.00721  -0.01035  -3.08843
   D67        0.02474   0.00013  -0.00513  -0.01136  -0.01649   0.00825
   D68        1.15469  -0.00015  -0.00296  -0.00752  -0.01047   1.14422
   D69       -2.02567   0.00006  -0.00495  -0.01166  -0.01662  -2.04229
   D70       -2.98527  -0.00042   0.00170  -0.00619  -0.00448  -2.98975
   D71        0.11785  -0.00019  -0.00027  -0.01028  -0.01055   0.10730
   D72       -0.06276   0.00024   0.00763  -0.00495   0.00272  -0.06004
   D73        2.30464   0.00019   0.00746  -0.00249   0.00494   2.30958
   D74       -1.05556   0.00001   0.00051   0.00113   0.00165  -1.05390
   D75        1.07508   0.00000   0.00172   0.00046   0.00220   1.07728
   D76        3.09737  -0.00001   0.00148   0.00025   0.00173   3.09910
   D77       -3.13619   0.00001   0.00024   0.00104   0.00128  -3.13491
   D78       -1.00555   0.00000   0.00145   0.00038   0.00183  -1.00373
   D79        1.01674  -0.00001   0.00121   0.00016   0.00136   1.01810
   D80        1.05335   0.00001   0.00061   0.00098   0.00158   1.05492
   D81       -3.09920   0.00001   0.00182   0.00031   0.00212  -3.09708
   D82       -1.07691  -0.00001   0.00158   0.00009   0.00165  -1.07526
   D83        0.39269  -0.00002  -0.00356   0.00589   0.00233   0.39502
   D84       -2.77457  -0.00008  -0.00132   0.00085  -0.00049  -2.77506
   D85       -1.73456   0.00002  -0.00495   0.00661   0.00166  -1.73291
   D86        1.38136  -0.00003  -0.00272   0.00157  -0.00116   1.38020
   D87        2.52154  -0.00001  -0.00453   0.00678   0.00225   2.52379
   D88       -0.64573  -0.00006  -0.00229   0.00173  -0.00056  -0.64629
   D89        3.12063   0.00005   0.00231   0.00174   0.00404   3.12468
   D90        0.00577   0.00000   0.00349  -0.00101   0.00249   0.00825
   D91        0.00139   0.00010   0.00038   0.00614   0.00650   0.00789
   D92       -3.11348   0.00004   0.00156   0.00339   0.00495  -3.10853
   D93       -3.12209  -0.00008  -0.00176  -0.00307  -0.00481  -3.12689
   D94        0.00994  -0.00009  -0.00172  -0.00116  -0.00288   0.00706
   D95       -0.00003  -0.00013  -0.00004  -0.00690  -0.00693  -0.00696
   D96        3.13200  -0.00014  -0.00001  -0.00500  -0.00500   3.12700
   D97       -0.00228  -0.00003  -0.00058  -0.00318  -0.00375  -0.00603
   D98       -3.11781   0.00005   0.00118   0.00442   0.00562  -3.11219
   D99        3.11502   0.00002  -0.00166  -0.00069  -0.00235   3.11267
   D100      -0.00051   0.00009   0.00010   0.00692   0.00702   0.00651
   D101      -0.00141   0.00011  -0.00032   0.00523   0.00490   0.00349
   D102      -3.12296  -0.00011   0.00268  -0.00048   0.00218  -3.12078
   D103      -3.13342   0.00013  -0.00036   0.00332   0.00297  -3.13045
   D104       0.02821  -0.00010   0.00264  -0.00239   0.00025   0.02846
   D105       0.00223  -0.00005   0.00055  -0.00128  -0.00074   0.00150
   D106       3.11818  -0.00011  -0.00113  -0.00883  -0.00997   3.10821
   D107       3.12412   0.00017  -0.00241   0.00433   0.00192   3.12604
   D108      -0.04312   0.00011  -0.00408  -0.00322  -0.00731  -0.05043
   D109      -0.04193   0.00012  -0.00064   0.00686   0.00638  -0.03555
   D110      -1.62365   0.00005   0.00263   0.00738   0.00998  -1.61367
   D111       1.63687  -0.00011  -0.00156   0.00621   0.00462   1.64149
   D112      -3.09937   0.00002   0.00050   0.00901   0.00936  -3.09001
   D113       3.13033   0.00020   0.00140   0.01586   0.01743  -3.13543
   D114       1.54861   0.00014   0.00467   0.01638   0.02103   1.56964
   D115      -1.47405  -0.00002   0.00048   0.01521   0.01567  -1.45838
   D116       0.07289   0.00011   0.00254   0.01801   0.02041   0.09330
   D117      -1.06560  -0.00002   0.00069  -0.00066   0.00000  -1.06560
   D118       3.09219  -0.00001   0.00060  -0.00083  -0.00024   3.09195
   D119       1.06530   0.00001   0.00047  -0.00040   0.00006   1.06535
   D120       1.04443  -0.00002   0.00052  -0.00053  -0.00002   1.04441
   D121      -1.08097  -0.00001   0.00043  -0.00070  -0.00026  -1.08123
   D122      -3.10787   0.00001   0.00030  -0.00027   0.00004  -3.10783
   D123       3.13500  -0.00001   0.00071  -0.00056   0.00015   3.13515
   D124       1.00960   0.00000   0.00062  -0.00073  -0.00009   1.00951
   D125      -1.01729   0.00002   0.00049  -0.00030   0.00021  -1.01709
   D126       0.20539   0.00000  -0.00018   0.00099   0.00083   0.20622
   D127      -2.92551   0.00002   0.00123   0.00068   0.00193  -2.92357
   D128       2.32631   0.00003   0.00015   0.00121   0.00136   2.32767
   D129      -0.80459   0.00005   0.00156   0.00090   0.00246  -0.80213
   D130      -1.91794  -0.00001   0.00031   0.00079   0.00111  -1.91683
   D131       1.23435   0.00002   0.00172   0.00049   0.00221   1.23656
   D132      -3.12300  -0.00010   0.00079  -0.00146  -0.00065  -3.12365
   D133       0.02307  -0.00008   0.00150  -0.00101   0.00050   0.02357
   D134       0.00945  -0.00013  -0.00041  -0.00121  -0.00160   0.00785
   D135      -3.12766  -0.00010   0.00030  -0.00076  -0.00045  -3.12811
   D136       3.12420   0.00007  -0.00021   0.00100   0.00077   3.12497
   D137      -0.00438   0.00000  -0.00218   0.00057  -0.00161  -0.00599
   D138      -0.00904   0.00009   0.00089   0.00075   0.00162  -0.00742
   D139      -3.13763   0.00001  -0.00108   0.00033  -0.00075  -3.13839
   D140      -0.00647   0.00012  -0.00022   0.00124   0.00100  -0.00547
   D141       3.02425   0.00011   0.00301   0.00247   0.00550   3.02975
   D142       3.13103   0.00009  -0.00087   0.00083  -0.00005   3.13098
   D143      -0.12143   0.00008   0.00236   0.00206   0.00444  -0.11699
   D144       0.00541  -0.00002  -0.00107  -0.00001  -0.00107   0.00434
   D145      -3.11097  -0.00013  -0.00295  -0.00191  -0.00483  -3.11581
   D146       3.13403   0.00005   0.00089   0.00041   0.00130   3.13533
   D147       0.01765  -0.00006  -0.00099  -0.00148  -0.00246   0.01519
   D148       0.00058  -0.00006   0.00079  -0.00074   0.00005   0.00063
   D149      -3.03081   0.00001  -0.00269  -0.00238  -0.00502  -3.03584
   D150       3.11731   0.00005   0.00264   0.00113   0.00376   3.12107
   D151       0.08592   0.00011  -0.00084  -0.00051  -0.00132   0.08460
   D152      -1.46162   0.00015  -0.00282   0.00108  -0.00186  -1.46347
   D153       0.32777   0.00023  -0.00384   0.00297  -0.00085   0.32692
   D154       1.77071   0.00002  -0.00530  -0.00413  -0.00937   1.76133
   D155      -3.09836  -0.00030  -0.00961  -0.00608  -0.01558  -3.11395
   D156       1.54918   0.00010   0.00112   0.00274   0.00374   1.55292
   D157      -2.94462   0.00017   0.00011   0.00463   0.00474  -2.93987
   D158      -1.50168  -0.00003  -0.00136  -0.00247  -0.00378  -1.50546
   D159      -0.08757  -0.00035  -0.00566  -0.00442  -0.00999  -0.09755
   D160       1.85754   0.00001   0.00013   0.01313   0.01339   1.87093
   D161       0.06451  -0.00005   0.00093   0.01140   0.01234   0.07685
   D162      -1.38452   0.00014   0.00255   0.01810   0.02065  -1.36387
   D163      -2.79634   0.00048   0.00711   0.02036   0.02735  -2.76899
   D164      -0.51757   0.00014   0.00068   0.00355   0.00434  -0.51323
   D165      -2.31060   0.00008   0.00148   0.00182   0.00329  -2.30731
   D166       2.52356   0.00027   0.00310   0.00852   0.01160   2.53515
   D167       1.11174   0.00061   0.00766   0.01078   0.01829   1.13003
   D168       0.92584  -0.00015   0.00760  -0.00367   0.00409   0.92992
   D169      -2.24327   0.00014   0.00758   0.00563   0.01338  -2.22988
   D170       0.02269   0.00067  -0.00592   0.00434  -0.00147   0.02122
   D171      -3.12043   0.00056  -0.01346   0.01025  -0.00314  -3.12357
   D172      -3.09274   0.00038  -0.00589  -0.00453  -0.01031  -3.10305
   D173       0.04733   0.00028  -0.01342   0.00138  -0.01199   0.03534
   D174      -1.19134  -0.00007   0.00268   0.00498   0.00767  -1.18367
   D175       0.85348  -0.00010   0.00201   0.00446   0.00647   0.85995
   D176       2.98077  -0.00016   0.00046   0.00492   0.00538   2.98615
   D177       1.92412   0.00022   0.00266   0.01388   0.01653   1.94066
   D178      -2.31425   0.00019   0.00199   0.01335   0.01534  -2.29891
   D179      -0.18696   0.00013   0.00043   0.01382   0.01425  -0.17271
   D180       0.54681   0.00002   0.01332   0.04003   0.05338   0.60019
   D181       2.98862  -0.00003  -0.00462   0.00333  -0.00133   2.98729
   D182       1.33792  -0.00017  -0.00399   0.00084  -0.00319   1.33473
   D183      -1.69481  -0.00001  -0.00438   0.00134  -0.00313  -1.69794
   D184      -0.19830  -0.00005  -0.00248   0.00150  -0.00107  -0.19937
   D185      -1.50656  -0.00021   0.00223  -0.00700  -0.00480  -1.51136
   D186       0.51179   0.00002   0.00467  -0.00432   0.00037   0.51216
   D187       2.59131  -0.00012   0.00613  -0.00560   0.00053   2.59184
   D188       1.63655  -0.00010   0.00976  -0.01290  -0.00313   1.63342
   D189      -2.62829   0.00013   0.01220  -0.01021   0.00205  -2.62624
   D190      -0.54876  -0.00001   0.01365  -0.01149   0.00220  -0.54656
   D191       0.70575   0.00019  -0.00161  -0.00574  -0.00721   0.69854
   D192      -2.49864   0.00023   0.00810  -0.00849  -0.00030  -2.49894
   D193      -1.36454   0.00037  -0.00377  -0.00560  -0.00933  -1.37387
   D194       1.71425   0.00041   0.00593  -0.00835  -0.00241   1.71184
   D195       2.87263  -0.00018  -0.00482  -0.00762  -0.01234   2.86029
   D196      -0.33176  -0.00014   0.00488  -0.01037  -0.00543  -0.33719
   D197       1.09983   0.00006   0.00518   0.01290   0.01818   1.11802
   D198      -1.97456  -0.00002  -0.00517   0.01582   0.01075  -1.96382
   D199       0.02492  -0.00029  -0.00541  -0.00355  -0.00894   0.01598
   D200      -2.93689  -0.00031  -0.01328  -0.00052  -0.01378  -2.95067
   D201       3.10219  -0.00022   0.00461  -0.00640  -0.00181   3.10039
   D202       0.14038  -0.00025  -0.00326  -0.00337  -0.00665   0.13374
   D203       2.01118  -0.00006  -0.00146  -0.00300  -0.00474   2.00644
   D204      -2.70858  -0.00006  -0.00485  -0.00441  -0.00946  -2.71804
   D205       0.34527   0.00021  -0.00009  -0.00219  -0.00252   0.34275
   D206      -1.21710   0.00004  -0.00226  -0.00505  -0.00737  -1.22447
   D207      -2.23371  -0.00009  -0.00494  -0.01485  -0.01980  -2.25351
   D208      -0.14241  -0.00015  -0.00579  -0.01516  -0.02095  -0.16336
   D209       1.92716   0.00013  -0.00538  -0.01339  -0.01877   1.90839
   D210       1.08566  -0.00011  -0.01275  -0.01196  -0.02470   1.06096
   D211      -3.10622  -0.00017  -0.01359  -0.01227  -0.02585  -3.13207
   D212      -1.03665   0.00010  -0.01318  -0.01049  -0.02367  -1.06032
         Item               Value     Threshold  Converged?
 Maximum Force            0.001380     0.000450     NO 
 RMS     Force            0.000211     0.000300     YES
 Maximum Displacement     0.114888     0.001800     NO 
 RMS     Displacement     0.023440     0.001200     NO 
 Predicted change in Energy=-1.093347D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.229261    3.230148   -2.786725
      2          6           0        3.717422    1.816939   -3.170755
      3          6           0        2.372897    1.484121   -2.585155
      4          6           0        1.977898    0.559317   -1.628564
      5          7           0        1.193737    2.154158   -2.946421
      6          6           0        0.151260    1.626305   -2.216748
      7          7           0        0.595223    0.656678   -1.405823
      8          6           0        5.317623    1.235639    0.456701
      9          6           0        5.904829    0.212634    1.453227
     10          6           0        5.371068   -1.225902    1.232731
     11          6           0        3.867506   -1.289439    1.449155
     12          8           0        3.312555   -0.885819    2.504730
     13          8           0        3.153340   -1.765298    0.395263
     14          6           0       -0.198535    5.157319    2.480208
     15          6           0       -0.566909    4.076142    3.519442
     16          6           0       -0.830588    2.726626    2.903827
     17          6           0       -0.441649    2.148105    1.704004
     18          7           0       -1.576897    1.730498    3.554470
     19          6           0       -1.627622    0.613338    2.754949
     20          7           0       -0.947406    0.842106    1.626172
     21          6           0       -4.742370    3.638999   -1.214267
     22          6           0       -5.049756    2.332386   -1.978940
     23          6           0       -4.024545    1.267317   -1.700905
     24          6           0       -3.023166    1.195680   -0.746631
     25          7           0       -3.902294    0.077631   -2.438404
     26          6           0       -2.854268   -0.655019   -1.930649
     27          7           0       -2.307110    0.005075   -0.904644
     28          1           0        5.217714    3.410165   -3.225577
     29          1           0        4.314699    3.330066   -1.698766
     30          1           0        3.557258    4.019926   -3.149568
     31          1           0        4.432562    1.066451   -2.817115
     32          1           0        3.686462    1.724173   -4.266680
     33          1           0        2.587458   -0.150755   -1.093135
     34          1           0        1.124690    2.899879   -3.626652
     35          1           0       -0.869398    1.960663   -2.305047
     36          1           0        4.227772    1.310248    0.562120
     37          1           0        5.545914    0.949186   -0.579788
     38          1           0        5.742127    2.232818    0.631800
     39          1           0        6.999718    0.196271    1.363111
     40          1           0        5.665700    0.519401    2.479186
     41          1           0        5.604754   -1.582573    0.223949
     42          1           0        5.849737   -1.901916    1.954664
     43          1           0        0.711506    4.885862    1.930916
     44          1           0       -0.010879    6.114370    2.979657
     45          1           0       -1.008423    5.303570    1.754925
     46          1           0        0.247535    3.990551    4.254034
     47          1           0       -1.456232    4.401038    4.079649
     48          1           0        0.169372    2.560361    0.918682
     49          1           0       -2.002471    1.819700    4.468576
     50          1           0       -2.145754   -0.303935    2.982868
     51          1           0       -4.749177    3.474971   -0.129897
     52          1           0       -3.762575    4.042511   -1.497342
     53          1           0       -5.499699    4.397766   -1.439959
     54          1           0       -5.085660    2.541591   -3.058540
     55          1           0       -6.051289    1.974440   -1.698056
     56          1           0       -2.777343    1.900262    0.027831
     57          1           0       -4.483143   -0.193178   -3.222012
     58          1           0       -2.506548   -1.602880   -2.306285
     59          8           0        0.839714   -1.309608    0.993020
     60          1           0        1.001898   -0.941032    1.886599
     61          1           0        2.058345   -1.627226    0.586078
     62          6           0       -2.796835   -3.139990    1.194404
     63          8           0       -2.300771   -2.042384    1.574247
     64          7           0       -2.014952   -4.164427    0.718784
     65          6           0       -0.559207   -4.071629    0.641522
     66          6           0       -0.056152   -3.430244   -0.658891
     67          8           0       -0.658967   -2.426992   -1.169251
     68          7           0        1.080941   -3.945212   -1.176516
     69          1           0       -0.197630   -3.401481    1.433946
     70          1           0       -0.123245   -5.066176    0.789433
     71          1           0       -2.463506   -5.018932    0.411904
     72          1           0        1.521534   -4.721197   -0.693409
     73          6           0        1.840083   -3.322423   -2.276323
     74          1           0        2.039423   -4.058160   -3.063018
     75          1           0        1.242631   -2.505381   -2.684308
     76          1           0        2.778811   -2.918892   -1.881660
     77          6           0       -4.292285   -3.404965    1.261937
     78          1           0       -4.601811   -3.463729    2.312529
     79          1           0       -4.825088   -2.562101    0.810518
     80          1           0       -4.591421   -4.330818    0.759123
     81         29           0       -0.649923   -0.531691    0.079723
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0955984      0.0751921      0.0640707
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5185.4335439694 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34117 LenP2D=  124014.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.44D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999975   -0.002476   -0.001443    0.006499 Ang=  -0.81 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7519 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47776344     A.U. after   18 cycles
            NFock= 18  Conv=0.29D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34117 LenP2D=  124014.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000053178    0.000167283    0.000097099
      3        6          -0.000096829   -0.000034418   -0.000141908
      4        6          -0.000195985    0.000280359    0.000399907
      5        7           0.000196222    0.000170702    0.000256015
      6        6          -0.000259600   -0.000255073   -0.000281272
      7        7           0.001022082   -0.000204971    0.000362366
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000010944   -0.000070369    0.000053985
     10        6          -0.000009412    0.000813093   -0.000077511
     11        6           0.000187060   -0.001087398   -0.000978630
     12        8           0.000185713    0.000351622    0.000407565
     13        8          -0.000407863    0.000205995   -0.000146972
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000072686    0.000082660   -0.000020765
     16        6          -0.000583121    0.000251907   -0.000018035
     17        6           0.000325664   -0.000262814    0.000259102
     18        7           0.000403963   -0.000135819   -0.000421632
     19        6           0.000649697    0.000357047    0.000742175
     20        7          -0.000450064   -0.000022534   -0.000732609
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000001489    0.000025022    0.000021702
     23        6          -0.000143589   -0.000182097    0.000236782
     24        6           0.000028538   -0.000129879    0.000277923
     25        7          -0.000095292    0.000190584   -0.000145286
     26        6          -0.000041208   -0.000435231   -0.000116331
     27        7           0.000718063    0.000848892   -0.000683847
     28        1          -0.000040094    0.000092103   -0.000070595
     29        1           0.000003175    0.000033800   -0.000083867
     30        1           0.000030188    0.000105980   -0.000012077
     31        1          -0.000027387    0.000079162   -0.000029766
     32        1           0.000021233   -0.000131367    0.000019877
     33        1          -0.000143595    0.000171852   -0.000085385
     34        1           0.000034538    0.000039318   -0.000063195
     35        1           0.000008491    0.000028664   -0.000039755
     36        1           0.000015909   -0.000032517   -0.000050043
     37        1           0.000071662    0.000017580    0.000016201
     38        1          -0.000012479   -0.000087159    0.000003396
     39        1          -0.000007288   -0.000027082    0.000041590
     40        1          -0.000076124    0.000034119   -0.000022813
     41        1          -0.000018647   -0.000027367    0.000021487
     42        1          -0.000009205   -0.000131572    0.000018815
     43        1           0.000028120   -0.000029174    0.000056951
     44        1          -0.000029620    0.000014474    0.000038672
     45        1           0.000013660    0.000055409    0.000020699
     46        1          -0.000023271   -0.000053011    0.000004452
     47        1           0.000036672   -0.000013762    0.000014263
     48        1           0.000051795   -0.000158983   -0.000063587
     49        1           0.000014804    0.000056133   -0.000017552
     50        1          -0.000177544    0.000133064   -0.000067857
     51        1           0.000009528    0.000020796   -0.000003380
     52        1           0.000024741   -0.000023113    0.000029584
     53        1          -0.000000603   -0.000013250   -0.000010495
     54        1           0.000015314    0.000032963    0.000040826
     55        1           0.000054074    0.000032030    0.000006253
     56        1          -0.000151347   -0.000155375    0.000016002
     57        1          -0.000024751   -0.000009591   -0.000008949
     58        1           0.000117875    0.000039966    0.000075357
     59        8           0.000715615    0.000788248   -0.001618351
     60        1          -0.000389118    0.000089168    0.000428938
     61        1          -0.000030170   -0.000642321    0.001323932
     62        6           0.000169083    0.000943103   -0.000137858
     63        8           0.000293143   -0.000089854    0.000436553
     64        7           0.001076550   -0.000798718    0.000355109
     65        6          -0.001379435   -0.000066345    0.001125428
     66        6           0.000358527    0.000134141   -0.000414426
     67        8          -0.000426328   -0.000144539    0.001307296
     68        7          -0.000084737    0.000179468   -0.000657989
     69        1           0.000824545    0.000100268   -0.000615151
     70        1           0.000206813    0.000022646    0.000165520
     71        1           0.000030990   -0.000371676   -0.000431509
     72        1          -0.000084477   -0.000061861    0.000110043
     73        6           0.000564918   -0.000101328    0.000812814
     74        1          -0.000324641    0.000077084    0.000047839
     75        1          -0.000005827   -0.000089648   -0.000055489
     76        1          -0.000291455    0.000024061   -0.000431115
     77        6          -0.000020291    0.000599784    0.000319221
     78        1          -0.000121921   -0.000045824   -0.000116582
     79        1          -0.000079074   -0.000024489   -0.000129263
     80        1           0.000024806   -0.000013067    0.000012421
     81       29          -0.002188015   -0.001219736   -0.000951042
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002188015 RMS     0.000387923

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001121695 RMS     0.000200300
 Search for a local minimum.
 Step number  17 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   17
 DE= -1.45D-04 DEPred=-1.09D-04 R= 1.33D+00
 TightC=F SS=  1.41D+00  RLast= 1.74D-01 DXNew= 3.4241D+00 5.2135D-01
 Trust test= 1.33D+00 RLast= 1.74D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00124   0.00196   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00230   0.00288   0.00381   0.00488   0.00528
     Eigenvalues ---    0.00621   0.00742   0.00764   0.00814   0.00829
     Eigenvalues ---    0.01129   0.01226   0.01267   0.01292   0.01383
     Eigenvalues ---    0.01394   0.01432   0.01578   0.01663   0.01685
     Eigenvalues ---    0.01772   0.01825   0.01830   0.01833   0.01908
     Eigenvalues ---    0.01937   0.01964   0.02022   0.02060   0.02092
     Eigenvalues ---    0.02123   0.02191   0.02232   0.02265   0.02285
     Eigenvalues ---    0.02310   0.02430   0.02462   0.02515   0.03226
     Eigenvalues ---    0.03329   0.03468   0.03591   0.03899   0.03975
     Eigenvalues ---    0.04233   0.04320   0.04426   0.04711   0.04797
     Eigenvalues ---    0.05045   0.05184   0.05368   0.05382   0.05383
     Eigenvalues ---    0.05385   0.05395   0.05420   0.05463   0.05498
     Eigenvalues ---    0.05509   0.05522   0.05523   0.05745   0.06094
     Eigenvalues ---    0.06817   0.06875   0.07448   0.07458   0.07657
     Eigenvalues ---    0.07734   0.08029   0.08320   0.08946   0.09142
     Eigenvalues ---    0.09249   0.09378   0.09463   0.09556   0.09919
     Eigenvalues ---    0.10100   0.10803   0.11765   0.12145   0.12475
     Eigenvalues ---    0.12617   0.12762   0.12877   0.13021   0.13198
     Eigenvalues ---    0.13543   0.14001   0.14359   0.15590   0.15859
     Eigenvalues ---    0.15921   0.15970   0.15990   0.15994   0.15997
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16002   0.16003
     Eigenvalues ---    0.16005   0.16010   0.16017   0.16032   0.16067
     Eigenvalues ---    0.16114   0.16153   0.16489   0.16607   0.17391
     Eigenvalues ---    0.17863   0.18386   0.18662   0.20585   0.21011
     Eigenvalues ---    0.21658   0.21845   0.22230   0.22436   0.22469
     Eigenvalues ---    0.22822   0.22902   0.23068   0.23544   0.23644
     Eigenvalues ---    0.23791   0.24441   0.24879   0.25000   0.25205
     Eigenvalues ---    0.25309   0.25856   0.26149   0.27027   0.27250
     Eigenvalues ---    0.27632   0.28077   0.28092   0.28220   0.28383
     Eigenvalues ---    0.30002   0.30432   0.31279   0.31490   0.31559
     Eigenvalues ---    0.31757   0.33605   0.33656   0.33658   0.33664
     Eigenvalues ---    0.33668   0.33815   0.33838   0.33864   0.33902
     Eigenvalues ---    0.33912   0.33970   0.33980   0.33999   0.34031
     Eigenvalues ---    0.34040   0.34055   0.34084   0.34098   0.34114
     Eigenvalues ---    0.34161   0.34168   0.34177   0.34184   0.34188
     Eigenvalues ---    0.34206   0.34230   0.34247   0.34250   0.34537
     Eigenvalues ---    0.34655   0.35344   0.36044   0.36210   0.36273
     Eigenvalues ---    0.36333   0.36362   0.36392   0.36528   0.39268
     Eigenvalues ---    0.39521   0.40315   0.42377   0.42554   0.42780
     Eigenvalues ---    0.45137   0.45185   0.45382   0.45528   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45716   0.48268   0.48648
     Eigenvalues ---    0.49196   0.49450   0.51719   0.53605   0.54892
     Eigenvalues ---    0.54927   0.55480   0.55564   0.71879   0.78167
     Eigenvalues ---    0.795941000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-5.04438848D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.22180    0.45962   -0.63318   -0.35907    0.31083
 Iteration  1 RMS(Cart)=  0.04002666 RMS(Int)=  0.00055054
 Iteration  2 RMS(Cart)=  0.00101870 RMS(Int)=  0.00011479
 Iteration  3 RMS(Cart)=  0.00000459 RMS(Int)=  0.00011478
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00011478
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599  -0.00001   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00045   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166  -0.00012   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299  -0.00003   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184  -0.00012   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695  -0.00011   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00012   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547  -0.00003   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00017   0.00000   0.00000   0.00000   6.01582
   X21        7.85811  -0.00001   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00001   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00009   0.00000   0.00000   0.00000  -0.89220
    R1        2.93158   0.00014  -0.00012   0.00028   0.00018   2.93176
    R2        2.07185   0.00006  -0.00013   0.00014   0.00008   2.07192
    R3        2.07090  -0.00008   0.00013  -0.00014  -0.00002   2.07088
    R4        2.07611  -0.00007   0.00025  -0.00024  -0.00006   2.07606
    R5        2.84179  -0.00005   0.00019  -0.00005   0.00007   2.84186
    R6        2.06985   0.00008   0.00014   0.00003   0.00017   2.07002
    R7        2.07923   0.00000  -0.00024   0.00011  -0.00013   2.07910
    R8        2.62281   0.00019  -0.00004   0.00026   0.00027   2.62308
    R9        2.65228   0.00001   0.00030  -0.00034  -0.00008   2.65219
   R10        2.65295   0.00039  -0.00040   0.00067   0.00028   2.65323
   R11        2.03744   0.00018   0.00019   0.00002   0.00021   2.03765
   R12        2.60331  -0.00037   0.00046  -0.00037   0.00000   2.60331
   R13        1.91188   0.00000   0.00000   0.00003   0.00003   1.91191
   R14        2.53172   0.00005  -0.00004   0.00016   0.00011   2.53184
   R15        2.03647  -0.00001   0.00007  -0.00003   0.00004   2.03651
   R16        4.29656  -0.00069   0.00963   0.00147   0.01107   4.30764
   R17        2.91803  -0.00002  -0.00017   0.00041   0.00019   2.91822
   R18        2.07393   0.00001   0.00011  -0.00011   0.00000   2.07394
   R19        2.07739  -0.00002  -0.00012  -0.00007  -0.00017   2.07722
   R20        2.07460   0.00008   0.00006   0.00011   0.00019   2.07479
   R21        2.92932   0.00007  -0.00030   0.00075   0.00043   2.92975
   R22        2.07627   0.00000  -0.00007   0.00000  -0.00008   2.07619
   R23        2.07344  -0.00004   0.00009  -0.00010  -0.00002   2.07342
   R24        2.87311   0.00005   0.00007   0.00046   0.00053   2.87364
   R25        2.06963  -0.00002   0.00010  -0.00003   0.00007   2.06970
   R26        2.07638  -0.00009   0.00005  -0.00028  -0.00024   2.07615
   R27        2.37919   0.00036   0.00030  -0.00019   0.00011   2.37930
   R28        2.56833  -0.00057  -0.00030  -0.00065  -0.00095   2.56739
   R29        2.11657   0.00021   0.00290   0.00280   0.00570   2.12226
   R30        2.91817   0.00001  -0.00034   0.00044   0.00014   2.91831
   R31        2.07318  -0.00006   0.00013  -0.00011  -0.00001   2.07318
   R32        2.07062   0.00002  -0.00001   0.00011   0.00010   2.07072
   R33        2.07297  -0.00002  -0.00003  -0.00011  -0.00013   2.07284
   R34        2.84697  -0.00004  -0.00010   0.00034   0.00024   2.84721
   R35        2.07893   0.00000  -0.00002  -0.00011  -0.00013   2.07880
   R36        2.07894   0.00004   0.00015  -0.00001   0.00014   2.07908
   R37        2.62225  -0.00032  -0.00049  -0.00019  -0.00072   2.62154
   R38        2.65410   0.00029  -0.00021   0.00001  -0.00018   2.65392
   R39        2.65066  -0.00001   0.00034   0.00007   0.00040   2.65107
   R40        2.03533   0.00008  -0.00007   0.00009   0.00002   2.03535
   R41        2.59784  -0.00015  -0.00027  -0.00023  -0.00047   2.59738
   R42        1.91289  -0.00001  -0.00003   0.00005   0.00002   1.91290
   R43        2.52769   0.00058   0.00024   0.00083   0.00107   2.52877
   R44        2.03687  -0.00001   0.00007  -0.00023  -0.00016   2.03672
   R45        3.94917  -0.00048  -0.00180  -0.00641  -0.00822   3.94096
   R46        2.91927  -0.00005   0.00021  -0.00027  -0.00009   2.91918
   R47        2.07251   0.00000  -0.00008   0.00006  -0.00001   2.07250
   R48        2.07264  -0.00002   0.00012  -0.00006   0.00002   2.07266
   R49        2.07027   0.00001  -0.00005  -0.00002  -0.00003   2.07025
   R50        2.84260   0.00000  -0.00002  -0.00010  -0.00015   2.84245
   R51        2.07921  -0.00005  -0.00007  -0.00003  -0.00010   2.07910
   R52        2.07877   0.00006   0.00007   0.00006   0.00013   2.07890
   R53        2.61748  -0.00003  -0.00032   0.00012  -0.00023   2.61725
   R54        2.65518   0.00019  -0.00025   0.00033   0.00008   2.65526
   R55        2.64240   0.00032   0.00005   0.00023   0.00025   2.64266
   R56        2.03236   0.00014  -0.00039   0.00035  -0.00004   2.03232
   R57        2.59997  -0.00016  -0.00055  -0.00029  -0.00084   2.59913
   R58        1.91298  -0.00001   0.00000   0.00004   0.00003   1.91301
   R59        2.52672  -0.00010   0.00066   0.00009   0.00075   2.52747
   R60        2.03569  -0.00002   0.00007  -0.00012  -0.00006   2.03563
   R61        3.78104   0.00043  -0.00191   0.00177  -0.00017   3.78087
   R62        1.85216   0.00049  -0.00081   0.00014  -0.00067   1.85149
   R63        2.50098  -0.00042  -0.00730  -0.00767  -0.01497   2.48600
   R64        3.61441  -0.00015  -0.00037   0.00130   0.00095   3.61536
   R65        2.38667   0.00055  -0.00089   0.00049  -0.00038   2.38629
   R66        2.59590  -0.00112   0.00155  -0.00094   0.00060   2.59649
   R67        2.87285  -0.00018   0.00012  -0.00019  -0.00007   2.87278
   R68        5.08512   0.00103   0.05201   0.05678   0.10880   5.19392
   R69        2.76041   0.00050  -0.00075   0.00073  -0.00006   2.76035
   R70        1.91372  -0.00005   0.00012  -0.00023  -0.00012   1.91360
   R71        2.90029   0.00036   0.00189   0.00054   0.00243   2.90272
   R72        2.07678  -0.00090  -0.00065  -0.00232  -0.00297   2.07381
   R73        2.07101  -0.00004  -0.00015   0.00002  -0.00013   2.07087
   R74        2.41291  -0.00005  -0.00006   0.00084   0.00081   2.41372
   R75        2.55365   0.00027  -0.00108  -0.00136  -0.00243   2.55122
   R76        4.28938  -0.00085  -0.00043  -0.01237  -0.01281   4.27657
   R77        1.91755   0.00000   0.00015   0.00017   0.00032   1.91787
   R78        2.78614  -0.00018   0.00142  -0.00065   0.00077   2.78691
   R79        2.07003   0.00002  -0.00050   0.00013  -0.00037   2.06967
   R80        2.06228   0.00009   0.00018   0.00014   0.00032   2.06259
   R81        2.06992   0.00010   0.00003   0.00014   0.00018   2.07010
   R82        2.07268  -0.00015  -0.00049  -0.00029  -0.00078   2.07190
   R83        2.06843   0.00002   0.00058   0.00028   0.00086   2.06929
   R84        2.06967  -0.00001   0.00002  -0.00035  -0.00033   2.06934
    A1        1.92618  -0.00013   0.00015  -0.00061  -0.00051   1.92567
    A2        1.93322  -0.00001  -0.00029   0.00017  -0.00011   1.93311
    A3        1.95121  -0.00008   0.00048  -0.00071  -0.00020   1.95101
    A4        1.88823   0.00006  -0.00002   0.00028   0.00022   1.88844
    A5        1.87678   0.00011  -0.00020   0.00064   0.00045   1.87723
    A6        1.88602   0.00006  -0.00014   0.00029   0.00020   1.88622
    A7        1.98253   0.00004   0.00014   0.00044   0.00040   1.98294
    A8        1.90586   0.00008   0.00003   0.00004   0.00015   1.90602
    A9        1.90992  -0.00013   0.00025  -0.00059  -0.00030   1.90962
   A10        1.88219   0.00000  -0.00051   0.00016  -0.00030   1.88188
   A11        1.92203  -0.00001   0.00017  -0.00018   0.00004   1.92206
   A12        1.85687   0.00003  -0.00012   0.00013  -0.00001   1.85686
   A13        2.30542   0.00026  -0.00122   0.00000  -0.00111   2.30431
   A14        2.14750  -0.00029   0.00112  -0.00008   0.00090   2.14840
   A15        1.83009   0.00003   0.00009   0.00005   0.00018   1.83028
   A16        1.92137  -0.00027  -0.00022   0.00002  -0.00027   1.92110
   A17        2.23980   0.00002   0.00052  -0.00086  -0.00032   2.23948
   A18        2.12199   0.00025  -0.00029   0.00088   0.00061   2.12261
   A19        1.89284   0.00018  -0.00002   0.00002  -0.00001   1.89283
   A20        2.19233  -0.00008   0.00002  -0.00004  -0.00002   2.19231
   A21        2.19802  -0.00010   0.00000   0.00003   0.00003   2.19805
   A22        1.92533  -0.00001  -0.00050   0.00049   0.00002   1.92535
   A23        2.15847   0.00001   0.00026  -0.00034  -0.00010   2.15837
   A24        2.19939   0.00000   0.00025  -0.00015   0.00009   2.19947
   A25        1.85515   0.00007   0.00063  -0.00057   0.00008   1.85522
   A26        2.22281  -0.00032  -0.00234   0.00034  -0.00176   2.22105
   A27        2.20469   0.00024   0.00172   0.00006   0.00152   2.20621
   A28        1.93980   0.00006   0.00036   0.00008   0.00046   1.94025
   A29        1.93571  -0.00002  -0.00013  -0.00014  -0.00026   1.93546
   A30        1.93028   0.00006   0.00018   0.00056   0.00074   1.93102
   A31        1.89073  -0.00006  -0.00016  -0.00030  -0.00047   1.89026
   A32        1.88275  -0.00005  -0.00014  -0.00031  -0.00046   1.88229
   A33        1.88259   0.00000  -0.00012   0.00009  -0.00005   1.88254
   A34        1.97368  -0.00015  -0.00065  -0.00030  -0.00098   1.97270
   A35        1.91334   0.00008   0.00022  -0.00076  -0.00053   1.91282
   A36        1.91276   0.00002  -0.00011   0.00066   0.00056   1.91332
   A37        1.89404   0.00005   0.00026  -0.00002   0.00024   1.89429
   A38        1.89381   0.00005   0.00016   0.00085   0.00102   1.89482
   A39        1.87343  -0.00005   0.00015  -0.00042  -0.00027   1.87316
   A40        1.93805  -0.00034  -0.00025  -0.00049  -0.00075   1.93730
   A41        1.93882   0.00012  -0.00058  -0.00072  -0.00129   1.93753
   A42        1.90444  -0.00001   0.00088   0.00056   0.00144   1.90588
   A43        1.90553   0.00008  -0.00086   0.00047  -0.00039   1.90514
   A44        1.88765   0.00018   0.00071  -0.00009   0.00062   1.88827
   A45        1.88796  -0.00001   0.00015   0.00031   0.00045   1.88841
   A46        2.14344   0.00000   0.00017   0.00078   0.00095   2.14438
   A47        2.00855   0.00009   0.00002   0.00027   0.00030   2.00885
   A48        2.13029  -0.00007  -0.00029  -0.00094  -0.00123   2.12906
   A49        1.91607  -0.00015  -0.00023  -0.00117  -0.00141   1.91466
   A50        1.94077   0.00002   0.00047   0.00008   0.00055   1.94132
   A51        1.92371  -0.00004  -0.00032   0.00008  -0.00024   1.92346
   A52        1.94140  -0.00007   0.00002  -0.00027  -0.00027   1.94113
   A53        1.87788   0.00000   0.00019  -0.00043  -0.00022   1.87766
   A54        1.89059   0.00003  -0.00017   0.00006  -0.00010   1.89050
   A55        1.88742   0.00006  -0.00019   0.00047   0.00027   1.88770
   A56        1.97568  -0.00011   0.00004   0.00048   0.00051   1.97619
   A57        1.90418  -0.00006   0.00088  -0.00069   0.00017   1.90435
   A58        1.90579   0.00008  -0.00043   0.00023  -0.00018   1.90561
   A59        1.91000   0.00009   0.00056  -0.00025   0.00032   1.91031
   A60        1.90831   0.00002  -0.00088   0.00037  -0.00051   1.90779
   A61        1.85606  -0.00001  -0.00017  -0.00019  -0.00036   1.85571
   A62        2.31545  -0.00027   0.00045  -0.00008   0.00032   2.31577
   A63        2.14007   0.00021  -0.00071   0.00033  -0.00032   2.13975
   A64        1.82741   0.00006   0.00032  -0.00031   0.00001   1.82741
   A65        1.91250   0.00001  -0.00034   0.00049   0.00018   1.91268
   A66        2.25220  -0.00006   0.00010  -0.00036  -0.00028   2.25193
   A67        2.11821   0.00005   0.00015  -0.00005   0.00008   2.11829
   A68        1.90344   0.00011   0.00016   0.00036   0.00052   1.90396
   A69        2.18860   0.00000  -0.00013  -0.00007  -0.00019   2.18840
   A70        2.19112  -0.00011  -0.00006  -0.00029  -0.00034   2.19078
   A71        1.91033  -0.00028  -0.00032  -0.00011  -0.00044   1.90988
   A72        2.19731   0.00028  -0.00073   0.00079   0.00008   2.19739
   A73        2.17541   0.00000   0.00100  -0.00065   0.00036   2.17577
   A74        1.87107   0.00010   0.00019  -0.00045  -0.00026   1.87080
   A75        2.21656   0.00028  -0.00037  -0.00206  -0.00259   2.21397
   A76        2.19497  -0.00037   0.00006   0.00232   0.00247   2.19744
   A77        1.94087  -0.00004  -0.00025  -0.00001  -0.00026   1.94061
   A78        1.94032   0.00006   0.00021   0.00017   0.00040   1.94073
   A79        1.92440  -0.00001   0.00007  -0.00012  -0.00007   1.92433
   A80        1.89205  -0.00001  -0.00015   0.00009  -0.00005   1.89200
   A81        1.87862   0.00002  -0.00001   0.00004   0.00000   1.87862
   A82        1.88553  -0.00003   0.00013  -0.00017  -0.00004   1.88550
   A83        1.95170   0.00016   0.00018   0.00029   0.00038   1.95209
   A84        1.90855  -0.00004   0.00030   0.00038   0.00068   1.90923
   A85        1.90709  -0.00003  -0.00038  -0.00035  -0.00068   1.90641
   A86        1.91583  -0.00005  -0.00045   0.00029  -0.00013   1.91570
   A87        1.92083  -0.00007   0.00029  -0.00055  -0.00024   1.92058
   A88        1.85741   0.00001   0.00006  -0.00007  -0.00003   1.85738
   A89        2.28722   0.00024   0.00013   0.00070   0.00076   2.28799
   A90        2.16735  -0.00023   0.00001  -0.00079  -0.00074   2.16661
   A91        1.82857  -0.00001  -0.00016   0.00013  -0.00002   1.82855
   A92        1.91389  -0.00012   0.00024  -0.00018   0.00006   1.91395
   A93        2.24911   0.00004  -0.00085  -0.00005  -0.00090   2.24822
   A94        2.12017   0.00008   0.00060   0.00025   0.00084   2.12101
   A95        1.90017   0.00006   0.00042  -0.00017   0.00024   1.90041
   A96        2.19308  -0.00003  -0.00018   0.00000  -0.00018   2.19290
   A97        2.18988  -0.00003  -0.00021   0.00018  -0.00003   2.18985
   A98        1.90923   0.00001  -0.00020   0.00025   0.00005   1.90928
   A99        2.19659  -0.00003  -0.00002  -0.00011  -0.00014   2.19645
   A100       2.17715   0.00002   0.00033  -0.00015   0.00017   2.17732
   A101       1.87288   0.00005  -0.00029  -0.00005  -0.00033   1.87255
   A102       2.21051  -0.00067   0.00359  -0.00025   0.00330   2.21380
   A103       2.19445   0.00061  -0.00299   0.00044  -0.00254   2.19192
   A104       1.79078  -0.00033   0.00205   0.00299   0.00500   1.79578
   A105       1.99464   0.00042   0.00048   0.00037   0.00081   1.99545
   A106       2.30221  -0.00017   0.00038   0.00180   0.00231   2.30452
   A107       2.12784  -0.00020   0.00071  -0.00148  -0.00097   2.12687
   A108       2.12291   0.00054  -0.00020   0.00096   0.00084   2.12374
   A109       2.03230  -0.00034  -0.00041   0.00052   0.00020   2.03250
   A110       2.16738   0.00017  -0.01854  -0.01872  -0.03729   2.13009
   A111       2.13906  -0.00015  -0.00063  -0.00193  -0.00278   2.13628
   A112       2.07382   0.00002  -0.00022   0.00063   0.00054   2.07435
   A113       2.07030   0.00013   0.00080   0.00132   0.00225   2.07255
   A114       1.98015   0.00013  -0.00728   0.00065  -0.00695   1.97320
   A115       1.90549  -0.00037   0.00156  -0.00260  -0.00098   1.90452
   A116       1.90885  -0.00019   0.00074   0.00092   0.00174   1.91059
   A117       1.82169   0.00025   0.00708   0.00043   0.00762   1.82931
   A118       1.94251   0.00005  -0.00124   0.00010  -0.00107   1.94143
   A119       1.90200   0.00014  -0.00036   0.00038  -0.00001   1.90199
   A120       2.10863  -0.00013   0.00155  -0.00073   0.00053   2.10916
   A121       2.02763   0.00028  -0.00019   0.00000  -0.00014   2.02749
   A122       2.14549  -0.00015  -0.00072   0.00079   0.00013   2.14562
   A123       2.02001   0.00018  -0.00701  -0.00514  -0.01207   2.00793
   A124       2.06510   0.00006   0.00016  -0.00007   0.00006   2.06515
   A125       2.16280  -0.00016   0.00214  -0.00058   0.00154   2.16434
   A126       2.04273   0.00008  -0.00090  -0.00104  -0.00197   2.04076
   A127       1.92379   0.00000  -0.00241  -0.00112  -0.00353   1.92026
   A128       1.88940   0.00005   0.00028   0.00041   0.00070   1.89010
   A129       1.90510   0.00058   0.00087   0.00046   0.00133   1.90643
   A130       1.91133   0.00001  -0.00057   0.00107   0.00049   1.91182
   A131       1.92863  -0.00049   0.00118  -0.00158  -0.00040   1.92823
   A132       1.90505  -0.00015   0.00065   0.00082   0.00147   1.90652
   A133       1.90656  -0.00010   0.00166  -0.00047   0.00119   1.90775
   A134       1.90318  -0.00015  -0.00291   0.00025  -0.00266   1.90052
   A135       1.97754   0.00009  -0.00019   0.00000  -0.00019   1.97735
   A136       1.87436   0.00012  -0.00079   0.00000  -0.00078   1.87358
   A137       1.89376   0.00004   0.00215   0.00040   0.00255   1.89632
   A138       1.90569   0.00000   0.00007  -0.00019  -0.00013   1.90556
   A139       1.79042   0.00015   0.00062   0.00226   0.00316   1.79358
   A140       1.56272   0.00011  -0.00414   0.00017  -0.00358   1.55914
   A141       1.66900  -0.00003  -0.00333   0.00071  -0.00305   1.66596
   A142       3.01727   0.00000   0.00489   0.00498   0.00929   3.02656
   A143       1.64997   0.00025   0.01340   0.00871   0.02181   1.67178
   A144       1.64066   0.00012  -0.00027   0.00192   0.00172   1.64238
   A145       1.59569   0.00023  -0.00062   0.00055   0.00000   1.59569
   A146       1.44117  -0.00014  -0.00784  -0.00968  -0.01707   1.42410
   A147       1.48643  -0.00012   0.00378  -0.00036   0.00404   1.49046
   A148       1.52077   0.00024  -0.00134   0.00092  -0.00024   1.52053
   A149       1.55506   0.00000   0.00468   0.00004   0.00406   1.55912
   A150       1.49697  -0.00066   0.00301  -0.00466  -0.00146   1.49551
   A151       1.40442  -0.00021  -0.00634  -0.00098  -0.00777   1.39665
   A152       3.10348  -0.00025   0.00848  -0.01162  -0.00305   3.10043
   A153       3.44039   0.00039   0.01402   0.01098   0.02497   3.46535
   A154       3.23172   0.00008  -0.00747   0.00088  -0.00662   3.22509
   A155       3.33681  -0.00083  -0.00414  -0.00672  -0.01081   3.32600
   A156       3.12264  -0.00040   0.00285  -0.00286  -0.00009   3.12255
   A157       3.25900   0.00039  -0.00253   0.00300   0.00062   3.25962
    D1        3.12414   0.00006   0.00059   0.00156   0.00214   3.12628
    D2        1.02273  -0.00003   0.00112   0.00103   0.00215   1.02488
    D3       -1.00331  -0.00003   0.00110   0.00119   0.00225  -1.00106
    D4        1.03346   0.00008   0.00071   0.00150   0.00227   1.03573
    D5       -1.06796  -0.00001   0.00124   0.00097   0.00228  -1.06567
    D6       -3.09400  -0.00001   0.00122   0.00113   0.00238  -3.09162
    D7       -1.07104   0.00006   0.00076   0.00149   0.00223  -1.06881
    D8        3.11073  -0.00003   0.00129   0.00097   0.00224   3.11297
    D9        1.08470  -0.00003   0.00127   0.00112   0.00234   1.08703
   D10       -1.96631  -0.00012   0.00572   0.00917   0.01486  -1.95145
   D11        1.15229  -0.00010   0.00579   0.00722   0.01295   1.16524
   D12        0.14842   0.00000   0.00549   0.00962   0.01510   0.16352
   D13       -3.01616   0.00002   0.00556   0.00767   0.01319  -3.00297
   D14        2.16776   0.00003   0.00516   0.00976   0.01494   2.18270
   D15       -0.99682   0.00005   0.00522   0.00781   0.01303  -0.98380
   D16        3.12113   0.00002  -0.00175   0.00227   0.00045   3.12159
   D17       -0.01343  -0.00005  -0.00167  -0.00301  -0.00470  -0.01813
   D18       -0.00052   0.00000  -0.00182   0.00397   0.00210   0.00158
   D19       -3.13508  -0.00006  -0.00174  -0.00132  -0.00305  -3.13814
   D20       -3.12467  -0.00001   0.00111  -0.00197  -0.00080  -3.12547
   D21        0.01471   0.00003  -0.00045   0.00103   0.00060   0.01531
   D22       -0.00073   0.00001   0.00114  -0.00346  -0.00229  -0.00302
   D23        3.13865   0.00004  -0.00041  -0.00047  -0.00088   3.13776
   D24        0.00159  -0.00002   0.00184  -0.00300  -0.00112   0.00047
   D25       -3.10621  -0.00004   0.00119   0.00250   0.00374  -3.10247
   D26        3.13671   0.00004   0.00177   0.00186   0.00362   3.14034
   D27        0.02891   0.00003   0.00112   0.00736   0.00848   0.03740
   D28        0.00179  -0.00002  -0.00003   0.00175   0.00171   0.00350
   D29       -3.13709   0.00003  -0.00148   0.00138  -0.00012  -3.13722
   D30       -3.13758  -0.00006   0.00153  -0.00125   0.00030  -3.13728
   D31        0.00672   0.00000   0.00008  -0.00162  -0.00154   0.00519
   D32       -0.00205   0.00003  -0.00109   0.00072  -0.00038  -0.00243
   D33        3.10620   0.00003  -0.00053  -0.00469  -0.00526   3.10094
   D34        3.13675  -0.00003   0.00040   0.00111   0.00151   3.13826
   D35       -0.03818  -0.00003   0.00096  -0.00431  -0.00338  -0.04156
   D36        1.79305  -0.00012  -0.00746  -0.00598  -0.01351   1.77954
   D37       -2.84956   0.00003  -0.00866  -0.00396  -0.01254  -2.86210
   D38        0.17462  -0.00036  -0.00613  -0.00696  -0.01316   0.16147
   D39       -2.11820  -0.00006  -0.04977  -0.05071  -0.10063  -2.21883
   D40       -1.32959   0.00028  -0.01031  -0.00312  -0.01342  -1.34301
   D41       -1.30828  -0.00013  -0.00820   0.00057  -0.00767  -1.31595
   D42        0.33229   0.00002  -0.00940   0.00260  -0.00669   0.32560
   D43       -2.92671  -0.00037  -0.00687  -0.00040  -0.00732  -2.93403
   D44        1.06366  -0.00007  -0.05051  -0.04415  -0.09479   0.96886
   D45        1.85226   0.00026  -0.01105   0.00343  -0.00758   1.84468
   D46        1.07710  -0.00003  -0.00194   0.00347   0.00153   1.07863
   D47       -3.09011   0.00000  -0.00189   0.00269   0.00081  -3.08930
   D48       -1.03816  -0.00001  -0.00163   0.00212   0.00050  -1.03766
   D49       -1.02738   0.00002  -0.00188   0.00390   0.00200  -1.02538
   D50        1.08860   0.00004  -0.00183   0.00312   0.00127   1.08987
   D51        3.14055   0.00004  -0.00158   0.00255   0.00096   3.14151
   D52       -3.11530  -0.00001  -0.00176   0.00351   0.00175  -3.11356
   D53       -0.99933   0.00002  -0.00172   0.00273   0.00102  -0.99831
   D54        1.05263   0.00001  -0.00146   0.00216   0.00071   1.05333
   D55       -1.08973   0.00009   0.00565  -0.00782  -0.00216  -1.09189
   D56        1.03448   0.00003   0.00399  -0.00806  -0.00406   1.03042
   D57        3.11439   0.00008   0.00439  -0.00777  -0.00338   3.11101
   D58        3.06661   0.00005   0.00562  -0.00664  -0.00102   3.06559
   D59       -1.09237  -0.00001   0.00396  -0.00688  -0.00292  -1.09529
   D60        0.98754   0.00004   0.00435  -0.00658  -0.00223   0.98531
   D61        1.03621   0.00006   0.00521  -0.00658  -0.00138   1.03483
   D62       -3.12277   0.00000   0.00355  -0.00682  -0.00328  -3.12605
   D63       -1.04286   0.00005   0.00394  -0.00653  -0.00259  -1.04545
   D64       -0.94489  -0.00020  -0.00406  -0.01507  -0.01913  -0.96402
   D65        2.15179   0.00031  -0.00637  -0.01245  -0.01880   2.13299
   D66       -3.08843  -0.00017  -0.00258  -0.01416  -0.01675  -3.10518
   D67        0.00825   0.00034  -0.00490  -0.01153  -0.01642  -0.00817
   D68        1.14422  -0.00030  -0.00269  -0.01473  -0.01743   1.12680
   D69       -2.04229   0.00021  -0.00500  -0.01210  -0.01709  -2.05938
   D70       -2.98975  -0.00029   0.00560  -0.00384   0.00172  -2.98803
   D71        0.10730   0.00022   0.00330  -0.00118   0.00211   0.10941
   D72       -0.06004   0.00024   0.00206   0.00763   0.00968  -0.05035
   D73        2.30958   0.00048   0.01105   0.01345   0.02462   2.33420
   D74       -1.05390  -0.00001   0.00154   0.00002   0.00157  -1.05233
   D75        1.07728  -0.00001   0.00291  -0.00047   0.00244   1.07972
   D76        3.09910  -0.00001   0.00296  -0.00095   0.00201   3.10112
   D77       -3.13491   0.00001   0.00121   0.00044   0.00165  -3.13326
   D78       -1.00373   0.00000   0.00259  -0.00005   0.00252  -1.00121
   D79        1.01810   0.00000   0.00263  -0.00052   0.00209   1.02019
   D80        1.05492   0.00000   0.00165  -0.00003   0.00164   1.05656
   D81       -3.09708  -0.00001   0.00303  -0.00052   0.00252  -3.09457
   D82       -1.07526   0.00000   0.00307  -0.00099   0.00208  -1.07317
   D83        0.39502  -0.00012   0.00521   0.01691   0.02209   0.41711
   D84       -2.77506  -0.00005   0.00897   0.01331   0.02224  -2.75282
   D85       -1.73291  -0.00004   0.00365   0.01764   0.02129  -1.71162
   D86        1.38020   0.00004   0.00741   0.01404   0.02145   1.40164
   D87        2.52379  -0.00008   0.00404   0.01780   0.02183   2.54562
   D88       -0.64629  -0.00001   0.00780   0.01420   0.02198  -0.62431
   D89        3.12468  -0.00022   0.00045   0.00017   0.00061   3.12529
   D90        0.00825  -0.00003   0.00497  -0.00367   0.00130   0.00955
   D91        0.00789  -0.00029  -0.00281   0.00330   0.00048   0.00837
   D92       -3.10853  -0.00010   0.00171  -0.00054   0.00117  -3.10736
   D93       -3.12689   0.00022  -0.00035   0.00027  -0.00006  -3.12695
   D94        0.00706  -0.00001  -0.00247   0.00047  -0.00199   0.00507
   D95       -0.00696   0.00027   0.00252  -0.00247   0.00006  -0.00689
   D96        3.12700   0.00004   0.00040  -0.00226  -0.00187   3.12513
   D97       -0.00603   0.00020   0.00210  -0.00297  -0.00087  -0.00690
   D98       -3.11219   0.00026   0.00673   0.00252   0.00925  -3.10294
   D99        3.11267   0.00003  -0.00201   0.00051  -0.00150   3.11117
   D100       0.00651   0.00009   0.00262   0.00601   0.00861   0.01512
   D101       0.00349  -0.00016  -0.00132   0.00072  -0.00062   0.00288
   D102      -3.12078  -0.00024   0.00044  -0.00098  -0.00056  -3.12134
   D103      -3.13045   0.00007   0.00080   0.00051   0.00132  -3.12913
   D104       0.02846  -0.00001   0.00257  -0.00119   0.00137   0.02983
   D105       0.00150  -0.00002  -0.00045   0.00135   0.00090   0.00239
   D106       3.10821  -0.00007  -0.00503  -0.00416  -0.00922   3.09899
   D107       3.12604   0.00006  -0.00221   0.00304   0.00084   3.12688
   D108      -0.05043   0.00001  -0.00678  -0.00247  -0.00928  -0.05971
   D109      -0.03555  -0.00002   0.00193  -0.00283  -0.00045  -0.03601
   D110      -1.61367  -0.00018   0.00619  -0.00360   0.00261  -1.61106
   D111       1.64149   0.00001  -0.00160  -0.00187  -0.00342   1.63807
   D112      -3.09001  -0.00003   0.00297  -0.00217   0.00021  -3.08981
   D113      -3.13543   0.00004   0.00738   0.00371   0.01156  -3.12387
   D114       1.56964  -0.00011   0.01165   0.00294   0.01462   1.58426
   D115      -1.45838   0.00007   0.00386   0.00467   0.00859  -1.44980
   D116       0.09330   0.00003   0.00843   0.00437   0.01222   0.10551
   D117      -1.06560   0.00000   0.00011   0.00073   0.00080  -1.06480
   D118       3.09195  -0.00002   0.00035  -0.00009   0.00024   3.09219
   D119       1.06535   0.00000   0.00033  -0.00001   0.00028   1.06563
   D120       1.04441   0.00000  -0.00011   0.00095   0.00084   1.04525
   D121      -1.08123  -0.00001   0.00012   0.00013   0.00028  -1.08095
   D122      -3.10783   0.00001   0.00010   0.00020   0.00031  -3.10751
   D123       3.13515   0.00001   0.00023   0.00076   0.00101   3.13616
   D124       1.00951  -0.00001   0.00047  -0.00006   0.00045   1.00996
   D125      -1.01709   0.00001   0.00045   0.00002   0.00049  -1.01660
   D126       0.20622   0.00002  -0.00083   0.00076  -0.00004   0.20619
   D127      -2.92357   0.00000   0.00326  -0.00382  -0.00051  -2.92409
   D128       2.32767   0.00004  -0.00064   0.00164   0.00099   2.32866
   D129      -0.80213   0.00002   0.00346  -0.00295   0.00051  -0.80162
   D130      -1.91683  -0.00001  -0.00067   0.00139   0.00074  -1.91609
   D131       1.23656  -0.00003   0.00343  -0.00319   0.00026   1.23682
   D132      -3.12365  -0.00008  -0.00023  -0.00001  -0.00019  -3.12385
   D133       0.02357  -0.00008   0.00292  -0.00417  -0.00125   0.02233
   D134       0.00785  -0.00007  -0.00373   0.00391   0.00021   0.00806
   D135      -3.12811  -0.00006  -0.00058  -0.00026  -0.00084  -3.12895
   D136       3.12497   0.00006  -0.00112   0.00271   0.00155   3.12652
   D137      -0.00599   0.00003  -0.00347   0.00185  -0.00162  -0.00762
   D138      -0.00742   0.00004   0.00208  -0.00088   0.00117  -0.00625
   D139      -3.13839   0.00001  -0.00027  -0.00173  -0.00200  -3.14039
   D140      -0.00547   0.00006   0.00408  -0.00560  -0.00155  -0.00702
   D141       3.02975   0.00008   0.00676  -0.00415   0.00258   3.03233
   D142       3.13098   0.00006   0.00121  -0.00180  -0.00059   3.13039
   D143      -0.11699   0.00008   0.00389  -0.00036   0.00354  -0.11345
   D144       0.00434  -0.00001   0.00038  -0.00260  -0.00220   0.00214
   D145      -3.11581  -0.00007  -0.00490  -0.00174  -0.00661  -3.12242
   D146       3.13533   0.00003   0.00273  -0.00175   0.00097   3.13630
   D147       0.01519  -0.00003  -0.00255  -0.00089  -0.00344   0.01174
   D148       0.00063  -0.00004  -0.00269   0.00496   0.00228   0.00291
   D149      -3.03584   0.00005  -0.00588   0.00359  -0.00223  -3.03807
   D150       3.12107   0.00003   0.00252   0.00411   0.00663   3.12769
   D151       0.08460   0.00011  -0.00067   0.00274   0.00211   0.08671
   D152      -1.46347   0.00003  -0.00148   0.00105  -0.00075  -1.46422
   D153       0.32692   0.00018  -0.00116   0.00335   0.00218   0.32910
   D154       1.76133   0.00002  -0.00872  -0.00661  -0.01484   1.74650
   D155      -3.11395  -0.00021  -0.01510  -0.00765  -0.02277  -3.13672
   D156       1.55292  -0.00001   0.00196   0.00271   0.00433   1.55725
   D157      -2.93987   0.00015   0.00228   0.00501   0.00725  -2.93262
   D158      -1.50546  -0.00002  -0.00528  -0.00495  -0.00976  -1.51522
   D159      -0.09755  -0.00025  -0.01166  -0.00599  -0.01770  -0.11525
   D160       1.87093   0.00005   0.01113   0.01541   0.02686   1.89779
   D161       0.07685  -0.00012   0.01074   0.01304   0.02383   0.10068
   D162      -1.36387   0.00003   0.01843   0.02273   0.04080  -1.32306
   D163      -2.76899   0.00024   0.02518   0.02370   0.04889  -2.72010
   D164      -0.51323   0.00027   0.00519   0.00559   0.01108  -0.50215
   D165      -2.30731   0.00010   0.00480   0.00322   0.00805  -2.29926
   D166       2.53515   0.00025   0.01249   0.01291   0.02502   2.56018
   D167       1.13003   0.00046   0.01924   0.01388   0.03312   1.16315
   D168       0.92992   0.00001   0.01873   0.01409   0.03258   0.96251
   D169      -2.22988  -0.00004   0.02423   0.01397   0.03798  -2.19190
   D170       0.02122   0.00040  -0.00826   0.00614  -0.00223   0.01899
   D171      -3.12357   0.00028  -0.01498   0.01329  -0.00172  -3.12530
   D172      -3.10305   0.00045  -0.01347   0.00624  -0.00737  -3.11043
   D173       0.03534   0.00032  -0.02019   0.01339  -0.00687   0.02848
   D174      -1.18367   0.00008   0.00764   0.01538   0.02302  -1.16065
   D175       0.85995   0.00009   0.00598   0.01526   0.02124   0.88119
   D176       2.98615   0.00004   0.00383   0.01520   0.01903   3.00517
   D177       1.94066   0.00003   0.01287   0.01526   0.02813   1.96878
   D178      -2.29891   0.00004   0.01121   0.01514   0.02635  -2.27256
   D179      -0.17271  -0.00001   0.00906   0.01507   0.02414  -0.14858
   D180       0.60019   0.00003   0.02917   0.02556   0.05487   0.65506
   D181       2.98729   0.00009  -0.01261  -0.01854  -0.03126   2.95603
   D182       1.33473  -0.00006  -0.01262  -0.02146  -0.03403   1.30070
   D183      -1.69794   0.00033  -0.01358  -0.01780  -0.03153  -1.72947
   D184      -0.19937  -0.00034  -0.01120  -0.02253  -0.03370  -0.23307
   D185      -1.51136  -0.00029  -0.00190  -0.01118  -0.01300  -1.52436
   D186       0.51216  -0.00014   0.00363  -0.01195  -0.00832   0.50384
   D187       2.59184  -0.00030   0.00457  -0.01250  -0.00788   2.58396
   D188       1.63342  -0.00016   0.00480  -0.01832  -0.01351   1.61991
   D189      -2.62624  -0.00001   0.01034  -0.01908  -0.00883  -2.63507
   D190      -0.54656  -0.00017   0.01127  -0.01963  -0.00839  -0.55494
   D191       0.69854   0.00007  -0.01596  -0.02366  -0.03977   0.65877
   D192      -2.49894  -0.00001  -0.00603  -0.02243  -0.02857  -2.52751
   D193      -1.37387   0.00029  -0.01858  -0.02112  -0.03971  -1.41358
   D194       1.71184   0.00020  -0.00866  -0.01990  -0.02851   1.68333
   D195       2.86029  -0.00005  -0.02163  -0.02186  -0.04355   2.81674
   D196      -0.33719  -0.00014  -0.01170  -0.02064  -0.03235  -0.36954
   D197       1.11802   0.00033   0.02504   0.02860   0.05361   1.17163
   D198      -1.96382   0.00041   0.01440   0.02732   0.04164  -1.92217
   D199       0.01598  -0.00002  -0.00743  -0.00673  -0.01415   0.00183
   D200      -2.95067   0.00010  -0.01635   0.00498  -0.01137  -2.96204
   D201       3.10039  -0.00011   0.00285  -0.00553  -0.00268   3.09771
   D202       0.13374   0.00002  -0.00608   0.00619   0.00010   0.13384
   D203       2.00644   0.00010  -0.00605   0.00267  -0.00370   2.00273
   D204      -2.71804   0.00022  -0.01092   0.00247  -0.00845  -2.72649
   D205       0.34275   0.00019  -0.00190   0.00288   0.00094   0.34369
   D206      -1.22447   0.00007  -0.00666   0.00199  -0.00402  -1.22849
   D207      -2.25351  -0.00017  -0.01723  -0.01919  -0.03642  -2.28994
   D208      -0.16336  -0.00013  -0.01918  -0.01830  -0.03748  -0.20084
   D209       1.90839   0.00006  -0.01773  -0.01682  -0.03455   1.87384
   D210       1.06096  -0.00004  -0.02616  -0.00770  -0.03386   1.02710
   D211      -3.13207   0.00000  -0.02811  -0.00681  -0.03491   3.11620
   D212      -1.06032   0.00018  -0.02666  -0.00533  -0.03199  -1.09231
         Item               Value     Threshold  Converged?
 Maximum Force            0.001123     0.000450     NO 
 RMS     Force            0.000201     0.000300     YES
 Maximum Displacement     0.249762     0.001800     NO 
 RMS     Displacement     0.040427     0.001200     NO 
 Predicted change in Energy=-1.640261D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.260407    3.252132   -2.728217
      2          6           0        3.735068    1.854876   -3.150832
      3          6           0        2.387197    1.518582   -2.574887
      4          6           0        1.986832    0.581105   -1.632767
      5          7           0        1.211477    2.198648   -2.928368
      6          6           0        0.164993    1.662247   -2.210761
      7          7           0        0.603524    0.679005   -1.413286
      8          6           0        5.327838    1.184633    0.476225
      9          6           0        5.916477    0.128687    1.437060
     10          6           0        5.375592   -1.300050    1.172947
     11          6           0        3.873034   -1.364138    1.397976
     12          8           0        3.328160   -1.012100    2.477070
     13          8           0        3.147206   -1.779925    0.327416
     14          6           0       -0.158964    5.110353    2.570475
     15          6           0       -0.492460    4.001401    3.592181
     16          6           0       -0.776201    2.668049    2.950504
     17          6           0       -0.408858    2.112854    1.733417
     18          7           0       -1.522484    1.664437    3.589363
     19          6           0       -1.594367    0.565434    2.767051
     20          7           0       -0.927826    0.813327    1.633491
     21          6           0       -4.709807    3.703129   -1.159195
     22          6           0       -5.028030    2.410383   -1.942675
     23          6           0       -4.010366    1.333630   -1.682961
     24          6           0       -3.007452    1.239114   -0.732472
     25          7           0       -3.899700    0.154383   -2.438901
     26          6           0       -2.857940   -0.595268   -1.944450
     27          7           0       -2.301373    0.045240   -0.910603
     28          1           0        5.249762    3.434956   -3.163967
     29          1           0        4.348613    3.320504   -1.638054
     30          1           0        3.594866    4.057666   -3.067476
     31          1           0        4.442790    1.087950   -2.817864
     32          1           0        3.703776    1.792715   -4.248839
     33          1           0        2.592586   -0.140907   -1.108889
     34          1           0        1.146880    2.955150   -3.597059
     35          1           0       -0.854216    2.001725   -2.296472
     36          1           0        4.238980    1.261023    0.590301
     37          1           0        5.548253    0.928932   -0.569869
     38          1           0        5.757650    2.174437    0.678702
     39          1           0        7.010709    0.111371    1.339897
     40          1           0        5.684822    0.403837    2.473635
     41          1           0        5.599933   -1.622107    0.150453
     42          1           0        5.856641   -2.002560    1.867285
     43          1           0        0.731465    4.854450    1.982914
     44          1           0        0.046508    6.053486    3.089135
     45          1           0       -0.993213    5.275893    1.877788
     46          1           0        0.345368    3.897673    4.297450
     47          1           0       -1.363163    4.310246    4.189624
     48          1           0        0.195984    2.536841    0.949543
     49          1           0       -1.933456    1.736825    4.511611
     50          1           0       -2.117243   -0.352045    2.982576
     51          1           0       -4.715056    3.522505   -0.077462
     52          1           0       -3.728058    4.104575   -1.438468
     53          1           0       -5.462649    4.470218   -1.371290
     54          1           0       -5.065141    2.635345   -3.019005
     55          1           0       -6.031522    2.055754   -1.664321
     56          1           0       -2.754245    1.930588    0.051340
     57          1           0       -4.485763   -0.100195   -3.224089
     58          1           0       -2.523127   -1.542981   -2.331910
     59          8           0        0.842142   -1.332966    0.948941
     60          1           0        0.999680   -0.999341    1.856586
     61          1           0        2.052315   -1.641470    0.535489
     62          6           0       -2.867220   -3.117265    1.157363
     63          8           0       -2.344981   -2.053335    1.593154
     64          7           0       -2.107028   -4.144421    0.652436
     65          6           0       -0.648131   -4.088659    0.605596
     66          6           0       -0.112256   -3.421967   -0.670264
     67          8           0       -0.709252   -2.416436   -1.184040
     68          7           0        1.036840   -3.926420   -1.167992
     69          1           0       -0.286051   -3.456070    1.425992
     70          1           0       -0.239934   -5.098345    0.727317
     71          1           0       -2.574314   -4.971575    0.301876
     72          1           0        1.472198   -4.703450   -0.681476
     73          6           0        1.817839   -3.291396   -2.245826
     74          1           0        2.066915   -4.031031   -3.014205
     75          1           0        1.211759   -2.497571   -2.686089
     76          1           0        2.729818   -2.856548   -1.822493
     77          6           0       -4.371534   -3.335433    1.179204
     78          1           0       -4.712968   -3.402928    2.218899
     79          1           0       -4.862476   -2.465737    0.730118
     80          1           0       -4.685664   -4.240030    0.648022
     81         29           0       -0.648633   -0.527437    0.060734
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0958306      0.0750219      0.0639720
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5184.5566665312 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34109 LenP2D=  123981.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.45D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999952   -0.007981   -0.000789    0.005709 Ang=  -1.13 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47786669     A.U. after   19 cycles
            NFock= 19  Conv=0.41D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34109 LenP2D=  123981.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000091031    0.000138190    0.000114712
      3        6          -0.000210322   -0.000000266    0.000142873
      4        6          -0.000097847    0.000242147   -0.000043536
      5        7           0.000219716    0.000245282    0.000113893
      6        6          -0.000301332   -0.000374276   -0.000114956
      7        7           0.001103665    0.000053828    0.000531196
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000002296   -0.000113411   -0.000073410
     10        6           0.000166310    0.000705959   -0.000048937
     11        6          -0.000050086   -0.000972135   -0.000615148
     12        8          -0.000027062    0.000260220    0.000325022
     13        8          -0.000739303    0.000434454    0.000257174
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000015505    0.000111513    0.000040812
     16        6          -0.000504004    0.000142196    0.000232787
     17        6           0.000226763   -0.000272526   -0.000131854
     18        7           0.000329955   -0.000084945   -0.000438330
     19        6           0.000559303    0.000220726    0.000658272
     20        7          -0.000516244    0.000079363   -0.000306212
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000064600    0.000025599    0.000099814
     23        6          -0.000104585   -0.000215042    0.000091263
     24        6          -0.000244870   -0.000236134    0.000266623
     25        7           0.000153546    0.000171071   -0.000067995
     26        6          -0.000236677   -0.000324009    0.000026324
     27        7           0.001232341    0.001343891   -0.000497607
     28        1          -0.000036607    0.000059927   -0.000034021
     29        1          -0.000006564    0.000011813   -0.000074018
     30        1           0.000017328    0.000111840   -0.000014519
     31        1          -0.000034471    0.000026647   -0.000042107
     32        1           0.000036340   -0.000105666   -0.000010114
     33        1          -0.000146124   -0.000005046   -0.000033729
     34        1           0.000050513    0.000054622   -0.000087478
     35        1          -0.000000253    0.000050255   -0.000057233
     36        1           0.000052657   -0.000011669   -0.000061236
     37        1           0.000068348    0.000028495   -0.000025668
     38        1          -0.000020881    0.000005352    0.000024471
     39        1          -0.000019736    0.000020228    0.000036520
     40        1          -0.000050054    0.000070686    0.000003627
     41        1          -0.000047735    0.000019596    0.000016789
     42        1          -0.000034322   -0.000199435    0.000122810
     43        1           0.000031702    0.000016941    0.000061582
     44        1          -0.000014001    0.000010786    0.000009099
     45        1           0.000015341    0.000039966    0.000003971
     46        1          -0.000047294   -0.000034147   -0.000018798
     47        1          -0.000014616    0.000001821   -0.000027575
     48        1           0.000085618   -0.000158571   -0.000101361
     49        1           0.000072998    0.000037654   -0.000037464
     50        1          -0.000090243    0.000140471   -0.000155669
     51        1           0.000009597    0.000002906    0.000016680
     52        1           0.000032240   -0.000011706    0.000015946
     53        1          -0.000001437   -0.000020566   -0.000005137
     54        1          -0.000007237   -0.000018056    0.000040254
     55        1           0.000030209    0.000049043   -0.000034969
     56        1          -0.000216808   -0.000081108    0.000088204
     57        1          -0.000049017   -0.000017958   -0.000033685
     58        1          -0.000043282   -0.000010514   -0.000001636
     59        8           0.001430944    0.000903012   -0.001073501
     60        1          -0.000450658    0.000075395    0.000570474
     61        1           0.000237540   -0.000780233    0.000741628
     62        6           0.000282289    0.000968567   -0.000506237
     63        8           0.000217450    0.000049550    0.000327753
     64        7           0.000825572   -0.000497477    0.001358845
     65        6          -0.000579279   -0.000400123   -0.000227585
     66        6           0.000424107    0.000605498   -0.000653100
     67        8          -0.000699584   -0.000670108    0.001735968
     68        7          -0.000535115    0.000490631   -0.000653719
     69        1           0.000529924   -0.000244250   -0.000156641
     70        1           0.000187758    0.000072067    0.000186297
     71        1          -0.000133956   -0.000316159   -0.000491352
     72        1          -0.000001379   -0.000070099    0.000128433
     73        6           0.000597304   -0.000111978    0.000388923
     74        1          -0.000197885    0.000050314   -0.000095704
     75        1          -0.000058501   -0.000011912   -0.000065802
     76        1          -0.000039871    0.000160336   -0.000399763
     77        6          -0.000230540    0.000114285    0.000103611
     78        1          -0.000110462    0.000105971    0.000003068
     79        1           0.000000103    0.000170552   -0.000098299
     80        1           0.000136551    0.000066240    0.000067170
     81       29          -0.002426855   -0.001968607   -0.001347062
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002426855 RMS     0.000410733

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001661579 RMS     0.000228386
 Search for a local minimum.
 Step number  18 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18
 DE= -1.03D-04 DEPred=-1.64D-04 R= 6.29D-01
 TightC=F SS=  1.41D+00  RLast= 2.94D-01 DXNew= 3.4241D+00 8.8305D-01
 Trust test= 6.29D-01 RLast= 2.94D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00096   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00251   0.00290   0.00395   0.00479   0.00524
     Eigenvalues ---    0.00637   0.00744   0.00793   0.00819   0.00915
     Eigenvalues ---    0.01090   0.01143   0.01269   0.01313   0.01384
     Eigenvalues ---    0.01399   0.01457   0.01580   0.01675   0.01716
     Eigenvalues ---    0.01794   0.01825   0.01830   0.01832   0.01900
     Eigenvalues ---    0.01934   0.01959   0.01998   0.02039   0.02091
     Eigenvalues ---    0.02112   0.02209   0.02246   0.02263   0.02299
     Eigenvalues ---    0.02316   0.02428   0.02448   0.02733   0.03225
     Eigenvalues ---    0.03352   0.03485   0.03646   0.03900   0.03971
     Eigenvalues ---    0.04204   0.04249   0.04414   0.04717   0.04819
     Eigenvalues ---    0.05122   0.05186   0.05370   0.05381   0.05384
     Eigenvalues ---    0.05391   0.05394   0.05411   0.05450   0.05494
     Eigenvalues ---    0.05511   0.05522   0.05523   0.05737   0.06098
     Eigenvalues ---    0.06755   0.06892   0.07463   0.07475   0.07674
     Eigenvalues ---    0.07754   0.08019   0.08309   0.08874   0.09121
     Eigenvalues ---    0.09249   0.09373   0.09466   0.09560   0.09885
     Eigenvalues ---    0.10133   0.10868   0.11929   0.12231   0.12551
     Eigenvalues ---    0.12654   0.12786   0.12881   0.13051   0.13267
     Eigenvalues ---    0.13545   0.13940   0.14400   0.15576   0.15857
     Eigenvalues ---    0.15876   0.15970   0.15989   0.15994   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16008   0.16010   0.16019   0.16030   0.16064
     Eigenvalues ---    0.16111   0.16157   0.16323   0.16925   0.17439
     Eigenvalues ---    0.17825   0.18481   0.18861   0.20698   0.21426
     Eigenvalues ---    0.21599   0.21969   0.22222   0.22445   0.22604
     Eigenvalues ---    0.22823   0.22906   0.23096   0.23540   0.23667
     Eigenvalues ---    0.23835   0.24429   0.24862   0.25034   0.25227
     Eigenvalues ---    0.25247   0.25799   0.26431   0.27017   0.27213
     Eigenvalues ---    0.27628   0.28072   0.28088   0.28229   0.28482
     Eigenvalues ---    0.29993   0.30406   0.31402   0.31525   0.31605
     Eigenvalues ---    0.31759   0.33607   0.33655   0.33658   0.33664
     Eigenvalues ---    0.33667   0.33816   0.33838   0.33868   0.33900
     Eigenvalues ---    0.33912   0.33969   0.33980   0.33999   0.34032
     Eigenvalues ---    0.34047   0.34054   0.34086   0.34101   0.34106
     Eigenvalues ---    0.34166   0.34168   0.34177   0.34179   0.34188
     Eigenvalues ---    0.34223   0.34234   0.34248   0.34289   0.34518
     Eigenvalues ---    0.34659   0.35343   0.35979   0.36139   0.36285
     Eigenvalues ---    0.36332   0.36360   0.36395   0.36508   0.39267
     Eigenvalues ---    0.39522   0.40229   0.42380   0.42609   0.42770
     Eigenvalues ---    0.45135   0.45185   0.45379   0.45528   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45730   0.48202   0.48676
     Eigenvalues ---    0.49210   0.49412   0.51728   0.53549   0.54865
     Eigenvalues ---    0.54928   0.55500   0.55620   0.71941   0.77876
     Eigenvalues ---    0.795901000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-6.84482984D-05.
 DidBck=T Rises=F RFO-DIIS coefs:    0.55153    1.25392   -0.58148   -0.40740    0.18342
 Iteration  1 RMS(Cart)=  0.02432582 RMS(Int)=  0.00012692
 Iteration  2 RMS(Cart)=  0.00025785 RMS(Int)=  0.00004767
 Iteration  3 RMS(Cart)=  0.00000015 RMS(Int)=  0.00004767
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00000   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00028   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166  -0.00016   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299  -0.00006   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00010   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695  -0.00005   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00014   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00006   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00005   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00005   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913  -0.00002   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00015   0.00000   0.00000   0.00000  -0.89220
    R1        2.93176   0.00011   0.00024   0.00000   0.00023   2.93199
    R2        2.07192   0.00004  -0.00001   0.00005   0.00007   2.07199
    R3        2.07088  -0.00007  -0.00001  -0.00007  -0.00009   2.07079
    R4        2.07606  -0.00009   0.00007  -0.00017  -0.00012   2.07594
    R5        2.84186  -0.00009   0.00019  -0.00011   0.00004   2.84191
    R6        2.07002   0.00003   0.00016  -0.00007   0.00009   2.07011
    R7        2.07910   0.00003  -0.00010   0.00010   0.00000   2.07909
    R8        2.62308  -0.00009   0.00030  -0.00018   0.00014   2.62322
    R9        2.65219   0.00004  -0.00007   0.00005  -0.00004   2.65215
   R10        2.65323   0.00032   0.00010   0.00041   0.00050   2.65373
   R11        2.03765   0.00005   0.00004   0.00014   0.00017   2.03783
   R12        2.60331  -0.00028   0.00013  -0.00031  -0.00021   2.60310
   R13        1.91191   0.00000   0.00001  -0.00001   0.00000   1.91191
   R14        2.53184   0.00008  -0.00001   0.00005   0.00003   2.53187
   R15        2.03651  -0.00003  -0.00004   0.00002  -0.00002   2.03649
   R16        4.30764  -0.00086   0.00268  -0.00229   0.00038   4.30801
   R17        2.91822   0.00012  -0.00017   0.00035   0.00017   2.91839
   R18        2.07394   0.00004   0.00002   0.00004   0.00005   2.07399
   R19        2.07722   0.00002  -0.00001  -0.00002  -0.00004   2.07718
   R20        2.07479   0.00001   0.00003   0.00007   0.00011   2.07489
   R21        2.92975   0.00002  -0.00024   0.00078   0.00053   2.93028
   R22        2.07619   0.00002  -0.00005   0.00005   0.00000   2.07619
   R23        2.07342  -0.00001   0.00004  -0.00005   0.00000   2.07341
   R24        2.87364  -0.00015  -0.00010  -0.00001  -0.00012   2.87353
   R25        2.06970  -0.00001   0.00009  -0.00014  -0.00005   2.06965
   R26        2.07615  -0.00009  -0.00009  -0.00019  -0.00028   2.07587
   R27        2.37930   0.00024   0.00026   0.00053   0.00079   2.38009
   R28        2.56739  -0.00024  -0.00021  -0.00088  -0.00109   2.56630
   R29        2.12226   0.00062   0.00094   0.00291   0.00384   2.12611
   R30        2.91831   0.00002  -0.00015  -0.00001  -0.00016   2.91815
   R31        2.07318  -0.00006   0.00002  -0.00009  -0.00007   2.07310
   R32        2.07072   0.00000   0.00002   0.00000   0.00001   2.07073
   R33        2.07284  -0.00001  -0.00003   0.00001  -0.00001   2.07283
   R34        2.84721   0.00001  -0.00009  -0.00004  -0.00012   2.84709
   R35        2.07880   0.00001  -0.00007   0.00004  -0.00003   2.07877
   R36        2.07908  -0.00003   0.00015  -0.00006   0.00009   2.07918
   R37        2.62154   0.00003  -0.00015  -0.00018  -0.00032   2.62122
   R38        2.65392   0.00030  -0.00015   0.00014  -0.00002   2.65389
   R39        2.65107   0.00006   0.00004   0.00010   0.00015   2.65122
   R40        2.03535   0.00008   0.00002   0.00010   0.00012   2.03546
   R41        2.59738  -0.00020   0.00007  -0.00045  -0.00037   2.59700
   R42        1.91290  -0.00001   0.00000   0.00000   0.00000   1.91290
   R43        2.52877   0.00037  -0.00005   0.00068   0.00063   2.52940
   R44        2.03672   0.00004  -0.00007  -0.00006  -0.00013   2.03659
   R45        3.94096  -0.00033   0.00147  -0.00235  -0.00087   3.94008
   R46        2.91918  -0.00006   0.00004   0.00005   0.00009   2.91927
   R47        2.07250   0.00002  -0.00003   0.00004   0.00002   2.07253
   R48        2.07266  -0.00003   0.00002  -0.00001  -0.00001   2.07265
   R49        2.07025   0.00002  -0.00002   0.00001   0.00001   2.07026
   R50        2.84245   0.00001   0.00018  -0.00019  -0.00003   2.84242
   R51        2.07910  -0.00003  -0.00007  -0.00001  -0.00007   2.07903
   R52        2.07890   0.00003   0.00004   0.00006   0.00010   2.07900
   R53        2.61725   0.00008   0.00008  -0.00024  -0.00017   2.61708
   R54        2.65526   0.00025  -0.00018   0.00046   0.00028   2.65554
   R55        2.64266   0.00021   0.00007   0.00008   0.00013   2.64278
   R56        2.03232   0.00019  -0.00011   0.00019   0.00008   2.03240
   R57        2.59913   0.00003  -0.00010  -0.00006  -0.00016   2.59897
   R58        1.91301  -0.00001   0.00000  -0.00002  -0.00001   1.91300
   R59        2.52747  -0.00029   0.00015  -0.00018  -0.00003   2.52744
   R60        2.03563   0.00000  -0.00005  -0.00003  -0.00008   2.03556
   R61        3.78087   0.00017   0.00095   0.00047   0.00140   3.78228
   R62        1.85149   0.00064   0.00011   0.00048   0.00060   1.85209
   R63        2.48600  -0.00015  -0.00127  -0.00605  -0.00731   2.47869
   R64        3.61536  -0.00012   0.00027   0.00005   0.00032   3.61568
   R65        2.38629   0.00043   0.00017  -0.00007   0.00012   2.38641
   R66        2.59649  -0.00129   0.00075  -0.00096  -0.00025   2.59625
   R67        2.87278  -0.00021  -0.00007   0.00002  -0.00005   2.87273
   R68        5.19392   0.00094   0.00286   0.04635   0.04927   5.24319
   R69        2.76035   0.00028  -0.00028   0.00162   0.00128   2.76163
   R70        1.91360  -0.00007   0.00002  -0.00012  -0.00010   1.91351
   R71        2.90272   0.00006   0.00096  -0.00021   0.00069   2.90341
   R72        2.07381  -0.00027  -0.00089  -0.00063  -0.00152   2.07229
   R73        2.07087   0.00002  -0.00006  -0.00002  -0.00009   2.07079
   R74        2.41372   0.00021  -0.00005  -0.00001  -0.00006   2.41366
   R75        2.55122   0.00073   0.00006   0.00008   0.00014   2.55136
   R76        4.27657  -0.00022   0.00220  -0.00494  -0.00272   4.27385
   R77        1.91787  -0.00002  -0.00004   0.00010   0.00006   1.91793
   R78        2.78691  -0.00010   0.00027  -0.00034  -0.00008   2.78683
   R79        2.06967   0.00013  -0.00014   0.00017   0.00003   2.06970
   R80        2.06259   0.00000   0.00020  -0.00006   0.00014   2.06273
   R81        2.07010  -0.00015  -0.00006   0.00009   0.00003   2.07012
   R82        2.07190  -0.00001  -0.00023  -0.00010  -0.00032   2.07158
   R83        2.06929  -0.00013   0.00023   0.00002   0.00024   2.06954
   R84        2.06934   0.00006  -0.00003  -0.00012  -0.00015   2.06919
    A1        1.92567  -0.00007   0.00006  -0.00043  -0.00038   1.92528
    A2        1.93311   0.00001  -0.00018   0.00010  -0.00008   1.93303
    A3        1.95101  -0.00009   0.00018  -0.00060  -0.00041   1.95059
    A4        1.88844   0.00002   0.00002   0.00017   0.00017   1.88862
    A5        1.87723   0.00008  -0.00001   0.00051   0.00049   1.87772
    A6        1.88622   0.00005  -0.00006   0.00030   0.00025   1.88647
    A7        1.98294  -0.00003   0.00015   0.00037   0.00046   1.98340
    A8        1.90602   0.00001   0.00048  -0.00015   0.00035   1.90637
    A9        1.90962  -0.00004  -0.00048  -0.00041  -0.00088   1.90873
   A10        1.88188   0.00005   0.00000   0.00032   0.00034   1.88222
   A11        1.92206  -0.00001  -0.00024  -0.00019  -0.00041   1.92165
   A12        1.85686   0.00002   0.00011   0.00006   0.00016   1.85702
   A13        2.30431   0.00014  -0.00009   0.00004  -0.00002   2.30429
   A14        2.14840  -0.00013   0.00002   0.00009   0.00007   2.14846
   A15        1.83028  -0.00001   0.00005  -0.00009  -0.00003   1.83024
   A16        1.92110  -0.00010   0.00000  -0.00017  -0.00020   1.92090
   A17        2.23948  -0.00009  -0.00018  -0.00047  -0.00065   2.23883
   A18        2.12261   0.00019   0.00020   0.00065   0.00085   2.12345
   A19        1.89283   0.00016  -0.00012   0.00040   0.00027   1.89310
   A20        2.19231  -0.00006   0.00002  -0.00014  -0.00011   2.19219
   A21        2.19805  -0.00010   0.00009  -0.00026  -0.00016   2.19789
   A22        1.92535  -0.00004   0.00022  -0.00033  -0.00010   1.92524
   A23        2.15837   0.00003  -0.00015   0.00023   0.00007   2.15844
   A24        2.19947   0.00002  -0.00008   0.00010   0.00002   2.19950
   A25        1.85522  -0.00001  -0.00013   0.00019   0.00006   1.85528
   A26        2.22105  -0.00039  -0.00044  -0.00240  -0.00278   2.21826
   A27        2.20621   0.00040   0.00053   0.00230   0.00274   2.20895
   A28        1.94025   0.00006   0.00003   0.00030   0.00033   1.94058
   A29        1.93546  -0.00001   0.00012  -0.00031  -0.00019   1.93527
   A30        1.93102  -0.00004   0.00004   0.00027   0.00031   1.93133
   A31        1.89026  -0.00006  -0.00017  -0.00040  -0.00057   1.88969
   A32        1.88229   0.00001  -0.00006  -0.00004  -0.00010   1.88219
   A33        1.88254   0.00004   0.00004   0.00017   0.00020   1.88274
   A34        1.97270  -0.00011  -0.00053   0.00032  -0.00021   1.97249
   A35        1.91282   0.00009   0.00001   0.00029   0.00030   1.91312
   A36        1.91332   0.00004   0.00021  -0.00020   0.00001   1.91333
   A37        1.89429   0.00002   0.00000   0.00024   0.00024   1.89452
   A38        1.89482   0.00001   0.00046  -0.00041   0.00005   1.89487
   A39        1.87316  -0.00004  -0.00013  -0.00027  -0.00040   1.87276
   A40        1.93730  -0.00038  -0.00004  -0.00102  -0.00107   1.93623
   A41        1.93753   0.00004   0.00011  -0.00060  -0.00049   1.93703
   A42        1.90588   0.00003   0.00001   0.00010   0.00011   1.90599
   A43        1.90514   0.00013   0.00007  -0.00016  -0.00009   1.90505
   A44        1.88827   0.00019  -0.00015   0.00075   0.00061   1.88888
   A45        1.88841   0.00000   0.00000   0.00103   0.00102   1.88944
   A46        2.14438  -0.00008  -0.00017  -0.00010  -0.00028   2.14410
   A47        2.00885  -0.00016  -0.00034   0.00073   0.00038   2.00923
   A48        2.12906   0.00025   0.00025  -0.00020   0.00005   2.12911
   A49        1.91466   0.00031   0.00102  -0.00155  -0.00054   1.91412
   A50        1.94132  -0.00005   0.00022  -0.00021   0.00001   1.94133
   A51        1.92346   0.00000  -0.00006  -0.00002  -0.00007   1.92339
   A52        1.94113  -0.00004  -0.00012  -0.00006  -0.00019   1.94094
   A53        1.87766   0.00001   0.00019   0.00002   0.00022   1.87789
   A54        1.89050   0.00004  -0.00011   0.00018   0.00007   1.89057
   A55        1.88770   0.00003  -0.00012   0.00009  -0.00003   1.88766
   A56        1.97619   0.00002  -0.00027  -0.00013  -0.00038   1.97581
   A57        1.90435  -0.00010   0.00012   0.00007   0.00018   1.90453
   A58        1.90561   0.00004   0.00009  -0.00027  -0.00018   1.90543
   A59        1.91031   0.00003  -0.00003   0.00050   0.00046   1.91078
   A60        1.90779  -0.00001   0.00004  -0.00016  -0.00012   1.90767
   A61        1.85571   0.00002   0.00006   0.00000   0.00006   1.85577
   A62        2.31577  -0.00010   0.00009  -0.00025  -0.00015   2.31561
   A63        2.13975   0.00010  -0.00009   0.00030   0.00021   2.13996
   A64        1.82741   0.00000  -0.00002   0.00009   0.00006   1.82747
   A65        1.91268  -0.00013   0.00021  -0.00009   0.00013   1.91281
   A66        2.25193   0.00004  -0.00019  -0.00034  -0.00054   2.25139
   A67        2.11829   0.00008  -0.00002   0.00032   0.00029   2.11859
   A68        1.90396   0.00016  -0.00011   0.00027   0.00014   1.90411
   A69        2.18840  -0.00001   0.00000   0.00014   0.00014   2.18855
   A70        2.19078  -0.00015   0.00012  -0.00046  -0.00034   2.19044
   A71        1.90988  -0.00022   0.00021  -0.00026  -0.00004   1.90984
   A72        2.19739   0.00032  -0.00056   0.00020  -0.00036   2.19703
   A73        2.17577  -0.00009   0.00039  -0.00001   0.00038   2.17614
   A74        1.87080   0.00019  -0.00030   0.00008  -0.00025   1.87055
   A75        2.21397   0.00026   0.00063   0.00053   0.00112   2.21509
   A76        2.19744  -0.00045  -0.00038  -0.00075  -0.00118   2.19625
   A77        1.94061  -0.00001  -0.00013   0.00001  -0.00013   1.94048
   A78        1.94073   0.00003   0.00005   0.00020   0.00026   1.94099
   A79        1.92433   0.00000   0.00005  -0.00006  -0.00002   1.92431
   A80        1.89200   0.00000  -0.00001   0.00000  -0.00001   1.89199
   A81        1.87862   0.00000   0.00001  -0.00003  -0.00004   1.87858
   A82        1.88550  -0.00002   0.00004  -0.00012  -0.00008   1.88541
   A83        1.95209   0.00009   0.00047  -0.00022   0.00021   1.95229
   A84        1.90923  -0.00008  -0.00011   0.00035   0.00024   1.90946
   A85        1.90641   0.00005  -0.00017  -0.00006  -0.00020   1.90621
   A86        1.91570  -0.00001  -0.00026   0.00027   0.00001   1.91571
   A87        1.92058  -0.00006   0.00019  -0.00039  -0.00019   1.92040
   A88        1.85738   0.00001  -0.00015   0.00008  -0.00008   1.85730
   A89        2.28799   0.00018   0.00028  -0.00009   0.00017   2.28816
   A90        2.16661  -0.00015  -0.00019   0.00013  -0.00005   2.16656
   A91        1.82855  -0.00003  -0.00011  -0.00002  -0.00012   1.82843
   A92        1.91395  -0.00017   0.00024  -0.00017   0.00007   1.91403
   A93        2.24822   0.00017  -0.00038  -0.00006  -0.00043   2.24778
   A94        2.12101  -0.00001   0.00013   0.00023   0.00036   2.12136
   A95        1.90041   0.00002   0.00003   0.00005   0.00008   1.90049
   A96        2.19290   0.00000  -0.00002  -0.00005  -0.00008   2.19282
   A97        2.18985  -0.00002   0.00000   0.00000   0.00001   2.18985
   A98        1.90928  -0.00004   0.00022  -0.00024  -0.00002   1.90926
   A99        2.19645   0.00005  -0.00020   0.00004  -0.00017   2.19628
   A100       2.17732  -0.00001   0.00004   0.00021   0.00024   2.17756
   A101       1.87255   0.00022  -0.00037   0.00036   0.00000   1.87255
   A102       2.21380  -0.00091   0.00188  -0.00207  -0.00022   2.21359
   A103       2.19192   0.00068  -0.00136   0.00187   0.00051   2.19243
   A104       1.79578  -0.00050  -0.00189  -0.00279  -0.00471   1.79107
   A105       1.99545  -0.00001   0.00022   0.00043   0.00062   1.99607
   A106       2.30452   0.00043   0.00252   0.00067   0.00317   2.30769
   A107       2.12687   0.00015   0.00202  -0.00123   0.00090   2.12777
   A108       2.12374   0.00032  -0.00055   0.00053  -0.00010   2.12364
   A109       2.03250  -0.00047  -0.00133   0.00061  -0.00081   2.03169
   A110       2.13009   0.00031   0.00294  -0.00558  -0.00246   2.12763
   A111       2.13628   0.00074   0.00134  -0.00130   0.00010   2.13638
   A112       2.07435  -0.00026  -0.00082   0.00073  -0.00012   2.07424
   A113       2.07255  -0.00048  -0.00052   0.00057   0.00002   2.07257
   A114       1.97320   0.00067  -0.00255   0.00064  -0.00191   1.97130
   A115       1.90452  -0.00016   0.00055  -0.00137  -0.00076   1.90375
   A116       1.91059  -0.00067  -0.00092  -0.00011  -0.00109   1.90950
   A117       1.82931  -0.00018   0.00322   0.00017   0.00338   1.83270
   A118       1.94143   0.00014  -0.00018  -0.00009  -0.00030   1.94113
   A119       1.90199   0.00022   0.00018   0.00075   0.00093   1.90292
   A120       2.10916  -0.00074   0.00006  -0.00054  -0.00043   2.10873
   A121       2.02749   0.00047   0.00061   0.00044   0.00101   2.02850
   A122       2.14562   0.00027  -0.00072   0.00053  -0.00023   2.14539
   A123       2.00793   0.00166   0.00146   0.00342   0.00480   2.01273
   A124       2.06515  -0.00009   0.00032  -0.00009   0.00022   2.06537
   A125       2.16434   0.00000   0.00042   0.00009   0.00050   2.16484
   A126       2.04076   0.00011   0.00000   0.00036   0.00036   2.04112
   A127       1.92026   0.00003  -0.00105  -0.00039  -0.00145   1.91881
   A128       1.89010   0.00011   0.00010   0.00066   0.00075   1.89085
   A129       1.90643   0.00037   0.00119   0.00147   0.00266   1.90910
   A130       1.91182  -0.00007  -0.00020   0.00035   0.00015   1.91197
   A131       1.92823  -0.00036  -0.00009  -0.00259  -0.00268   1.92555
   A132       1.90652  -0.00008   0.00008   0.00058   0.00065   1.90717
   A133       1.90775  -0.00022  -0.00035   0.00024  -0.00011   1.90764
   A134       1.90052   0.00008  -0.00032  -0.00003  -0.00035   1.90017
   A135       1.97735   0.00017   0.00008  -0.00018  -0.00010   1.97725
   A136       1.87358   0.00012  -0.00004   0.00004   0.00000   1.87358
   A137       1.89632  -0.00006   0.00067   0.00011   0.00078   1.89710
   A138       1.90556  -0.00010  -0.00004  -0.00017  -0.00021   1.90535
   A139       1.79358   0.00002   0.00014   0.00127   0.00154   1.79511
   A140       1.55914   0.00028  -0.00143  -0.00126  -0.00251   1.55662
   A141       1.66596   0.00029  -0.00031   0.00092   0.00039   1.66634
   A142       3.02656   0.00015  -0.00097   0.00150   0.00006   3.02663
   A143       1.67178   0.00030   0.00191   0.00943   0.01117   1.68295
   A144       1.64238   0.00015   0.00002  -0.00065  -0.00060   1.64178
   A145       1.59569  -0.00040  -0.00155  -0.00038  -0.00189   1.59380
   A146       1.42410  -0.00012  -0.00028  -0.00587  -0.00606   1.41804
   A147       1.49046  -0.00017  -0.00062  -0.00039  -0.00079   1.48968
   A148       1.52053  -0.00023  -0.00092   0.00012  -0.00068   1.51985
   A149       1.55912  -0.00037   0.00253   0.00132   0.00363   1.56275
   A150       1.49551   0.00028   0.00268   0.00023   0.00297   1.49848
   A151       1.39665  -0.00022  -0.00179  -0.00479  -0.00664   1.39001
   A152       3.10043   0.00023   0.00496   0.00647   0.01142   3.11185
   A153       3.46535   0.00033   0.00206   0.01070   0.01271   3.47806
   A154       3.22509   0.00056  -0.00173  -0.00034  -0.00212   3.22297
   A155       3.32600  -0.00013   0.01100  -0.01323  -0.00222   3.32378
   A156       3.12255   0.00000   0.00127   0.00111   0.00234   3.12489
   A157       3.25962  -0.00013  -0.00192  -0.00100  -0.00287   3.25676
    D1        3.12628   0.00004   0.00084   0.00092   0.00175   3.12803
    D2        1.02488  -0.00002   0.00040   0.00037   0.00077   1.02564
    D3       -1.00106  -0.00002   0.00027   0.00062   0.00087  -1.00019
    D4        1.03573   0.00005   0.00090   0.00092   0.00184   1.03757
    D5       -1.06567  -0.00001   0.00046   0.00037   0.00085  -1.06482
    D6       -3.09162  -0.00001   0.00033   0.00061   0.00096  -3.09066
    D7       -1.06881   0.00004   0.00098   0.00087   0.00185  -1.06696
    D8        3.11297  -0.00002   0.00054   0.00033   0.00086   3.11384
    D9        1.08703  -0.00002   0.00042   0.00057   0.00097   1.08800
   D10       -1.95145  -0.00003  -0.00003   0.00556   0.00552  -1.94593
   D11        1.16524   0.00000  -0.00149   0.00806   0.00655   1.17180
   D12        0.16352   0.00001   0.00067   0.00584   0.00650   0.17002
   D13       -3.00297   0.00004  -0.00079   0.00833   0.00753  -2.99544
   D14        2.18270   0.00005   0.00067   0.00598   0.00666   2.18936
   D15       -0.98380   0.00008  -0.00079   0.00848   0.00769  -0.97610
   D16        3.12159  -0.00009   0.00050   0.00033   0.00082   3.12240
   D17       -0.01813   0.00001  -0.00171  -0.00072  -0.00243  -0.02056
   D18        0.00158  -0.00012   0.00177  -0.00184  -0.00008   0.00150
   D19       -3.13814  -0.00001  -0.00044  -0.00289  -0.00333  -3.14146
   D20       -3.12547   0.00009   0.00090  -0.00130  -0.00038  -3.12586
   D21        0.01531   0.00006   0.00021   0.00087   0.00108   0.01639
   D22       -0.00302   0.00012  -0.00022   0.00062   0.00041  -0.00261
   D23        3.13776   0.00008  -0.00091   0.00279   0.00187   3.13964
   D24        0.00047   0.00007  -0.00269   0.00239  -0.00029   0.00019
   D25       -3.10247   0.00009  -0.00075  -0.00015  -0.00091  -3.10337
   D26        3.14034  -0.00002  -0.00065   0.00336   0.00271  -3.14014
   D27        0.03740  -0.00001   0.00128   0.00081   0.00209   0.03948
   D28        0.00350  -0.00008  -0.00148   0.00087  -0.00062   0.00288
   D29       -3.13722  -0.00003  -0.00036   0.00146   0.00109  -3.13613
   D30       -3.13728  -0.00004  -0.00079  -0.00131  -0.00209  -3.13937
   D31        0.00519   0.00001   0.00033  -0.00072  -0.00038   0.00481
   D32       -0.00243   0.00000   0.00252  -0.00197   0.00055  -0.00188
   D33        3.10094  -0.00004   0.00061   0.00041   0.00101   3.10194
   D34        3.13826  -0.00005   0.00137  -0.00258  -0.00120   3.13705
   D35       -0.04156  -0.00009  -0.00054  -0.00020  -0.00075  -0.04231
   D36        1.77954  -0.00019  -0.00608  -0.00275  -0.00885   1.77069
   D37       -2.86210   0.00002  -0.00636  -0.00370  -0.01002  -2.87212
   D38        0.16147   0.00015  -0.00444  -0.00270  -0.00715   0.15431
   D39       -2.21883  -0.00011  -0.01517  -0.04494  -0.06017  -2.27900
   D40       -1.34301  -0.00019  -0.00735  -0.00386  -0.01119  -1.35420
   D41       -1.31595  -0.00015  -0.00376  -0.00571  -0.00949  -1.32545
   D42        0.32560   0.00006  -0.00404  -0.00666  -0.01067   0.31493
   D43       -2.93403   0.00019  -0.00212  -0.00566  -0.00780  -2.94183
   D44        0.96886  -0.00008  -0.01285  -0.04790  -0.06082   0.90805
   D45        1.84468  -0.00015  -0.00504  -0.00683  -0.01183   1.83285
   D46        1.07863  -0.00004   0.00046   0.00119   0.00165   1.08028
   D47       -3.08930  -0.00002   0.00011   0.00192   0.00203  -3.08727
   D48       -1.03766   0.00000   0.00008   0.00165   0.00173  -1.03594
   D49       -1.02538   0.00001   0.00058   0.00170   0.00228  -1.02310
   D50        1.08987   0.00002   0.00022   0.00244   0.00265   1.09253
   D51        3.14151   0.00004   0.00019   0.00216   0.00235  -3.13932
   D52       -3.11356  -0.00001   0.00043   0.00152   0.00194  -3.11161
   D53       -0.99831   0.00000   0.00007   0.00225   0.00232  -0.99598
   D54        1.05333   0.00003   0.00004   0.00197   0.00202   1.05535
   D55       -1.09189   0.00009  -0.00190   0.01205   0.01015  -1.08174
   D56        1.03042   0.00002  -0.00177   0.01072   0.00896   1.03937
   D57        3.11101   0.00007  -0.00170   0.01169   0.00999   3.12100
   D58        3.06559   0.00004  -0.00156   0.01130   0.00973   3.07532
   D59       -1.09529  -0.00003  -0.00143   0.00997   0.00854  -1.08675
   D60        0.98531   0.00002  -0.00136   0.01093   0.00957   0.99488
   D61        1.03483   0.00007  -0.00166   0.01171   0.01006   1.04489
   D62       -3.12605   0.00000  -0.00152   0.01039   0.00886  -3.11718
   D63       -1.04545   0.00005  -0.00145   0.01135   0.00990  -1.03556
   D64       -0.96402  -0.00022   0.00256  -0.01707  -0.01451  -0.97853
   D65        2.13299  -0.00003  -0.00451  -0.00628  -0.01079   2.12220
   D66       -3.10518  -0.00010   0.00241  -0.01553  -0.01312  -3.11829
   D67       -0.00817   0.00008  -0.00467  -0.00473  -0.00940  -0.01757
   D68        1.12680  -0.00028   0.00246  -0.01709  -0.01463   1.11217
   D69       -2.05938  -0.00010  -0.00462  -0.00629  -0.01091  -2.07029
   D70       -2.98803  -0.00016  -0.00109  -0.00098  -0.00207  -2.99010
   D71        0.10941   0.00002  -0.00812   0.00972   0.00160   0.11101
   D72       -0.05035  -0.00033  -0.00905   0.00264  -0.00643  -0.05678
   D73        2.33420  -0.00052  -0.01082   0.00605  -0.00475   2.32945
   D74       -1.05233   0.00001   0.00085  -0.00114  -0.00028  -1.05262
   D75        1.07972  -0.00001   0.00071  -0.00054   0.00018   1.07991
   D76        3.10112  -0.00002   0.00091  -0.00065   0.00026   3.10138
   D77       -3.13326   0.00002   0.00050  -0.00102  -0.00052  -3.13378
   D78       -1.00121   0.00000   0.00037  -0.00042  -0.00006  -1.00126
   D79        1.02019  -0.00001   0.00056  -0.00053   0.00002   1.02021
   D80        1.05656   0.00000   0.00078  -0.00109  -0.00031   1.05625
   D81       -3.09457  -0.00002   0.00064  -0.00049   0.00016  -3.09441
   D82       -1.07317  -0.00002   0.00084  -0.00060   0.00023  -1.07294
   D83        0.41711  -0.00012  -0.00769  -0.00692  -0.01462   0.40249
   D84       -2.75282  -0.00006  -0.00870   0.00126  -0.00744  -2.76026
   D85       -1.71162  -0.00003  -0.00764  -0.00729  -0.01493  -1.72654
   D86        1.40164   0.00003  -0.00864   0.00090  -0.00775   1.39389
   D87        2.54562  -0.00007  -0.00772  -0.00747  -0.01520   2.53042
   D88       -0.62431   0.00000  -0.00873   0.00071  -0.00802  -0.63233
   D89        3.12529  -0.00028   0.00179  -0.00253  -0.00076   3.12453
   D90        0.00955  -0.00006   0.00183   0.00214   0.00397   0.01352
   D91        0.00837  -0.00033   0.00266  -0.00966  -0.00701   0.00136
   D92       -3.10736  -0.00011   0.00271  -0.00499  -0.00228  -3.10965
   D93       -3.12695   0.00025  -0.00263   0.00397   0.00136  -3.12560
   D94        0.00507   0.00004  -0.00205  -0.00128  -0.00333   0.00174
   D95       -0.00689   0.00029  -0.00339   0.01019   0.00681  -0.00009
   D96        3.12513   0.00009  -0.00282   0.00493   0.00212   3.12725
   D97       -0.00690   0.00026  -0.00098   0.00569   0.00472  -0.00218
   D98       -3.10294   0.00029   0.00248   0.00908   0.01156  -3.09138
   D99        3.11117   0.00005  -0.00102   0.00143   0.00041   3.11157
   D100       0.01512   0.00008   0.00243   0.00482   0.00725   0.02237
   D101       0.00288  -0.00014   0.00294  -0.00709  -0.00416  -0.00128
   D102      -3.12134  -0.00020  -0.00002  -0.00239  -0.00241  -3.12375
   D103      -3.12913   0.00006   0.00236  -0.00183   0.00053  -3.12860
   D104       0.02983   0.00000  -0.00059   0.00288   0.00228   0.03212
   D105       0.00239  -0.00007  -0.00121   0.00091  -0.00030   0.00209
   D106       3.09899  -0.00007  -0.00456  -0.00240  -0.00697   3.09202
   D107       3.12688  -0.00001   0.00169  -0.00372  -0.00203   3.12485
   D108      -0.05971  -0.00002  -0.00167  -0.00703  -0.00870  -0.06841
   D109      -0.03601  -0.00002   0.00567   0.00222   0.00809  -0.02792
   D110      -1.61106  -0.00033   0.00712   0.00358   0.01069  -1.60037
   D111       1.63807   0.00019   0.00502   0.00314   0.00812   1.64619
   D112      -3.08981  -0.00013   0.00774   0.00437   0.01192  -3.07789
   D113      -3.12387   0.00000   0.00972   0.00619   0.01611  -3.10776
   D114       1.58426  -0.00032   0.01117   0.00754   0.01872   1.60298
   D115      -1.44980   0.00020   0.00906   0.00711   0.01615  -1.43365
   D116       0.10551  -0.00012   0.01179   0.00834   0.01994   0.12546
   D117      -1.06480  -0.00001  -0.00054   0.00075   0.00019  -1.06461
   D118       3.09219  -0.00001  -0.00044   0.00032  -0.00013   3.09207
   D119       1.06563   0.00000  -0.00010   0.00006  -0.00005   1.06557
   D120       1.04525   0.00000  -0.00061   0.00088   0.00027   1.04552
   D121      -1.08095   0.00000  -0.00051   0.00045  -0.00004  -1.08099
   D122      -3.10751   0.00001  -0.00017   0.00020   0.00003  -3.10748
   D123       3.13616  -0.00001  -0.00049   0.00082   0.00033   3.13649
   D124       1.00996  -0.00001  -0.00039   0.00039   0.00001   1.00998
   D125      -1.01660   0.00001  -0.00006   0.00013   0.00009  -1.01652
   D126       0.20619   0.00006   0.00067   0.00097   0.00166   0.20784
   D127      -2.92409   0.00006   0.00246  -0.00125   0.00124  -2.92284
   D128       2.32866   0.00001   0.00066   0.00145   0.00210   2.33076
   D129      -0.80162   0.00001   0.00245  -0.00077   0.00169  -0.79993
   D130      -1.91609  -0.00002   0.00043   0.00147   0.00190  -1.91419
   D131       1.23682  -0.00003   0.00223  -0.00075   0.00149   1.23831
   D132      -3.12385  -0.00005  -0.00055  -0.00094  -0.00147  -3.12532
   D133       0.02233  -0.00005   0.00092  -0.00220  -0.00127   0.02106
   D134       0.00806  -0.00005  -0.00209   0.00095  -0.00112   0.00694
   D135      -3.12895  -0.00005  -0.00062  -0.00030  -0.00092  -3.12987
   D136       3.12652  -0.00002  -0.00053   0.00143   0.00089   3.12741
   D137      -0.00762   0.00005  -0.00105   0.00127   0.00021  -0.00740
   D138      -0.00625  -0.00002   0.00087  -0.00029   0.00056  -0.00568
   D139      -3.14039   0.00005   0.00035  -0.00045  -0.00011  -3.14050
   D140      -0.00702   0.00009   0.00258  -0.00129   0.00128  -0.00573
   D141       3.03233   0.00003   0.00389   0.00052   0.00439   3.03672
   D142       3.13039   0.00010   0.00124  -0.00014   0.00110   3.13149
   D143      -0.11345   0.00003   0.00254   0.00166   0.00421  -0.10924
   D144       0.00214   0.00008   0.00071  -0.00050   0.00022   0.00235
   D145      -3.12242   0.00006  -0.00153  -0.00156  -0.00307  -3.12549
   D146       3.13630   0.00001   0.00123  -0.00034   0.00088   3.13718
   D147       0.01174   0.00000  -0.00101  -0.00140  -0.00240   0.00934
   D148       0.00291  -0.00011  -0.00199   0.00108  -0.00090   0.00201
   D149      -3.03807   0.00008  -0.00353  -0.00040  -0.00391  -3.04198
   D150       3.12769  -0.00009   0.00021   0.00212   0.00233   3.13003
   D151       0.08671   0.00009  -0.00133   0.00064  -0.00067   0.08604
   D152      -1.46422   0.00015  -0.00073  -0.00169  -0.00254  -1.46676
   D153       0.32910   0.00020  -0.00068  -0.00051  -0.00118   0.32792
   D154       1.74650   0.00005  -0.00102  -0.00639  -0.00729   1.73921
   D155      -3.13672  -0.00014  -0.00273  -0.01119  -0.01387   3.13259
   D156       1.55725   0.00002   0.00092   0.00029   0.00107   1.55832
   D157      -2.93262   0.00007   0.00097   0.00147   0.00244  -2.93018
   D158      -1.51522  -0.00008   0.00062  -0.00442  -0.00367  -1.51889
   D159      -0.11525  -0.00027  -0.00108  -0.00922  -0.01026  -0.12551
   D160       1.89779  -0.00016   0.00106   0.00572   0.00691   1.90470
   D161       0.10068  -0.00016   0.00110   0.00444   0.00554   0.10622
   D162      -1.32306  -0.00004   0.00128   0.01028   0.01148  -1.31158
   D163      -2.72010   0.00015   0.00327   0.01517   0.01839  -2.70170
   D164      -0.50215   0.00021   0.00068   0.00978   0.01059  -0.49156
   D165      -2.29926   0.00021   0.00072   0.00851   0.00922  -2.29004
   D166       2.56018   0.00033   0.00089   0.01434   0.01516   2.57534
   D167       1.16315   0.00052   0.00288   0.01924   0.02207   1.18522
   D168       0.96251  -0.00060  -0.01026   0.00191  -0.00828   0.95422
   D169      -2.19190  -0.00056  -0.00378  -0.00621  -0.00992  -2.20181
   D170       0.01899   0.00025   0.00108  -0.00081   0.00032   0.01930
   D171      -3.12530   0.00045  -0.00103   0.00047  -0.00052  -3.12582
   D172      -3.11043   0.00021  -0.00508   0.00691   0.00186  -3.10857
   D173       0.02848   0.00041  -0.00720   0.00819   0.00102   0.02950
   D174      -1.16065  -0.00004  -0.00341   0.01741   0.01400  -1.14665
   D175       0.88119   0.00003  -0.00384   0.01757   0.01373   0.89492
   D176       3.00517   0.00008  -0.00407   0.01721   0.01315   3.01832
   D177       1.96878   0.00000   0.00278   0.00969   0.01247   1.98125
   D178      -2.27256   0.00007   0.00235   0.00985   0.01220  -2.26036
   D179      -0.14858   0.00012   0.00212   0.00950   0.01162  -0.13696
   D180       0.65506  -0.00014   0.02126   0.03799   0.05929   0.71435
   D181       2.95603  -0.00008   0.01253  -0.00349   0.00901   2.96504
   D182       1.30070  -0.00026   0.01238  -0.00344   0.00893   1.30963
   D183      -1.72947  -0.00042   0.01071  -0.00399   0.00664  -1.72283
   D184      -0.23307  -0.00007   0.01306  -0.00399   0.00899  -0.22408
   D185      -1.52436   0.00019  -0.00057  -0.00643  -0.00698  -1.53134
   D186       0.50384   0.00026   0.00229  -0.00671  -0.00441   0.49943
   D187       2.58396   0.00003   0.00230  -0.00669  -0.00439   2.57957
   D188       1.61991  -0.00001   0.00154  -0.00771  -0.00614   1.61378
   D189      -2.63507   0.00006   0.00440  -0.00799  -0.00357  -2.63863
   D190      -0.55494  -0.00017   0.00441  -0.00797  -0.00355  -0.55849
   D191       0.65877   0.00051   0.01008   0.00489   0.01498   0.67375
   D192      -2.52751   0.00053   0.00902   0.01525   0.02428  -2.50324
   D193      -1.41358   0.00046   0.00866   0.00609   0.01480  -1.39878
   D194       1.68333   0.00048   0.00760   0.01646   0.02409   1.70742
   D195       2.81674   0.00023   0.00671   0.00515   0.01190   2.82864
   D196      -0.36954   0.00025   0.00565   0.01552   0.02119  -0.34835
   D197       1.17163  -0.00064  -0.00609   0.00461  -0.00151   1.17011
   D198      -1.92217  -0.00066  -0.00502  -0.00647  -0.01148  -1.93365
   D199       0.00183  -0.00017  -0.00074  -0.00876  -0.00949  -0.00766
   D200      -2.96204  -0.00038  -0.00587  -0.01122  -0.01708  -2.97912
   D201       3.09771  -0.00018  -0.00180   0.00182   0.00002   3.09772
   D202       0.13384  -0.00039  -0.00692  -0.00064  -0.00758   0.12626
   D203       2.00273  -0.00005  -0.00326   0.00214  -0.00136   2.00138
   D204      -2.72649   0.00019  -0.00487   0.00040  -0.00455  -2.73104
   D205       0.34369  -0.00034  -0.00302   0.00182  -0.00132   0.34237
   D206      -1.22849   0.00007  -0.00527   0.00016  -0.00498  -1.23347
   D207      -2.28994   0.00007  -0.00211  -0.00942  -0.01153  -2.30146
   D208      -0.20084   0.00007  -0.00292  -0.00882  -0.01174  -0.21258
   D209       1.87384   0.00026  -0.00210  -0.00690  -0.00900   1.86484
   D210       1.02710  -0.00011  -0.00720  -0.01181  -0.01901   1.00809
   D211       3.11620  -0.00011  -0.00801  -0.01121  -0.01922   3.09697
   D212      -1.09231   0.00007  -0.00719  -0.00929  -0.01648  -1.10879
         Item               Value     Threshold  Converged?
 Maximum Force            0.001662     0.000450     NO 
 RMS     Force            0.000231     0.000300     YES
 Maximum Displacement     0.139785     0.001800     NO 
 RMS     Displacement     0.024346     0.001200     NO 
 Predicted change in Energy=-1.504997D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.289888    3.228936   -2.725287
      2          6           0        3.755107    1.836151   -3.151246
      3          6           0        2.403560    1.508306   -2.578996
      4          6           0        1.995284    0.575762   -1.635269
      5          7           0        1.232228    2.192135   -2.939623
      6          6           0        0.180475    1.663308   -2.224314
      7          7           0        0.611261    0.680633   -1.421905
      8          6           0        5.342444    1.134802    0.466755
      9          6           0        5.922691    0.084974    1.439474
     10          6           0        5.369870   -1.342358    1.191296
     11          6           0        3.864811   -1.386680    1.403594
     12          8           0        3.315594   -1.026712    2.478348
     13          8           0        3.142910   -1.797692    0.329271
     14          6           0       -0.104977    5.100000    2.589243
     15          6           0       -0.442228    3.988509    3.606823
     16          6           0       -0.738398    2.660772    2.959298
     17          6           0       -0.392493    2.115395    1.731728
     18          7           0       -1.481903    1.655749    3.599152
     19          6           0       -1.565672    0.562207    2.771034
     20          7           0       -0.913598    0.816764    1.630166
     21          6           0       -4.673653    3.754586   -1.141434
     22          6           0       -5.006219    2.467065   -1.927645
     23          6           0       -3.996142    1.381109   -1.676864
     24          6           0       -2.990327    1.274067   -0.730913
     25          7           0       -3.898132    0.204203   -2.438451
     26          6           0       -2.861168   -0.556490   -1.951059
     27          7           0       -2.295719    0.074486   -0.916192
     28          1           0        5.280739    3.405497   -3.160309
     29          1           0        4.378011    3.294224   -1.634975
     30          1           0        3.629823    4.039423   -3.063244
     31          1           0        4.456747    1.063272   -2.819012
     32          1           0        3.725184    1.777167   -4.249465
     33          1           0        2.595936   -0.148730   -1.108758
     34          1           0        1.173457    2.945566   -3.612310
     35          1           0       -0.836983    2.006390   -2.316140
     36          1           0        4.254451    1.222789    0.580976
     37          1           0        5.558667    0.864135   -0.576425
     38          1           0        5.781626    2.123090    0.656439
     39          1           0        7.016771    0.057696    1.342919
     40          1           0        5.693417    0.373656    2.472892
     41          1           0        5.599534   -1.680736    0.175304
     42          1           0        5.837469   -2.039276    1.900071
     43          1           0        0.781166    4.840656    1.996802
     44          1           0        0.109103    6.039111    3.111719
     45          1           0       -0.940925    5.274732    1.900882
     46          1           0        0.397508    3.875322    4.308333
     47          1           0       -1.308473    4.300693    4.209082
     48          1           0        0.202199    2.544495    0.942802
     49          1           0       -1.880439    1.722202    4.527286
     50          1           0       -2.087973   -0.355348    2.987285
     51          1           0       -4.674779    3.570163   -0.060318
     52          1           0       -3.690271    4.149436   -1.424319
     53          1           0       -5.421543    4.528298   -1.346915
     54          1           0       -5.047286    2.695774   -3.003003
     55          1           0       -6.011096    2.119594   -1.645087
     56          1           0       -2.728117    1.960589    0.054350
     57          1           0       -4.489445   -0.042084   -3.222336
     58          1           0       -2.537685   -1.506500   -2.342382
     59          8           0        0.838139   -1.337883    0.936963
     60          1           0        0.996009   -1.011744    1.847608
     61          1           0        2.046210   -1.646043    0.529448
     62          6           0       -2.906392   -3.097937    1.168145
     63          8           0       -2.377980   -2.036267    1.602186
     64          7           0       -2.153459   -4.129467    0.661614
     65          6           0       -0.693716   -4.082138    0.610863
     66          6           0       -0.159868   -3.427161   -0.672337
     67          8           0       -0.745282   -2.412598   -1.181581
     68          7           0        0.968980   -3.958533   -1.188259
     69          1           0       -0.327080   -3.448063    1.427001
     70          1           0       -0.292033   -5.093916    0.736411
     71          1           0       -2.626409   -4.954269    0.313269
     72          1           0        1.397428   -4.741501   -0.705075
     73          6           0        1.737884   -3.351869   -2.290787
     74          1           0        1.966213   -4.109490   -3.048032
     75          1           0        1.132643   -2.560510   -2.736788
     76          1           0        2.662938   -2.919525   -1.894061
     77          6           0       -4.411506   -3.309646    1.195809
     78          1           0       -4.751012   -3.361558    2.236849
     79          1           0       -4.899520   -2.443765    0.735975
     80          1           0       -4.730282   -4.219619    0.676883
     81         29           0       -0.647658   -0.519444    0.051858
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0954672      0.0748856      0.0639006
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5179.1500559513 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34093 LenP2D=  123839.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999987   -0.000920   -0.000855    0.004985 Ang=  -0.59 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47795942     A.U. after   17 cycles
            NFock= 17  Conv=0.35D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34093 LenP2D=  123839.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000093033    0.000087982    0.000035997
      3        6          -0.000200061    0.000104343    0.000158294
      4        6           0.000003047    0.000261688   -0.000160822
      5        7           0.000170406    0.000127687    0.000100360
      6        6          -0.000231599   -0.000264061   -0.000186881
      7        7           0.000887009    0.000365795    0.000563761
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000070535   -0.000132222   -0.000035449
     10        6           0.000144375    0.000389672   -0.000117331
     11        6           0.000023948   -0.000228144   -0.000594590
     12        8          -0.000020742    0.000067073    0.000343747
     13        8          -0.000296529   -0.000126064   -0.000123745
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000087578    0.000054485    0.000013857
     16        6           0.000245163   -0.000392634    0.000052434
     17        6          -0.000413940    0.000167215   -0.000082297
     18        7          -0.000240170    0.000231388   -0.000177523
     19        6           0.000616743    0.000009920    0.000391582
     20        7          -0.000169570    0.000043315   -0.000121474
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000074451    0.000010522    0.000112459
     23        6          -0.000142227   -0.000163083   -0.000053104
     24        6          -0.000264264   -0.000222440    0.000368182
     25        7           0.000215000    0.000088226   -0.000091984
     26        6          -0.000121053   -0.000239921    0.000203790
     27        7           0.001112657    0.001439887   -0.000409738
     28        1          -0.000021882    0.000033206   -0.000004252
     29        1          -0.000016754   -0.000002530   -0.000047417
     30        1           0.000001808    0.000075950   -0.000006338
     31        1          -0.000011276   -0.000034707   -0.000023264
     32        1           0.000041566   -0.000046090   -0.000036137
     33        1          -0.000089799   -0.000006671    0.000013702
     34        1           0.000032436    0.000019857   -0.000047841
     35        1          -0.000018977    0.000019345   -0.000008597
     36        1           0.000015735    0.000019751   -0.000008890
     37        1           0.000030124    0.000023857   -0.000035727
     38        1          -0.000032954    0.000046787    0.000029056
     39        1          -0.000017595    0.000035219    0.000001545
     40        1          -0.000003195    0.000041306    0.000020100
     41        1          -0.000027766    0.000000884    0.000033198
     42        1          -0.000038796   -0.000168977    0.000125646
     43        1           0.000002972    0.000013013    0.000058466
     44        1          -0.000020220    0.000013945   -0.000012756
     45        1           0.000015405    0.000023656   -0.000003734
     46        1          -0.000055351    0.000013997   -0.000042489
     47        1          -0.000037614    0.000006541   -0.000012279
     48        1           0.000048136   -0.000061938   -0.000059369
     49        1           0.000031972    0.000049569   -0.000022113
     50        1           0.000004356    0.000123402   -0.000204364
     51        1           0.000003536   -0.000007890    0.000014806
     52        1           0.000025860   -0.000002501    0.000006516
     53        1           0.000005675   -0.000015642   -0.000006827
     54        1          -0.000016242   -0.000046954    0.000025476
     55        1           0.000005903    0.000053489   -0.000045810
     56        1          -0.000169175    0.000001840    0.000068305
     57        1          -0.000037087   -0.000016817   -0.000036872
     58        1          -0.000059790   -0.000011977   -0.000014008
     59        8           0.001760519    0.000863875   -0.000773484
     60        1          -0.000407593   -0.000057458    0.000448612
     61        1          -0.000004284    0.000036111    0.000254102
     62        6           0.000330283    0.000763149   -0.000028014
     63        8           0.000149318    0.000359344    0.000079821
     64        7           0.000361753   -0.000462471    0.001260336
     65        6          -0.000190804   -0.000472629   -0.000616386
     66        6           0.000859066    0.000684021   -0.000713618
     67        8          -0.001035089   -0.000788136    0.001689886
     68        7          -0.000668597    0.000514598   -0.000650463
     69        1           0.000218816   -0.000395953    0.000089138
     70        1           0.000061230    0.000069714    0.000256258
     71        1          -0.000129766   -0.000262189   -0.000508813
     72        1           0.000041887   -0.000109199    0.000127230
     73        6           0.000521549   -0.000141274    0.000775539
     74        1          -0.000230471   -0.000020928   -0.000114805
     75        1          -0.000146655   -0.000031731    0.000053276
     76        1          -0.000167543   -0.000010532   -0.000137075
     77        6          -0.000260675   -0.000115821   -0.000073053
     78        1          -0.000099078    0.000125815    0.000045105
     79        1           0.000043394    0.000206990   -0.000066106
     80        1           0.000193199    0.000086410    0.000064894
     81       29          -0.002307945   -0.002391236   -0.001390848
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002391236 RMS     0.000397735

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001392554 RMS     0.000213146
 Search for a local minimum.
 Step number  19 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19
 DE= -9.27D-05 DEPred=-1.50D-04 R= 6.16D-01
 TightC=F SS=  1.41D+00  RLast= 1.66D-01 DXNew= 3.4241D+00 4.9944D-01
 Trust test= 6.16D-01 RLast= 1.66D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00111   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00252   0.00290   0.00391   0.00480   0.00527
     Eigenvalues ---    0.00642   0.00744   0.00792   0.00820   0.00916
     Eigenvalues ---    0.01048   0.01270   0.01282   0.01310   0.01396
     Eigenvalues ---    0.01399   0.01482   0.01581   0.01674   0.01703
     Eigenvalues ---    0.01824   0.01829   0.01831   0.01862   0.01906
     Eigenvalues ---    0.01938   0.01961   0.02008   0.02036   0.02091
     Eigenvalues ---    0.02108   0.02240   0.02259   0.02296   0.02309
     Eigenvalues ---    0.02367   0.02451   0.02454   0.02881   0.03221
     Eigenvalues ---    0.03351   0.03484   0.03730   0.03895   0.03968
     Eigenvalues ---    0.04239   0.04330   0.04447   0.04703   0.04817
     Eigenvalues ---    0.05123   0.05183   0.05373   0.05382   0.05383
     Eigenvalues ---    0.05394   0.05403   0.05423   0.05454   0.05493
     Eigenvalues ---    0.05514   0.05523   0.05524   0.05841   0.06095
     Eigenvalues ---    0.06802   0.06896   0.07467   0.07479   0.07669
     Eigenvalues ---    0.07744   0.07988   0.08307   0.09093   0.09127
     Eigenvalues ---    0.09245   0.09291   0.09461   0.09563   0.09944
     Eigenvalues ---    0.10200   0.11062   0.12082   0.12249   0.12586
     Eigenvalues ---    0.12709   0.12850   0.12981   0.13205   0.13448
     Eigenvalues ---    0.13539   0.13924   0.14421   0.15551   0.15870
     Eigenvalues ---    0.15958   0.15974   0.15992   0.15995   0.15998
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16002   0.16004
     Eigenvalues ---    0.16010   0.16014   0.16026   0.16031   0.16081
     Eigenvalues ---    0.16161   0.16222   0.16290   0.16959   0.17444
     Eigenvalues ---    0.17918   0.18619   0.18910   0.21279   0.21430
     Eigenvalues ---    0.21728   0.21926   0.22255   0.22580   0.22728
     Eigenvalues ---    0.22896   0.22912   0.23157   0.23531   0.23677
     Eigenvalues ---    0.23879   0.24384   0.24854   0.25042   0.25183
     Eigenvalues ---    0.25350   0.25765   0.26389   0.27134   0.27501
     Eigenvalues ---    0.28065   0.28085   0.28213   0.28283   0.29984
     Eigenvalues ---    0.30384   0.31230   0.31448   0.31584   0.31725
     Eigenvalues ---    0.32070   0.33607   0.33656   0.33658   0.33665
     Eigenvalues ---    0.33671   0.33817   0.33838   0.33869   0.33898
     Eigenvalues ---    0.33912   0.33970   0.33980   0.33999   0.34032
     Eigenvalues ---    0.34049   0.34061   0.34086   0.34101   0.34111
     Eigenvalues ---    0.34167   0.34168   0.34178   0.34185   0.34223
     Eigenvalues ---    0.34228   0.34247   0.34287   0.34388   0.34481
     Eigenvalues ---    0.34664   0.35456   0.36086   0.36261   0.36328
     Eigenvalues ---    0.36359   0.36389   0.36484   0.36846   0.39266
     Eigenvalues ---    0.39522   0.40175   0.42385   0.42690   0.42759
     Eigenvalues ---    0.45143   0.45188   0.45374   0.45527   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45728   0.47830   0.48626
     Eigenvalues ---    0.49215   0.49376   0.51635   0.53488   0.54840
     Eigenvalues ---    0.54928   0.55495   0.55512   0.71962   0.77882
     Eigenvalues ---    0.795881000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-4.54297693D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.00631    0.25688   -0.14625   -0.36156    0.24461
 Iteration  1 RMS(Cart)=  0.01480431 RMS(Int)=  0.00005017
 Iteration  2 RMS(Cart)=  0.00010206 RMS(Int)=  0.00002883
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00002883
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599  -0.00006   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00016   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166  -0.00006   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00007   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00012   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695  -0.00010   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00013   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00005   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00002   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00000   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913  -0.00001   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00011   0.00000   0.00000   0.00000  -0.89220
    R1        2.93199   0.00002   0.00022   0.00018   0.00040   2.93239
    R2        2.07199   0.00002   0.00008  -0.00005   0.00002   2.07201
    R3        2.07079  -0.00005  -0.00007  -0.00007  -0.00013   2.07066
    R4        2.07594  -0.00006  -0.00010  -0.00005  -0.00015   2.07579
    R5        2.84191  -0.00012  -0.00001  -0.00010  -0.00011   2.84180
    R6        2.07011  -0.00003   0.00006   0.00001   0.00006   2.07017
    R7        2.07909   0.00004   0.00000   0.00001   0.00001   2.07910
    R8        2.62322  -0.00005   0.00019  -0.00008   0.00012   2.62333
    R9        2.65215   0.00004  -0.00011   0.00014   0.00003   2.65218
   R10        2.65373   0.00020   0.00029   0.00028   0.00057   2.65431
   R11        2.03783   0.00004   0.00006   0.00011   0.00018   2.03800
   R12        2.60310  -0.00028  -0.00020  -0.00030  -0.00050   2.60260
   R13        1.91191   0.00001   0.00001   0.00002   0.00002   1.91194
   R14        2.53187   0.00008   0.00005   0.00007   0.00012   2.53199
   R15        2.03649  -0.00003  -0.00002   0.00000  -0.00002   2.03647
   R16        4.30801  -0.00098   0.00005  -0.00668  -0.00662   4.30139
   R17        2.91839  -0.00003   0.00008  -0.00019  -0.00010   2.91829
   R18        2.07399   0.00001  -0.00005   0.00011   0.00005   2.07403
   R19        2.07718   0.00003  -0.00006   0.00006   0.00000   2.07719
   R20        2.07489  -0.00001   0.00008  -0.00003   0.00005   2.07495
   R21        2.93028   0.00009   0.00022   0.00016   0.00039   2.93067
   R22        2.07619   0.00002  -0.00002   0.00003   0.00001   2.07620
   R23        2.07341   0.00001  -0.00005   0.00008   0.00004   2.07345
   R24        2.87353  -0.00008   0.00021  -0.00025  -0.00005   2.87348
   R25        2.06965  -0.00003   0.00000  -0.00004  -0.00004   2.06961
   R26        2.07587  -0.00006  -0.00015  -0.00016  -0.00030   2.07556
   R27        2.38009   0.00029   0.00004   0.00040   0.00044   2.38053
   R28        2.56630  -0.00016  -0.00048  -0.00023  -0.00070   2.56560
   R29        2.12611   0.00023   0.00088   0.00286   0.00374   2.12984
   R30        2.91815   0.00003   0.00014   0.00009   0.00022   2.91837
   R31        2.07310  -0.00003  -0.00006  -0.00001  -0.00008   2.07303
   R32        2.07073  -0.00001   0.00003  -0.00003   0.00000   2.07073
   R33        2.07283   0.00000  -0.00003  -0.00003  -0.00006   2.07277
   R34        2.84709  -0.00002   0.00019  -0.00019  -0.00001   2.84709
   R35        2.07877   0.00002  -0.00006   0.00005  -0.00001   2.07876
   R36        2.07918  -0.00004   0.00006  -0.00009  -0.00003   2.07914
   R37        2.62122   0.00009  -0.00011  -0.00007  -0.00018   2.62104
   R38        2.65389   0.00026  -0.00003   0.00022   0.00018   2.65408
   R39        2.65122   0.00001   0.00013   0.00006   0.00019   2.65141
   R40        2.03546   0.00004   0.00005   0.00003   0.00008   2.03554
   R41        2.59700  -0.00010  -0.00011  -0.00035  -0.00046   2.59654
   R42        1.91290  -0.00001   0.00001   0.00000   0.00001   1.91291
   R43        2.52940   0.00017   0.00039   0.00050   0.00090   2.53029
   R44        2.03659   0.00008  -0.00011   0.00018   0.00006   2.03665
   R45        3.94008  -0.00034  -0.00081  -0.00415  -0.00496   3.93512
   R46        2.91927  -0.00006  -0.00015   0.00007  -0.00008   2.91919
   R47        2.07253   0.00001   0.00002  -0.00002  -0.00001   2.07252
   R48        2.07265  -0.00003  -0.00003   0.00002  -0.00001   2.07264
   R49        2.07026   0.00002   0.00001   0.00001   0.00002   2.07027
   R50        2.84242   0.00006  -0.00008   0.00006  -0.00002   2.84240
   R51        2.07903  -0.00001  -0.00005  -0.00004  -0.00009   2.07895
   R52        2.07900   0.00001   0.00005   0.00004   0.00010   2.07910
   R53        2.61708   0.00017   0.00000  -0.00005  -0.00005   2.61703
   R54        2.65554   0.00019   0.00007   0.00034   0.00041   2.65595
   R55        2.64278   0.00017   0.00015   0.00021   0.00035   2.64314
   R56        2.03240   0.00012   0.00005  -0.00003   0.00002   2.03242
   R57        2.59897   0.00009  -0.00019   0.00006  -0.00013   2.59885
   R58        1.91300   0.00000   0.00001   0.00001   0.00001   1.91302
   R59        2.52744  -0.00029   0.00002  -0.00038  -0.00036   2.52708
   R60        2.03556   0.00001  -0.00004   0.00009   0.00005   2.03561
   R61        3.78228   0.00005   0.00144  -0.00053   0.00091   3.78318
   R62        1.85209   0.00054   0.00008   0.00050   0.00058   1.85266
   R63        2.47869   0.00016  -0.00305  -0.00303  -0.00610   2.47259
   R64        3.61568  -0.00050   0.00096   0.00017   0.00112   3.61680
   R65        2.38641   0.00029   0.00019   0.00038   0.00058   2.38699
   R66        2.59625  -0.00086  -0.00037  -0.00052  -0.00094   2.59531
   R67        2.87273  -0.00013  -0.00019  -0.00036  -0.00055   2.87217
   R68        5.24319   0.00082   0.01888   0.03946   0.05837   5.30156
   R69        2.76163   0.00005   0.00051  -0.00032   0.00013   2.76176
   R70        1.91351  -0.00003  -0.00006   0.00003  -0.00003   1.91347
   R71        2.90341  -0.00011   0.00043   0.00015   0.00056   2.90398
   R72        2.07229   0.00013  -0.00117  -0.00016  -0.00132   2.07097
   R73        2.07079   0.00004  -0.00007   0.00009   0.00002   2.07081
   R74        2.41366  -0.00001   0.00010   0.00037   0.00052   2.41418
   R75        2.55136   0.00055  -0.00032   0.00021  -0.00011   2.55125
   R76        4.27385  -0.00139  -0.00280  -0.00958  -0.01237   4.26148
   R77        1.91793  -0.00007   0.00005  -0.00004   0.00001   1.91794
   R78        2.78683  -0.00030  -0.00022  -0.00005  -0.00027   2.78656
   R79        2.06970   0.00010   0.00001   0.00012   0.00013   2.06983
   R80        2.06273  -0.00005   0.00013  -0.00009   0.00004   2.06277
   R81        2.07012   0.00010   0.00007   0.00001   0.00008   2.07020
   R82        2.07158   0.00003  -0.00023  -0.00015  -0.00037   2.07121
   R83        2.06954  -0.00016   0.00020  -0.00002   0.00018   2.06972
   R84        2.06919   0.00010  -0.00014   0.00021   0.00008   2.06927
    A1        1.92528  -0.00003  -0.00032  -0.00017  -0.00049   1.92480
    A2        1.93303   0.00003  -0.00003   0.00000  -0.00003   1.93300
    A3        1.95059  -0.00005  -0.00020  -0.00017  -0.00037   1.95023
    A4        1.88862  -0.00001   0.00014  -0.00003   0.00011   1.88872
    A5        1.87772   0.00004   0.00028   0.00023   0.00052   1.87823
    A6        1.88647   0.00002   0.00016   0.00015   0.00030   1.88677
    A7        1.98340  -0.00005   0.00021   0.00000   0.00023   1.98363
    A8        1.90637   0.00002   0.00019   0.00027   0.00045   1.90683
    A9        1.90873  -0.00001  -0.00037  -0.00047  -0.00085   1.90788
   A10        1.88222   0.00005   0.00009   0.00051   0.00059   1.88281
   A11        1.92165  -0.00001  -0.00016  -0.00044  -0.00060   1.92105
   A12        1.85702   0.00001   0.00005   0.00017   0.00022   1.85724
   A13        2.30429   0.00024   0.00003   0.00039   0.00043   2.30472
   A14        2.14846  -0.00025  -0.00010  -0.00038  -0.00048   2.14799
   A15        1.83024   0.00002   0.00007  -0.00001   0.00006   1.83030
   A16        1.92090  -0.00011  -0.00013  -0.00021  -0.00035   1.92055
   A17        2.23883  -0.00002  -0.00031  -0.00014  -0.00045   2.23838
   A18        2.12345   0.00013   0.00045   0.00035   0.00080   2.12425
   A19        1.89310   0.00010   0.00002   0.00024   0.00026   1.89336
   A20        2.19219  -0.00003  -0.00002  -0.00005  -0.00007   2.19212
   A21        2.19789  -0.00007   0.00000  -0.00019  -0.00019   2.19770
   A22        1.92524  -0.00002   0.00015  -0.00022  -0.00007   1.92518
   A23        2.15844   0.00001  -0.00010   0.00024   0.00014   2.15858
   A24        2.19950   0.00001  -0.00005  -0.00003  -0.00008   2.19941
   A25        1.85528   0.00001  -0.00011   0.00021   0.00009   1.85538
   A26        2.21826  -0.00025  -0.00037  -0.00140  -0.00176   2.21650
   A27        2.20895   0.00025   0.00045   0.00123   0.00168   2.21063
   A28        1.94058   0.00000   0.00008   0.00012   0.00021   1.94079
   A29        1.93527   0.00001  -0.00008  -0.00005  -0.00013   1.93514
   A30        1.93133  -0.00008   0.00030  -0.00031   0.00000   1.93133
   A31        1.88969  -0.00001  -0.00016  -0.00026  -0.00042   1.88927
   A32        1.88219   0.00005  -0.00018   0.00024   0.00007   1.88225
   A33        1.88274   0.00004   0.00003   0.00026   0.00028   1.88302
   A34        1.97249   0.00027  -0.00053   0.00047  -0.00006   1.97243
   A35        1.91312  -0.00005  -0.00028   0.00013  -0.00014   1.91298
   A36        1.91333  -0.00007   0.00038   0.00006   0.00043   1.91376
   A37        1.89452  -0.00011   0.00003  -0.00026  -0.00022   1.89430
   A38        1.89487  -0.00010   0.00054  -0.00022   0.00032   1.89519
   A39        1.87276   0.00004  -0.00011  -0.00022  -0.00033   1.87242
   A40        1.93623  -0.00001  -0.00039  -0.00010  -0.00052   1.93571
   A41        1.93703   0.00005  -0.00046   0.00001  -0.00044   1.93659
   A42        1.90599  -0.00017   0.00046  -0.00105  -0.00058   1.90541
   A43        1.90505   0.00002   0.00014   0.00047   0.00062   1.90567
   A44        1.88888   0.00005   0.00010  -0.00013  -0.00003   1.88885
   A45        1.88944   0.00006   0.00017   0.00083   0.00100   1.89043
   A46        2.14410  -0.00024   0.00049  -0.00075  -0.00027   2.14383
   A47        2.00923   0.00014   0.00010   0.00025   0.00036   2.00959
   A48        2.12911   0.00011  -0.00055   0.00042  -0.00014   2.12897
   A49        1.91412   0.00006  -0.00060   0.00125   0.00061   1.91473
   A50        1.94133  -0.00005   0.00010  -0.00031  -0.00020   1.94113
   A51        1.92339   0.00002  -0.00003  -0.00004  -0.00006   1.92333
   A52        1.94094  -0.00002  -0.00016   0.00004  -0.00013   1.94081
   A53        1.87789   0.00000  -0.00007  -0.00004  -0.00011   1.87778
   A54        1.89057   0.00004   0.00005   0.00018   0.00022   1.89079
   A55        1.88766   0.00002   0.00012   0.00018   0.00030   1.88796
   A56        1.97581   0.00005   0.00039  -0.00030   0.00009   1.97590
   A57        1.90453  -0.00009  -0.00018  -0.00004  -0.00023   1.90430
   A58        1.90543   0.00004  -0.00009   0.00011   0.00002   1.90545
   A59        1.91078  -0.00002  -0.00004  -0.00009  -0.00013   1.91064
   A60        1.90767   0.00000   0.00003   0.00015   0.00018   1.90785
   A61        1.85577   0.00002  -0.00014   0.00021   0.00008   1.85585
   A62        2.31561  -0.00009   0.00014  -0.00043  -0.00029   2.31532
   A63        2.13996   0.00012  -0.00001   0.00040   0.00039   2.14034
   A64        1.82747  -0.00003  -0.00014  -0.00001  -0.00016   1.82731
   A65        1.91281  -0.00014   0.00031  -0.00034  -0.00004   1.91277
   A66        2.25139   0.00008  -0.00034   0.00013  -0.00020   2.25119
   A67        2.11859   0.00006   0.00007   0.00026   0.00033   2.11892
   A68        1.90411   0.00014   0.00012   0.00049   0.00060   1.90471
   A69        2.18855  -0.00001  -0.00002   0.00005   0.00003   2.18858
   A70        2.19044  -0.00013  -0.00010  -0.00050  -0.00060   2.18984
   A71        1.90984  -0.00021   0.00008  -0.00067  -0.00059   1.90925
   A72        2.19703   0.00034  -0.00003   0.00117   0.00113   2.19816
   A73        2.17614  -0.00012  -0.00001  -0.00047  -0.00049   2.17566
   A74        1.87055   0.00024  -0.00037   0.00054   0.00016   1.87071
   A75        2.21509   0.00002   0.00026  -0.00064  -0.00039   2.21470
   A76        2.19625  -0.00026   0.00000   0.00005   0.00002   2.19628
   A77        1.94048   0.00002  -0.00012   0.00003  -0.00008   1.94039
   A78        1.94099   0.00001   0.00014   0.00006   0.00020   1.94119
   A79        1.92431  -0.00001  -0.00003   0.00000  -0.00003   1.92428
   A80        1.89199   0.00000   0.00003  -0.00004  -0.00001   1.89198
   A81        1.87858   0.00000   0.00002  -0.00001   0.00000   1.87858
   A82        1.88541  -0.00001  -0.00005  -0.00004  -0.00009   1.88533
   A83        1.95229   0.00016   0.00003   0.00017   0.00021   1.95250
   A84        1.90946  -0.00011   0.00019  -0.00031  -0.00012   1.90935
   A85        1.90621   0.00003  -0.00015   0.00032   0.00017   1.90638
   A86        1.91571  -0.00001   0.00009  -0.00015  -0.00007   1.91565
   A87        1.92040  -0.00009  -0.00013  -0.00002  -0.00015   1.92025
   A88        1.85730   0.00002  -0.00004  -0.00002  -0.00006   1.85724
   A89        2.28816   0.00019   0.00023   0.00010   0.00033   2.28849
   A90        2.16656  -0.00018  -0.00031  -0.00003  -0.00034   2.16621
   A91        1.82843  -0.00001   0.00009  -0.00008   0.00001   1.82844
   A92        1.91403  -0.00016  -0.00006  -0.00014  -0.00020   1.91383
   A93        2.24778   0.00020  -0.00024   0.00037   0.00013   2.24791
   A94        2.12136  -0.00004   0.00030  -0.00024   0.00006   2.12143
   A95        1.90049  -0.00001  -0.00011   0.00008  -0.00003   1.90046
   A96        2.19282   0.00001   0.00002  -0.00006  -0.00004   2.19278
   A97        2.18985   0.00000   0.00009  -0.00003   0.00006   2.18992
   A98        1.90926   0.00000   0.00020  -0.00015   0.00005   1.90930
   A99        2.19628   0.00003  -0.00018   0.00026   0.00007   2.19636
   A100       2.17756  -0.00003   0.00000  -0.00009  -0.00009   2.17747
   A101       1.87255   0.00019  -0.00012   0.00031   0.00019   1.87273
   A102       2.21359  -0.00086   0.00023  -0.00304  -0.00281   2.21078
   A103       2.19243   0.00066  -0.00002   0.00235   0.00233   2.19475
   A104       1.79107   0.00000  -0.00008  -0.00135  -0.00143   1.78964
   A105       1.99607   0.00044   0.00027   0.00039   0.00069   1.99676
   A106       2.30769  -0.00059   0.00083  -0.00047   0.00037   2.30806
   A107       2.12777  -0.00057  -0.00003  -0.00103  -0.00093   2.12684
   A108       2.12364   0.00058   0.00030   0.00105   0.00129   2.12493
   A109       2.03169  -0.00001  -0.00025  -0.00002  -0.00034   2.03135
   A110       2.12763   0.00040  -0.00336  -0.00619  -0.00939   2.11824
   A111       2.13638  -0.00001  -0.00076  -0.00093  -0.00163   2.13474
   A112       2.07424   0.00014   0.00014   0.00117   0.00128   2.07551
   A113       2.07257  -0.00013   0.00062  -0.00023   0.00036   2.07293
   A114       1.97130   0.00101  -0.00073   0.00058  -0.00001   1.97128
   A115       1.90375  -0.00051  -0.00088  -0.00328  -0.00418   1.89957
   A116       1.90950  -0.00034  -0.00016  -0.00008  -0.00028   1.90922
   A117       1.83270  -0.00017   0.00110   0.00087   0.00193   1.83463
   A118       1.94113  -0.00020   0.00024   0.00121   0.00141   1.94254
   A119       1.90292   0.00019   0.00048   0.00063   0.00111   1.90403
   A120       2.10873  -0.00045  -0.00004  -0.00093  -0.00072   2.10801
   A121       2.02850   0.00023   0.00033   0.00068   0.00088   2.02937
   A122       2.14539   0.00021  -0.00021   0.00006  -0.00028   2.14511
   A123       2.01273   0.00017   0.00015   0.00301   0.00317   2.01590
   A124       2.06537   0.00011   0.00004  -0.00061  -0.00057   2.06480
   A125       2.16484  -0.00042  -0.00011  -0.00031  -0.00041   2.16443
   A126       2.04112   0.00026  -0.00021   0.00037   0.00017   2.04129
   A127       1.91881   0.00025  -0.00068   0.00014  -0.00055   1.91826
   A128       1.89085   0.00007   0.00026   0.00078   0.00104   1.89188
   A129       1.90910   0.00015   0.00096   0.00062   0.00158   1.91068
   A130       1.91197  -0.00005   0.00028  -0.00028   0.00000   1.91197
   A131       1.92555  -0.00027  -0.00107  -0.00108  -0.00215   1.92339
   A132       1.90717  -0.00014   0.00029  -0.00014   0.00015   1.90732
   A133       1.90764  -0.00025  -0.00031  -0.00104  -0.00135   1.90629
   A134       1.90017   0.00016  -0.00005   0.00071   0.00066   1.90083
   A135       1.97725   0.00022  -0.00012   0.00051   0.00039   1.97764
   A136       1.87358   0.00009   0.00007   0.00034   0.00042   1.87399
   A137       1.89710  -0.00009   0.00040  -0.00017   0.00023   1.89733
   A138       1.90535  -0.00014   0.00001  -0.00035  -0.00035   1.90501
   A139       1.79511   0.00012   0.00084   0.00194   0.00279   1.79791
   A140       1.55662   0.00025  -0.00065   0.00209   0.00147   1.55809
   A141       1.66634   0.00047  -0.00021   0.00232   0.00210   1.66844
   A142       3.02663  -0.00010   0.00088   0.00157   0.00229   3.02892
   A143       1.68295  -0.00004   0.00356   0.00500   0.00850   1.69145
   A144       1.64178   0.00014   0.00085  -0.00001   0.00083   1.64261
   A145       1.59380   0.00028   0.00029   0.00011   0.00037   1.59418
   A146       1.41804  -0.00004  -0.00292  -0.00481  -0.00777   1.41027
   A147       1.48968  -0.00033   0.00013  -0.00219  -0.00208   1.48759
   A148       1.51985   0.00030  -0.00029  -0.00016  -0.00043   1.51942
   A149       1.56275  -0.00044   0.00085  -0.00199  -0.00108   1.56167
   A150       1.49848  -0.00098  -0.00089  -0.00198  -0.00291   1.49557
   A151       1.39001   0.00002  -0.00141  -0.00204  -0.00337   1.38665
   A152       3.11185  -0.00047  -0.00739   0.00714  -0.00029   3.11156
   A153       3.47806   0.00008   0.00440   0.00694   0.01130   3.48936
   A154       3.22297   0.00072  -0.00085   0.00441   0.00357   3.22654
   A155       3.32378  -0.00029  -0.00168   0.00218   0.00055   3.32433
   A156       3.12489  -0.00054  -0.00029  -0.00045  -0.00077   3.12412
   A157       3.25676   0.00061   0.00107   0.00133   0.00237   3.25913
    D1        3.12803   0.00003   0.00086   0.00075   0.00160   3.12964
    D2        1.02564  -0.00002   0.00047  -0.00009   0.00038   1.02602
    D3       -1.00019  -0.00003   0.00052  -0.00018   0.00034  -0.99986
    D4        1.03757   0.00004   0.00091   0.00089   0.00180   1.03937
    D5       -1.06482  -0.00001   0.00053   0.00005   0.00058  -1.06425
    D6       -3.09066  -0.00002   0.00058  -0.00004   0.00053  -3.09012
    D7       -1.06696   0.00003   0.00086   0.00081   0.00169  -1.06527
    D8        3.11384  -0.00002   0.00048  -0.00002   0.00046   3.11430
    D9        1.08800  -0.00003   0.00053  -0.00012   0.00042   1.08842
   D10       -1.94593  -0.00006   0.00328   0.00211   0.00538  -1.94054
   D11        1.17180  -0.00002   0.00326   0.00266   0.00592   1.17771
   D12        0.17002  -0.00003   0.00372   0.00281   0.00652   0.17654
   D13       -2.99544   0.00001   0.00370   0.00336   0.00706  -2.98839
   D14        2.18936   0.00000   0.00374   0.00306   0.00679   2.19615
   D15       -0.97610   0.00004   0.00372   0.00361   0.00732  -0.96878
   D16        3.12240   0.00001  -0.00030  -0.00034  -0.00063   3.12177
   D17       -0.02056   0.00001  -0.00164   0.00040  -0.00124  -0.02180
   D18        0.00150  -0.00002  -0.00028  -0.00081  -0.00109   0.00042
   D19       -3.14146  -0.00002  -0.00163  -0.00007  -0.00170   3.14003
   D20       -3.12586   0.00000  -0.00060   0.00176   0.00115  -3.12470
   D21        0.01639   0.00001   0.00062   0.00118   0.00180   0.01819
   D22       -0.00261   0.00003  -0.00061   0.00219   0.00157  -0.00104
   D23        3.13964   0.00004   0.00060   0.00161   0.00221  -3.14133
   D24        0.00019   0.00000   0.00108  -0.00089   0.00019   0.00037
   D25       -3.10337  -0.00007   0.00192  -0.00212  -0.00021  -3.10359
   D26       -3.14014   0.00000   0.00232  -0.00157   0.00075  -3.13939
   D27        0.03948  -0.00007   0.00316  -0.00280   0.00035   0.03984
   D28        0.00288  -0.00004   0.00134  -0.00289  -0.00154   0.00134
   D29       -3.13613   0.00001   0.00037  -0.00021   0.00016  -3.13597
   D30       -3.13937  -0.00005   0.00012  -0.00231  -0.00219  -3.14156
   D31        0.00481   0.00000  -0.00085   0.00037  -0.00048   0.00432
   D32       -0.00188   0.00003  -0.00147   0.00230   0.00083  -0.00104
   D33        3.10194   0.00008  -0.00233   0.00345   0.00114   3.10308
   D34        3.13705  -0.00003  -0.00047  -0.00045  -0.00092   3.13614
   D35       -0.04231   0.00002  -0.00132   0.00070  -0.00062  -0.04292
   D36        1.77069  -0.00005  -0.00301  -0.00397  -0.00698   1.76371
   D37       -2.87212   0.00016  -0.00228  -0.00350  -0.00579  -2.87791
   D38        0.15431  -0.00045  -0.00335  -0.00483  -0.00816   0.14615
   D39       -2.27900   0.00011  -0.02170  -0.02522  -0.04693  -2.32593
   D40       -1.35420   0.00049  -0.00272  -0.00352  -0.00621  -1.36041
   D41       -1.32545  -0.00012  -0.00199  -0.00540  -0.00740  -1.33285
   D42        0.31493   0.00009  -0.00126  -0.00493  -0.00621   0.30872
   D43       -2.94183  -0.00052  -0.00233  -0.00626  -0.00858  -2.95041
   D44        0.90805   0.00004  -0.02068  -0.02665  -0.04735   0.86070
   D45        1.83285   0.00042  -0.00170  -0.00495  -0.00663   1.82622
   D46        1.08028   0.00000   0.00212   0.00125   0.00336   1.08364
   D47       -3.08727   0.00001   0.00160   0.00133   0.00293  -3.08434
   D48       -1.03594  -0.00001   0.00151   0.00118   0.00269  -1.03325
   D49       -1.02310   0.00001   0.00232   0.00153   0.00384  -1.01926
   D50        1.09253   0.00002   0.00180   0.00161   0.00341   1.09594
   D51       -3.13932   0.00000   0.00172   0.00146   0.00317  -3.13615
   D52       -3.11161   0.00001   0.00214   0.00144   0.00358  -3.10803
   D53       -0.99598   0.00002   0.00162   0.00152   0.00315  -0.99283
   D54        1.05535   0.00000   0.00154   0.00137   0.00291   1.05826
   D55       -1.08174  -0.00002  -0.00334   0.00306  -0.00027  -1.08201
   D56        1.03937   0.00004  -0.00374   0.00360  -0.00014   1.03923
   D57        3.12100   0.00003  -0.00352   0.00396   0.00045   3.12145
   D58        3.07532  -0.00006  -0.00265   0.00277   0.00012   3.07544
   D59       -1.08675   0.00000  -0.00305   0.00330   0.00025  -1.08650
   D60        0.99488  -0.00001  -0.00283   0.00366   0.00084   0.99572
   D61        1.04489   0.00001  -0.00283   0.00329   0.00046   1.04535
   D62       -3.11718   0.00007  -0.00323   0.00382   0.00059  -3.11659
   D63       -1.03556   0.00006  -0.00300   0.00418   0.00118  -1.03437
   D64       -0.97853   0.00001  -0.00782  -0.00509  -0.01290  -0.99143
   D65        2.12220   0.00018  -0.00673  -0.00758  -0.01431   2.10788
   D66       -3.11829  -0.00006  -0.00708  -0.00535  -0.01242  -3.13072
   D67       -0.01757   0.00011  -0.00600  -0.00784  -0.01384  -0.03140
   D68        1.11217  -0.00017  -0.00742  -0.00652  -0.01394   1.09823
   D69       -2.07029   0.00000  -0.00633  -0.00902  -0.01535  -2.08565
   D70       -2.99010  -0.00013  -0.00384  -0.00135  -0.00515  -2.99525
   D71        0.11101   0.00003  -0.00273  -0.00385  -0.00656   0.10446
   D72       -0.05678   0.00011   0.00817  -0.00687   0.00136  -0.05542
   D73        2.32945   0.00012   0.00776  -0.00778  -0.00005   2.32940
   D74       -1.05262   0.00003  -0.00003  -0.00090  -0.00093  -1.05355
   D75        1.07991  -0.00003   0.00005  -0.00126  -0.00121   1.07870
   D76        3.10138  -0.00003  -0.00026  -0.00097  -0.00123   3.10015
   D77       -3.13378   0.00005   0.00000  -0.00063  -0.00063  -3.13441
   D78       -1.00126  -0.00001   0.00009  -0.00099  -0.00090  -1.00217
   D79        1.02021  -0.00001  -0.00023  -0.00070  -0.00093   1.01928
   D80        1.05625   0.00003  -0.00002  -0.00086  -0.00088   1.05537
   D81       -3.09441  -0.00003   0.00007  -0.00122  -0.00115  -3.09557
   D82       -1.07294  -0.00003  -0.00025  -0.00093  -0.00118  -1.07412
   D83        0.40249  -0.00004   0.00128   0.00430   0.00558   0.40807
   D84       -2.76026  -0.00015   0.00015   0.00108   0.00122  -2.75905
   D85       -1.72654   0.00005   0.00128   0.00463   0.00591  -1.72063
   D86        1.39389  -0.00006   0.00014   0.00141   0.00155   1.39544
   D87        2.53042   0.00004   0.00144   0.00435   0.00579   2.53622
   D88       -0.63233  -0.00007   0.00031   0.00112   0.00143  -0.63089
   D89        3.12453  -0.00010   0.00126  -0.00020   0.00105   3.12558
   D90        0.01352  -0.00008  -0.00036  -0.00228  -0.00264   0.01088
   D91        0.00136  -0.00001   0.00224   0.00260   0.00484   0.00621
   D92       -3.10965   0.00001   0.00062   0.00053   0.00115  -3.10849
   D93       -3.12560   0.00005  -0.00135  -0.00143  -0.00277  -3.12837
   D94        0.00174   0.00006  -0.00108   0.00113   0.00005   0.00179
   D95       -0.00009  -0.00003  -0.00221  -0.00388  -0.00609  -0.00618
   D96        3.12725  -0.00002  -0.00194  -0.00133  -0.00327   3.12398
   D97       -0.00218   0.00004  -0.00148  -0.00038  -0.00186  -0.00403
   D98       -3.09138   0.00008   0.00129   0.00074   0.00205  -3.08933
   D99        3.11157   0.00002  -0.00001   0.00151   0.00149   3.11307
   D100       0.02237   0.00006   0.00277   0.00262   0.00540   0.02777
   D101      -0.00128   0.00006   0.00138   0.00383   0.00521   0.00393
   D102      -3.12375  -0.00001  -0.00028   0.00255   0.00226  -3.12149
   D103      -3.12860   0.00005   0.00111   0.00127   0.00238  -3.12622
   D104       0.03212  -0.00001  -0.00056  -0.00001  -0.00057   0.03155
   D105       0.00209  -0.00006   0.00005  -0.00212  -0.00207   0.00002
   D106       3.09202  -0.00009  -0.00270  -0.00324  -0.00594   3.08608
   D107       3.12485   0.00001   0.00168  -0.00083   0.00086   3.12570
   D108      -0.06841  -0.00002  -0.00107  -0.00195  -0.00302  -0.07143
   D109      -0.02792  -0.00022   0.00138  -0.00438  -0.00301  -0.03093
   D110      -1.60037  -0.00052   0.00179  -0.00667  -0.00491  -1.60527
   D111       1.64619   0.00033   0.00127  -0.00188  -0.00063   1.64556
   D112      -3.07789  -0.00016   0.00203  -0.00404  -0.00198  -3.07987
   D113      -3.10776  -0.00020   0.00467  -0.00307   0.00160  -3.10616
   D114       1.60298  -0.00049   0.00508  -0.00536  -0.00030   1.60267
   D115      -1.43365   0.00035   0.00456  -0.00058   0.00398  -1.42968
   D116       0.12546  -0.00013   0.00532  -0.00273   0.00263   0.12808
   D117      -1.06461   0.00000   0.00007  -0.00075  -0.00067  -1.06528
   D118       3.09207  -0.00002  -0.00019  -0.00046  -0.00065   3.09142
   D119       1.06557   0.00000  -0.00017  -0.00043  -0.00060   1.06497
   D120       1.04552   0.00001   0.00013  -0.00073  -0.00060   1.04492
   D121      -1.08099  -0.00001  -0.00014  -0.00044  -0.00058  -1.08157
   D122      -3.10748   0.00001  -0.00011  -0.00042  -0.00054  -3.10802
   D123       3.13649   0.00000   0.00014  -0.00075  -0.00060   3.13588
   D124       1.00998  -0.00002  -0.00012  -0.00046  -0.00058   1.00940
   D125      -1.01652   0.00001  -0.00010  -0.00043  -0.00053  -1.01705
   D126       0.20784   0.00005   0.00056   0.00000   0.00056   0.20840
   D127      -2.92284   0.00002  -0.00053   0.00132   0.00079  -2.92205
   D128       2.33076   0.00001   0.00089  -0.00039   0.00051   2.33126
   D129      -0.79993  -0.00002  -0.00020   0.00094   0.00074  -0.79919
   D130      -1.91419  -0.00003   0.00082  -0.00051   0.00030  -1.91388
   D131       1.23831  -0.00006  -0.00028   0.00081   0.00053   1.23885
   D132      -3.12532  -0.00003  -0.00074  -0.00250  -0.00325  -3.12857
   D133       0.02106  -0.00005  -0.00154  -0.00118  -0.00272   0.01834
   D134       0.00694  -0.00001   0.00019  -0.00364  -0.00345   0.00349
   D135      -3.12987  -0.00002  -0.00061  -0.00231  -0.00292  -3.13279
   D136       3.12741   0.00000   0.00125   0.00022   0.00147   3.12888
   D137      -0.00740   0.00006   0.00032   0.00108   0.00139  -0.00601
   D138      -0.00568  -0.00002   0.00039   0.00125   0.00165  -0.00404
   D139      -3.14050   0.00003  -0.00054   0.00211   0.00157  -3.13893
   D140      -0.00573   0.00003  -0.00071   0.00476   0.00405  -0.00168
   D141       3.03672   0.00000   0.00032   0.00085   0.00117   3.03789
   D142       3.13149   0.00005   0.00002   0.00355   0.00357   3.13505
   D143      -0.10924   0.00001   0.00104  -0.00036   0.00068  -0.10856
   D144       0.00235   0.00004  -0.00086   0.00168   0.00082   0.00317
   D145      -3.12549   0.00007  -0.00172  -0.00019  -0.00191  -3.12740
   D146       3.13718  -0.00001   0.00007   0.00083   0.00090   3.13808
   D147       0.00934   0.00002  -0.00079  -0.00105  -0.00184   0.00750
   D148       0.00201  -0.00005   0.00095  -0.00389  -0.00294  -0.00093
   D149      -3.04198   0.00010  -0.00006   0.00034   0.00028  -3.04170
   D150       3.13003  -0.00007   0.00180  -0.00204  -0.00024   3.12978
   D151       0.08604   0.00007   0.00078   0.00219   0.00298   0.08902
   D152      -1.46676  -0.00001  -0.00021   0.00251   0.00228  -1.46447
   D153       0.32792   0.00012   0.00059   0.00460   0.00519   0.33311
   D154       1.73921   0.00004  -0.00242  -0.00043  -0.00289   1.73632
   D155       3.13259   0.00005  -0.00382  -0.00239  -0.00616   3.12643
   D156       1.55832  -0.00010   0.00098  -0.00227  -0.00130   1.55702
   D157      -2.93018   0.00004   0.00178  -0.00019   0.00160  -2.92858
   D158      -1.51889  -0.00005  -0.00123  -0.00521  -0.00648  -1.52537
   D159      -0.12551  -0.00004  -0.00262  -0.00717  -0.00975  -0.13526
   D160       1.90470   0.00005   0.00392   0.00573   0.00967   1.91438
   D161       0.10622  -0.00012   0.00305   0.00367   0.00672   0.11295
   D162      -1.31158  -0.00007   0.00596   0.00853   0.01453  -1.29706
   D163      -2.70170  -0.00011   0.00742   0.01044   0.01784  -2.68387
   D164      -0.49156   0.00023   0.00214   0.00868   0.01084  -0.48072
   D165      -2.29004   0.00006   0.00127   0.00661   0.00789  -2.28215
   D166       2.57534   0.00012   0.00418   0.01148   0.01570   2.59104
   D167       1.18522   0.00007   0.00565   0.01339   0.01901   1.20423
   D168       0.95422  -0.00020  -0.00098  -0.00112  -0.00201   0.95221
   D169      -2.20181  -0.00030   0.00118  -0.00062   0.00064  -2.20118
   D170       0.01930   0.00006   0.00489   0.00200   0.00693   0.02623
   D171      -3.12582   0.00010   0.00518   0.00790   0.01309  -3.11273
   D172      -3.10857   0.00015   0.00283   0.00152   0.00441  -3.10416
   D173       0.02950   0.00019   0.00312   0.00742   0.01056   0.04006
   D174      -1.14665   0.00001   0.00416   0.01094   0.01510  -1.13156
   D175       0.89492   0.00008   0.00404   0.01117   0.01521   0.91013
   D176       3.01832   0.00016   0.00394   0.01156   0.01550   3.03383
   D177       1.98125  -0.00009   0.00621   0.01140   0.01760   1.99885
   D178      -2.26036  -0.00002   0.00609   0.01163   0.01771  -2.24265
   D179      -0.13696   0.00006   0.00599   0.01202   0.01801  -0.11895
   D180       0.71435   0.00003   0.01630   0.01950   0.03578   0.75014
   D181       2.96504   0.00020  -0.00211  -0.00138  -0.00349   2.96155
   D182       1.30963   0.00000  -0.00320  -0.00217  -0.00542   1.30420
   D183      -1.72283   0.00055  -0.00192  -0.00090  -0.00284  -1.72567
   D184      -0.22408  -0.00036  -0.00297  -0.00256  -0.00562  -0.22970
   D185      -1.53134  -0.00013  -0.00484  -0.00869  -0.01357  -1.54491
   D186       0.49943  -0.00007  -0.00449  -0.00938  -0.01387   0.48556
   D187       2.57957  -0.00034  -0.00452  -0.01062  -0.01518   2.56440
   D188       1.61378  -0.00017  -0.00513  -0.01458  -0.01972   1.59406
   D189      -2.63863  -0.00011  -0.00478  -0.01527  -0.02002  -2.65866
   D190      -0.55849  -0.00038  -0.00481  -0.01652  -0.02132  -0.57982
   D191       0.67375   0.00013  -0.00287   0.00573   0.00291   0.67666
   D192      -2.50324  -0.00030  -0.00067   0.00003  -0.00061  -2.50384
   D193      -1.39878   0.00031  -0.00209   0.00885   0.00677  -1.39201
   D194       1.70742  -0.00012   0.00011   0.00315   0.00325   1.71067
   D195       2.82864   0.00028  -0.00341   0.00699   0.00360   2.83224
   D196      -0.34835  -0.00014  -0.00120   0.00128   0.00009  -0.34826
   D197       1.17011   0.00022   0.00534   0.00218   0.00748   1.17760
   D198      -1.93365   0.00068   0.00296   0.00827   0.01122  -1.92243
   D199      -0.00766   0.00037  -0.00445   0.00103  -0.00341  -0.01107
   D200      -2.97912   0.00065  -0.00260   0.00488   0.00229  -2.97683
   D201       3.09772  -0.00008  -0.00219  -0.00483  -0.00702   3.09070
   D202       0.12626   0.00020  -0.00034  -0.00097  -0.00132   0.12494
   D203       2.00138   0.00027   0.00140   0.00127   0.00253   2.00390
   D204      -2.73104   0.00055   0.00053   0.00310   0.00350  -2.72754
   D205       0.34237  -0.00010   0.00188  -0.00054   0.00127   0.34364
   D206      -1.23347   0.00016   0.00077   0.00098   0.00158  -1.23188
   D207      -2.30146  -0.00019  -0.00660  -0.00834  -0.01494  -2.31641
   D208      -0.21258  -0.00006  -0.00651  -0.00813  -0.01464  -0.22722
   D209       1.86484  -0.00011  -0.00546  -0.00749  -0.01294   1.85190
   D210       1.00809   0.00010  -0.00479  -0.00445  -0.00925   0.99884
   D211       3.09697   0.00023  -0.00470  -0.00424  -0.00894   3.08803
   D212      -1.10879   0.00018  -0.00365  -0.00360  -0.00725  -1.11603
         Item               Value     Threshold  Converged?
 Maximum Force            0.001392     0.000450     NO 
 RMS     Force            0.000215     0.000300     YES
 Maximum Displacement     0.079475     0.001800     NO 
 RMS     Displacement     0.014800     0.001200     NO 
 Predicted change in Energy=-7.498006D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.308893    3.226711   -2.706491
      2          6           0        3.769173    1.838925   -3.143174
      3          6           0        2.415256    1.512371   -2.575957
      4          6           0        2.001664    0.578675   -1.635601
      5          7           0        1.246601    2.199168   -2.939683
      6          6           0        0.191430    1.672637   -2.228233
      7          7           0        0.616956    0.687053   -1.426477
      8          6           0        5.351202    1.100321    0.467539
      9          6           0        5.922021    0.048247    1.443317
     10          6           0        5.365329   -1.377176    1.191571
     11          6           0        3.859003   -1.415339    1.395740
     12          8           0        3.306660   -1.066013    2.472675
     13          8           0        3.139843   -1.806228    0.312575
     14          6           0       -0.072465    5.078734    2.625831
     15          6           0       -0.407980    3.957869    3.633831
     16          6           0       -0.713482    2.638146    2.974374
     17          6           0       -0.372429    2.102385    1.741330
     18          7           0       -1.458302    1.629636    3.607388
     19          6           0       -1.554430    0.546371    2.767590
     20          7           0       -0.903057    0.808527    1.627486
     21          6           0       -4.650679    3.790178   -1.113216
     22          6           0       -4.993263    2.509478   -1.906158
     23          6           0       -3.987376    1.416906   -1.667640
     24          6           0       -2.977708    1.297920   -0.727273
     25          7           0       -3.898754    0.245023   -2.438467
     26          6           0       -2.864698   -0.525273   -1.960257
     27          7           0       -2.292873    0.094019   -0.922088
     28          1           0        5.300582    3.402432   -3.139967
     29          1           0        4.396900    3.283409   -1.615759
     30          1           0        3.651707    4.041776   -3.038745
     31          1           0        4.467365    1.060622   -2.816270
     32          1           0        3.740230    1.789023   -4.241873
     33          1           0        2.599189   -0.148847   -1.109518
     34          1           0        1.191610    2.952840   -3.612439
     35          1           0       -0.824921    2.018130   -2.323110
     36          1           0        4.263317    1.194847    0.577747
     37          1           0        5.569102    0.826934   -0.574584
     38          1           0        5.795586    2.086246    0.657568
     39          1           0        7.016496    0.016814    1.352608
     40          1           0        5.688680    0.337543    2.475674
     41          1           0        5.599687   -1.715681    0.176714
     42          1           0        5.826206   -2.075307    1.903301
     43          1           0        0.809527    4.822350    2.026027
     44          1           0        0.147964    6.011578    3.156829
     45          1           0       -0.911623    5.263292    1.944025
     46          1           0        0.435814    3.833974    4.328624
     47          1           0       -1.269045    4.267241    4.244873
     48          1           0        0.222308    2.536328    0.955033
     49          1           0       -1.852012    1.688056    4.538124
     50          1           0       -2.081931   -0.370242    2.975207
     51          1           0       -4.648104    3.598750   -0.033324
     52          1           0       -3.666567    4.181991   -1.397758
     53          1           0       -5.395513    4.568979   -1.310457
     54          1           0       -5.038425    2.745534   -2.979716
     55          1           0       -5.998467    2.164846   -1.621100
     56          1           0       -2.706779    1.978375    0.060321
     57          1           0       -4.494146    0.008083   -3.222156
     58          1           0       -2.549044   -1.475000   -2.358677
     59          8           0        0.834919   -1.350465    0.917591
     60          1           0        0.991352   -1.038667    1.833818
     61          1           0        2.040758   -1.655677    0.511623
     62          6           0       -2.941195   -3.087178    1.160390
     63          8           0       -2.404040   -2.035067    1.607660
     64          7           0       -2.196013   -4.116403    0.639261
     65          6           0       -0.735664   -4.079491    0.595835
     66          6           0       -0.190684   -3.423630   -0.682581
     67          8           0       -0.765130   -2.400889   -1.188632
     68          7           0        0.937146   -3.960027   -1.195370
     69          1           0       -0.373031   -3.450428    1.416687
     70          1           0       -0.342187   -5.094509    0.721314
     71          1           0       -2.674175   -4.928911    0.269829
     72          1           0        1.359713   -4.745600   -0.711230
     73          6           0        1.715963   -3.352081   -2.290016
     74          1           0        1.955915   -4.110516   -3.042943
     75          1           0        1.113449   -2.563671   -2.744895
     76          1           0        2.636031   -2.916338   -1.885377
     77          6           0       -4.447524   -3.288360    1.184003
     78          1           0       -4.789095   -3.334927    2.224414
     79          1           0       -4.928817   -2.420641    0.720338
     80          1           0       -4.771396   -4.197654    0.666959
     81         29           0       -0.645045   -0.513142    0.039117
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0954956      0.0747980      0.0638804
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5178.2660666308 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34084 LenP2D=  123816.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991   -0.002847   -0.000183    0.003254 Ang=  -0.50 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47807741     A.U. after   17 cycles
            NFock= 17  Conv=0.39D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34084 LenP2D=  123816.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000074160    0.000015155   -0.000060704
      3        6          -0.000115148    0.000210959    0.000101879
      4        6           0.000043829    0.000075954   -0.000185041
      5        7           0.000056636   -0.000043717    0.000160538
      6        6          -0.000102503   -0.000042444   -0.000263423
      7        7           0.000623943    0.000426679    0.000537123
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000033537   -0.000122376   -0.000104446
     10        6           0.000166047    0.000316799   -0.000012299
     11        6           0.000011778   -0.000392009   -0.000516455
     12        8          -0.000038090    0.000164690    0.000298873
     13        8          -0.000147928    0.000148395   -0.000142199
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000026518    0.000065447    0.000066007
     16        6          -0.000233194    0.000054682    0.000246552
     17        6          -0.000011936   -0.000027913   -0.000298207
     18        7           0.000282438   -0.000201740   -0.000196308
     19        6          -0.000094699    0.000105002    0.000231740
     20        7          -0.000050775    0.000068300    0.000133839
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000030642   -0.000023452    0.000054864
     23        6          -0.000273357   -0.000200489   -0.000284249
     24        6           0.000020765   -0.000004696    0.000444689
     25        7           0.000262518    0.000006963   -0.000009060
     26        6           0.000081545    0.000041373    0.000341751
     27        7           0.000580689    0.000973852   -0.000332981
     28        1          -0.000017373   -0.000002084    0.000014755
     29        1          -0.000020705   -0.000014152   -0.000002460
     30        1          -0.000010112    0.000037257   -0.000000596
     31        1           0.000005645   -0.000085625   -0.000003392
     32        1           0.000016290    0.000017515   -0.000056227
     33        1          -0.000019928   -0.000067735    0.000031125
     34        1           0.000005642   -0.000009408   -0.000002615
     35        1          -0.000024834    0.000002733    0.000016474
     36        1           0.000002741    0.000027562    0.000004771
     37        1          -0.000000378    0.000009313   -0.000022814
     38        1          -0.000021254    0.000054275    0.000018659
     39        1          -0.000014252    0.000044699   -0.000015469
     40        1           0.000022990    0.000043450    0.000017828
     41        1          -0.000006925    0.000001097    0.000043878
     42        1          -0.000052774   -0.000097264    0.000117422
     43        1          -0.000001305    0.000012094    0.000021975
     44        1          -0.000000216    0.000006982   -0.000015907
     45        1           0.000009390   -0.000001794   -0.000015964
     46        1          -0.000048092    0.000005602   -0.000015224
     47        1          -0.000028104    0.000017233   -0.000028565
     48        1           0.000067892   -0.000024701   -0.000060662
     49        1           0.000103641   -0.000040063   -0.000038700
     50        1           0.000034326    0.000074598   -0.000154622
     51        1          -0.000004804   -0.000015585    0.000025204
     52        1           0.000021639    0.000005445   -0.000007078
     53        1           0.000007511   -0.000008218   -0.000001839
     54        1          -0.000005161   -0.000063653   -0.000006367
     55        1          -0.000033146    0.000050568   -0.000037385
     56        1          -0.000070006    0.000074013    0.000106299
     57        1          -0.000017662   -0.000007368   -0.000020642
     58        1          -0.000050103   -0.000031857   -0.000010954
     59        8           0.001814820    0.000900703   -0.000210394
     60        1          -0.000403304   -0.000147776    0.000226725
     61        1          -0.000215631   -0.000143129    0.000153726
     62        6           0.000201796    0.000041171   -0.000153932
     63        8           0.000583501    0.000865086    0.000164085
     64        7           0.000024585   -0.000088278    0.000950257
     65        6           0.000369881   -0.000379040   -0.001126380
     66        6           0.000457244    0.000283775   -0.000209266
     67        8          -0.000832005   -0.000485196    0.001337120
     68        7          -0.000544529    0.000464028   -0.000422704
     69        1          -0.000257043   -0.000449952    0.000210145
     70        1          -0.000103573    0.000048657    0.000181703
     71        1          -0.000089958   -0.000139165   -0.000276045
     72        1           0.000110636   -0.000009752    0.000026410
     73        6           0.000299934   -0.000036601    0.000364086
     74        1          -0.000091402   -0.000044600   -0.000099811
     75        1          -0.000111028   -0.000006916    0.000106049
     76        1          -0.000096541   -0.000031278    0.000037412
     77        6          -0.000222232   -0.000245114   -0.000078063
     78        1           0.000019212    0.000108203    0.000099767
     79        1           0.000048196    0.000195232   -0.000006468
     80        1           0.000139031    0.000075010    0.000085966
     81       29          -0.002153977   -0.002291771   -0.001564241
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002291771 RMS     0.000349194

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001118446 RMS     0.000180290
 Search for a local minimum.
 Step number  20 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20
 DE= -1.18D-04 DEPred=-7.50D-05 R= 1.57D+00
 TightC=F SS=  1.41D+00  RLast= 1.39D-01 DXNew= 3.4241D+00 4.1584D-01
 Trust test= 1.57D+00 RLast= 1.39D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00104   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00254   0.00286   0.00385   0.00470   0.00526
     Eigenvalues ---    0.00635   0.00739   0.00756   0.00822   0.00831
     Eigenvalues ---    0.00962   0.01272   0.01283   0.01306   0.01397
     Eigenvalues ---    0.01413   0.01483   0.01579   0.01674   0.01695
     Eigenvalues ---    0.01817   0.01829   0.01834   0.01848   0.01891
     Eigenvalues ---    0.01938   0.01961   0.02021   0.02028   0.02094
     Eigenvalues ---    0.02103   0.02259   0.02272   0.02291   0.02311
     Eigenvalues ---    0.02435   0.02455   0.02767   0.02894   0.03123
     Eigenvalues ---    0.03333   0.03495   0.03785   0.03906   0.04018
     Eigenvalues ---    0.04040   0.04293   0.04448   0.04746   0.04840
     Eigenvalues ---    0.05150   0.05185   0.05376   0.05382   0.05384
     Eigenvalues ---    0.05397   0.05406   0.05417   0.05461   0.05495
     Eigenvalues ---    0.05518   0.05524   0.05525   0.05951   0.06004
     Eigenvalues ---    0.06836   0.06918   0.07322   0.07470   0.07512
     Eigenvalues ---    0.07706   0.07855   0.08308   0.08644   0.09120
     Eigenvalues ---    0.09261   0.09315   0.09459   0.09564   0.09690
     Eigenvalues ---    0.10486   0.10957   0.12086   0.12253   0.12569
     Eigenvalues ---    0.12746   0.12848   0.12987   0.13251   0.13523
     Eigenvalues ---    0.13629   0.13800   0.14357   0.15189   0.15862
     Eigenvalues ---    0.15963   0.15979   0.15989   0.15996   0.15999
     Eigenvalues ---    0.15999   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16002   0.16004
     Eigenvalues ---    0.16013   0.16022   0.16024   0.16030   0.16053
     Eigenvalues ---    0.16099   0.16171   0.16409   0.16905   0.17488
     Eigenvalues ---    0.17945   0.18562   0.18939   0.20919   0.21315
     Eigenvalues ---    0.21720   0.21836   0.22252   0.22440   0.22680
     Eigenvalues ---    0.22803   0.22910   0.23031   0.23539   0.23676
     Eigenvalues ---    0.23759   0.24349   0.24824   0.24951   0.25107
     Eigenvalues ---    0.25406   0.25842   0.26356   0.27070   0.27496
     Eigenvalues ---    0.28067   0.28091   0.28213   0.28645   0.29838
     Eigenvalues ---    0.30106   0.30463   0.31323   0.31551   0.31668
     Eigenvalues ---    0.31796   0.33606   0.33655   0.33658   0.33663
     Eigenvalues ---    0.33671   0.33816   0.33838   0.33864   0.33901
     Eigenvalues ---    0.33912   0.33970   0.33981   0.33999   0.34032
     Eigenvalues ---    0.34048   0.34065   0.34086   0.34100   0.34124
     Eigenvalues ---    0.34167   0.34169   0.34179   0.34185   0.34221
     Eigenvalues ---    0.34229   0.34246   0.34273   0.34306   0.34617
     Eigenvalues ---    0.34724   0.35341   0.36072   0.36296   0.36329
     Eigenvalues ---    0.36362   0.36390   0.36431   0.37119   0.39266
     Eigenvalues ---    0.39522   0.40286   0.42391   0.42509   0.42818
     Eigenvalues ---    0.45153   0.45186   0.45418   0.45526   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45753   0.47898   0.48561
     Eigenvalues ---    0.49177   0.49552   0.51415   0.53464   0.54903
     Eigenvalues ---    0.54949   0.55072   0.55510   0.71971   0.78523
     Eigenvalues ---    0.795081000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-4.99170491D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.54288   -1.01396   -0.25420   -0.93382    0.65910
 Iteration  1 RMS(Cart)=  0.02999529 RMS(Int)=  0.00022724
 Iteration  2 RMS(Cart)=  0.00057336 RMS(Int)=  0.00005884
 Iteration  3 RMS(Cart)=  0.00000089 RMS(Int)=  0.00005884
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599  -0.00008   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250  -0.00004   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166  -0.00002   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00004   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00018   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695  -0.00009   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00007   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00000   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582  -0.00004   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00000   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913  -0.00003   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00006   0.00000   0.00000   0.00000  -0.89220
    R1        2.93239  -0.00005   0.00058   0.00036   0.00093   2.93332
    R2        2.07201   0.00001   0.00006   0.00003   0.00013   2.07214
    R3        2.07066   0.00000  -0.00025  -0.00003  -0.00029   2.07037
    R4        2.07579  -0.00004  -0.00032  -0.00006  -0.00040   2.07539
    R5        2.84180  -0.00008  -0.00026   0.00000  -0.00029   2.84151
    R6        2.07017  -0.00007   0.00006  -0.00008  -0.00002   2.07016
    R7        2.07910   0.00005   0.00007   0.00003   0.00010   2.07920
    R8        2.62333  -0.00013   0.00004   0.00010   0.00014   2.62347
    R9        2.65218   0.00004   0.00013   0.00003   0.00015   2.65233
   R10        2.65431   0.00003   0.00110   0.00013   0.00122   2.65552
   R11        2.03800  -0.00004   0.00038  -0.00007   0.00031   2.03832
   R12        2.60260  -0.00013  -0.00098  -0.00025  -0.00126   2.60134
   R13        1.91194   0.00001   0.00003   0.00006   0.00009   1.91203
   R14        2.53199   0.00005   0.00023   0.00010   0.00033   2.53232
   R15        2.03647  -0.00002  -0.00001  -0.00006  -0.00007   2.03640
   R16        4.30139  -0.00084  -0.01301  -0.01098  -0.02403   4.27737
   R17        2.91829   0.00001   0.00005  -0.00017  -0.00011   2.91818
   R18        2.07403   0.00000   0.00013  -0.00005   0.00008   2.07412
   R19        2.07719   0.00002   0.00000  -0.00002  -0.00003   2.07716
   R20        2.07495  -0.00003   0.00012  -0.00002   0.00009   2.07504
   R21        2.93067   0.00010   0.00100   0.00024   0.00125   2.93192
   R22        2.07620   0.00002   0.00005   0.00000   0.00005   2.07625
   R23        2.07345   0.00001   0.00004   0.00009   0.00012   2.07358
   R24        2.87348  -0.00011  -0.00018  -0.00020  -0.00038   2.87310
   R25        2.06961  -0.00004  -0.00013  -0.00005  -0.00018   2.06944
   R26        2.07556   0.00000  -0.00055  -0.00015  -0.00070   2.07487
   R27        2.38053   0.00022   0.00091   0.00028   0.00119   2.38172
   R28        2.56560  -0.00010  -0.00137  -0.00098  -0.00235   2.56325
   R29        2.12984   0.00014   0.00693   0.00256   0.00949   2.13934
   R30        2.91837  -0.00001   0.00029   0.00022   0.00052   2.91889
   R31        2.07303  -0.00001  -0.00016   0.00000  -0.00018   2.07285
   R32        2.07073  -0.00001   0.00000  -0.00001  -0.00002   2.07071
   R33        2.07277   0.00002  -0.00010  -0.00003  -0.00011   2.07266
   R34        2.84709  -0.00001  -0.00022   0.00005  -0.00015   2.84693
   R35        2.07876   0.00003   0.00004  -0.00003   0.00001   2.07877
   R36        2.07914  -0.00004  -0.00010  -0.00001  -0.00011   2.07903
   R37        2.62104   0.00019  -0.00051   0.00029  -0.00021   2.62083
   R38        2.65408   0.00009   0.00047  -0.00033   0.00015   2.65422
   R39        2.65141  -0.00004   0.00022  -0.00009   0.00013   2.65154
   R40        2.03554   0.00001   0.00018   0.00000   0.00018   2.03573
   R41        2.59654  -0.00004  -0.00092  -0.00010  -0.00102   2.59553
   R42        1.91291   0.00000   0.00001   0.00005   0.00006   1.91297
   R43        2.53029  -0.00005   0.00178   0.00031   0.00208   2.53238
   R44        2.03665   0.00007   0.00012   0.00005   0.00017   2.03682
   R45        3.93512  -0.00013  -0.00988  -0.00183  -0.01170   3.92342
   R46        2.91919  -0.00004   0.00001  -0.00012  -0.00013   2.91906
   R47        2.07252   0.00002   0.00001   0.00002   0.00005   2.07257
   R48        2.07264  -0.00002  -0.00004  -0.00002  -0.00007   2.07257
   R49        2.07027   0.00001   0.00004   0.00001   0.00006   2.07034
   R50        2.84240   0.00004  -0.00011   0.00003  -0.00009   2.84231
   R51        2.07895   0.00003  -0.00013   0.00003  -0.00010   2.07885
   R52        2.07910  -0.00003   0.00018  -0.00007   0.00011   2.07921
   R53        2.61703   0.00015  -0.00029   0.00008  -0.00020   2.61683
   R54        2.65595   0.00008   0.00094  -0.00001   0.00092   2.65687
   R55        2.64314   0.00007   0.00061   0.00013   0.00073   2.64387
   R56        2.03242   0.00008   0.00016  -0.00025  -0.00009   2.03234
   R57        2.59885   0.00015  -0.00015   0.00026   0.00010   2.59894
   R58        1.91302   0.00000   0.00001   0.00004   0.00005   1.91307
   R59        2.52708  -0.00020  -0.00069  -0.00039  -0.00108   2.52600
   R60        2.03561  -0.00001   0.00008  -0.00005   0.00003   2.03564
   R61        3.78318  -0.00005   0.00138   0.00081   0.00218   3.78537
   R62        1.85266   0.00033   0.00117   0.00028   0.00145   1.85412
   R63        2.47259   0.00024  -0.01150  -0.00432  -0.01582   2.45677
   R64        3.61680  -0.00042   0.00151   0.00160   0.00311   3.61991
   R65        2.38699  -0.00016   0.00092   0.00014   0.00112   2.38811
   R66        2.59531  -0.00030  -0.00213   0.00062  -0.00152   2.59380
   R67        2.87217  -0.00001  -0.00085  -0.00057  -0.00142   2.87075
   R68        5.30156   0.00091   0.10788   0.06752   0.17536   5.47692
   R69        2.76176   0.00010   0.00094   0.00004   0.00090   2.76266
   R70        1.91347  -0.00002  -0.00010   0.00002  -0.00009   1.91339
   R71        2.90398  -0.00045   0.00068  -0.00111  -0.00033   2.90365
   R72        2.07097   0.00046  -0.00227   0.00008  -0.00219   2.06878
   R73        2.07081   0.00006   0.00004   0.00006   0.00011   2.07092
   R74        2.41418  -0.00015   0.00078   0.00016   0.00105   2.41523
   R75        2.55125   0.00047  -0.00001   0.00002   0.00001   2.55126
   R76        4.26148  -0.00112  -0.02257  -0.01325  -0.03588   4.22560
   R77        1.91794  -0.00003   0.00005  -0.00001   0.00004   1.91798
   R78        2.78656  -0.00023  -0.00057  -0.00042  -0.00100   2.78557
   R79        2.06983   0.00006   0.00031  -0.00002   0.00029   2.07012
   R80        2.06277  -0.00007   0.00000   0.00007   0.00007   2.06284
   R81        2.07020   0.00011   0.00017   0.00032   0.00049   2.07069
   R82        2.07121   0.00012  -0.00060  -0.00011  -0.00071   2.07050
   R83        2.06972  -0.00016   0.00023   0.00015   0.00038   2.07010
   R84        2.06927   0.00006   0.00011   0.00003   0.00014   2.06940
    A1        1.92480   0.00002  -0.00100  -0.00002  -0.00103   1.92376
    A2        1.93300   0.00003   0.00003  -0.00008  -0.00004   1.93297
    A3        1.95023  -0.00002  -0.00085   0.00003  -0.00082   1.94941
    A4        1.88872  -0.00003   0.00023  -0.00012   0.00010   1.88882
    A5        1.87823   0.00000   0.00104   0.00018   0.00120   1.87943
    A6        1.88677   0.00000   0.00064   0.00001   0.00067   1.88745
    A7        1.98363  -0.00007   0.00048  -0.00029   0.00010   1.98373
    A8        1.90683  -0.00002   0.00063  -0.00023   0.00043   1.90725
    A9        1.90788   0.00005  -0.00153   0.00027  -0.00123   1.90665
   A10        1.88281   0.00005   0.00112   0.00009   0.00122   1.88403
   A11        1.92105   0.00001  -0.00103   0.00015  -0.00086   1.92019
   A12        1.85724  -0.00001   0.00038   0.00003   0.00041   1.85765
   A13        2.30472   0.00013   0.00072   0.00042   0.00116   2.30588
   A14        2.14799  -0.00013  -0.00074  -0.00056  -0.00134   2.14665
   A15        1.83030   0.00000   0.00006   0.00005   0.00012   1.83042
   A16        1.92055   0.00001  -0.00068   0.00009  -0.00062   1.91993
   A17        2.23838  -0.00003  -0.00084  -0.00036  -0.00119   2.23719
   A18        2.12425   0.00001   0.00152   0.00027   0.00180   2.12605
   A19        1.89336   0.00002   0.00065  -0.00021   0.00043   1.89380
   A20        2.19212  -0.00001  -0.00019   0.00004  -0.00015   2.19197
   A21        2.19770  -0.00002  -0.00046   0.00016  -0.00031   2.19739
   A22        1.92518  -0.00001  -0.00035   0.00043   0.00007   1.92525
   A23        2.15858   0.00001   0.00039  -0.00006   0.00033   2.15891
   A24        2.19941   0.00000  -0.00005  -0.00035  -0.00040   2.19902
   A25        1.85538  -0.00003   0.00033  -0.00037  -0.00002   1.85535
   A26        2.21650  -0.00018  -0.00383  -0.00151  -0.00529   2.21121
   A27        2.21063   0.00021   0.00354   0.00192   0.00541   2.21604
   A28        1.94079  -0.00002   0.00049  -0.00007   0.00042   1.94121
   A29        1.93514   0.00001  -0.00038   0.00015  -0.00023   1.93491
   A30        1.93133  -0.00007   0.00013  -0.00028  -0.00016   1.93117
   A31        1.88927   0.00001  -0.00090  -0.00007  -0.00097   1.88829
   A32        1.88225   0.00005   0.00013   0.00014   0.00027   1.88252
   A33        1.88302   0.00003   0.00053   0.00014   0.00067   1.88369
   A34        1.97243   0.00035   0.00023   0.00047   0.00070   1.97312
   A35        1.91298  -0.00006   0.00018  -0.00029  -0.00011   1.91286
   A36        1.91376  -0.00009   0.00030   0.00047   0.00077   1.91453
   A37        1.89430  -0.00013  -0.00008  -0.00075  -0.00082   1.89348
   A38        1.89519  -0.00014   0.00002   0.00012   0.00014   1.89533
   A39        1.87242   0.00006  -0.00071  -0.00006  -0.00077   1.87166
   A40        1.93571   0.00004  -0.00154  -0.00011  -0.00164   1.93407
   A41        1.93659   0.00003  -0.00076  -0.00064  -0.00140   1.93519
   A42        1.90541  -0.00015  -0.00099  -0.00071  -0.00169   1.90372
   A43        1.90567  -0.00001   0.00081   0.00077   0.00158   1.90724
   A44        1.88885   0.00004   0.00047  -0.00011   0.00035   1.88920
   A45        1.89043   0.00005   0.00212   0.00083   0.00295   1.89338
   A46        2.14383  -0.00022  -0.00067   0.00022  -0.00045   2.14338
   A47        2.00959   0.00009   0.00095   0.00036   0.00130   2.01088
   A48        2.12897   0.00013  -0.00013  -0.00057  -0.00070   2.12827
   A49        1.91473   0.00000   0.00007  -0.00104  -0.00094   1.91379
   A50        1.94113  -0.00003  -0.00044   0.00004  -0.00041   1.94072
   A51        1.92333   0.00002  -0.00015  -0.00002  -0.00016   1.92317
   A52        1.94081   0.00001  -0.00020  -0.00006  -0.00027   1.94054
   A53        1.87778   0.00000  -0.00018   0.00000  -0.00017   1.87761
   A54        1.89079   0.00001   0.00046  -0.00005   0.00041   1.89120
   A55        1.88796   0.00000   0.00056   0.00008   0.00064   1.88860
   A56        1.97590   0.00004  -0.00048   0.00001  -0.00044   1.97546
   A57        1.90430  -0.00006  -0.00030   0.00003  -0.00029   1.90401
   A58        1.90545   0.00003   0.00010  -0.00006   0.00005   1.90550
   A59        1.91064  -0.00001   0.00019  -0.00006   0.00013   1.91077
   A60        1.90785  -0.00002   0.00028   0.00002   0.00029   1.90814
   A61        1.85585   0.00002   0.00025   0.00006   0.00031   1.85616
   A62        2.31532   0.00005  -0.00100   0.00035  -0.00065   2.31467
   A63        2.14034  -0.00002   0.00110  -0.00009   0.00100   2.14135
   A64        1.82731  -0.00003  -0.00010  -0.00020  -0.00031   1.82700
   A65        1.91277  -0.00011  -0.00024   0.00042   0.00017   1.91294
   A66        2.25119   0.00010  -0.00039  -0.00008  -0.00047   2.25072
   A67        2.11892   0.00001   0.00069  -0.00032   0.00036   2.11928
   A68        1.90471   0.00004   0.00107   0.00005   0.00112   1.90583
   A69        2.18858   0.00001   0.00014  -0.00008   0.00006   2.18863
   A70        2.18984  -0.00005  -0.00120  -0.00002  -0.00123   2.18861
   A71        1.90925  -0.00005  -0.00127   0.00036  -0.00093   1.90832
   A72        2.19816   0.00019   0.00219   0.00049   0.00268   2.20084
   A73        2.17566  -0.00014  -0.00089  -0.00094  -0.00183   2.17382
   A74        1.87071   0.00016   0.00055  -0.00059  -0.00003   1.87068
   A75        2.21470  -0.00007  -0.00074  -0.00091  -0.00165   2.21305
   A76        2.19628  -0.00009  -0.00022   0.00147   0.00129   2.19757
   A77        1.94039   0.00004  -0.00011   0.00014   0.00002   1.94041
   A78        1.94119  -0.00002   0.00041  -0.00014   0.00029   1.94148
   A79        1.92428  -0.00001  -0.00007  -0.00001  -0.00008   1.92420
   A80        1.89198   0.00000  -0.00002   0.00004   0.00002   1.89200
   A81        1.87858  -0.00001  -0.00002   0.00000  -0.00004   1.87855
   A82        1.88533   0.00000  -0.00020  -0.00002  -0.00022   1.88511
   A83        1.95250   0.00008   0.00021  -0.00028  -0.00009   1.95241
   A84        1.90935  -0.00007  -0.00005   0.00001  -0.00005   1.90930
   A85        1.90638   0.00004   0.00032   0.00005   0.00038   1.90676
   A86        1.91565   0.00002   0.00002   0.00056   0.00058   1.91623
   A87        1.92025  -0.00008  -0.00044  -0.00033  -0.00076   1.91948
   A88        1.85724   0.00001  -0.00006   0.00001  -0.00006   1.85718
   A89        2.28849   0.00008   0.00037  -0.00030   0.00007   2.28857
   A90        2.16621  -0.00008  -0.00030   0.00023  -0.00009   2.16613
   A91        1.82844   0.00000  -0.00006   0.00010   0.00005   1.82848
   A92        1.91383  -0.00009  -0.00037   0.00008  -0.00031   1.91352
   A93        2.24791   0.00017   0.00029   0.00020   0.00048   2.24840
   A94        2.12143  -0.00007   0.00009  -0.00025  -0.00016   2.12126
   A95        1.90046  -0.00003   0.00007  -0.00041  -0.00035   1.90011
   A96        2.19278   0.00002  -0.00012   0.00012   0.00001   2.19279
   A97        2.18992   0.00001   0.00005   0.00028   0.00033   2.19025
   A98        1.90930   0.00000  -0.00019   0.00049   0.00031   1.90961
   A99        2.19636   0.00002   0.00024  -0.00024   0.00000   2.19636
   A100       2.17747  -0.00002  -0.00001  -0.00028  -0.00029   2.17718
   A101       1.87273   0.00013   0.00057  -0.00029   0.00029   1.87302
   A102       2.21078  -0.00065  -0.00648  -0.00281  -0.00926   2.20152
   A103       2.19475   0.00052   0.00540   0.00308   0.00845   2.20320
   A104       1.78964   0.00003  -0.00355  -0.00144  -0.00494   1.78470
   A105       1.99676   0.00035   0.00115   0.00055   0.00169   1.99845
   A106       2.30806  -0.00056  -0.00006  -0.00195  -0.00202   2.30604
   A107       2.12684  -0.00043  -0.00273   0.00078  -0.00194   2.12490
   A108       2.12493   0.00027   0.00267  -0.00023   0.00244   2.12738
   A109       2.03135   0.00016   0.00000  -0.00045  -0.00045   2.03090
   A110       2.11824   0.00023  -0.01701  -0.00814  -0.02502   2.09322
   A111       2.13474   0.00017  -0.00354   0.00070  -0.00304   2.13170
   A112       2.07551   0.00001   0.00258   0.00010   0.00270   2.07822
   A113       2.07293  -0.00018   0.00096  -0.00082   0.00016   2.07309
   A114       1.97128   0.00092   0.00030   0.00256   0.00286   1.97414
   A115       1.89957  -0.00017  -0.00754  -0.00131  -0.00894   1.89063
   A116       1.90922  -0.00023  -0.00028   0.00019   0.00000   1.90922
   A117       1.83463  -0.00043   0.00278  -0.00172   0.00113   1.83576
   A118       1.94254  -0.00023   0.00242   0.00062   0.00298   1.94552
   A119       1.90403   0.00011   0.00220  -0.00056   0.00162   1.90565
   A120       2.10801  -0.00042  -0.00173  -0.00033  -0.00179   2.10622
   A121       2.02937   0.00005   0.00165   0.00053   0.00206   2.03143
   A122       2.14511   0.00036  -0.00003  -0.00024  -0.00038   2.14472
   A123       2.01590   0.00036   0.00616   0.00783   0.01420   2.03010
   A124       2.06480   0.00009  -0.00101  -0.00035  -0.00139   2.06341
   A125       2.16443  -0.00033  -0.00072  -0.00089  -0.00164   2.16279
   A126       2.04129   0.00021   0.00047   0.00061   0.00105   2.04234
   A127       1.91826   0.00022  -0.00080  -0.00015  -0.00095   1.91731
   A128       1.89188  -0.00001   0.00193   0.00005   0.00197   1.89386
   A129       1.91068  -0.00006   0.00320   0.00027   0.00347   1.91414
   A130       1.91197  -0.00002   0.00011   0.00010   0.00020   1.91217
   A131       1.92339  -0.00007  -0.00468   0.00017  -0.00451   1.91888
   A132       1.90732  -0.00007   0.00038  -0.00044  -0.00007   1.90725
   A133       1.90629  -0.00010  -0.00191  -0.00174  -0.00364   1.90264
   A134       1.90083   0.00016   0.00093   0.00199   0.00293   1.90375
   A135       1.97764   0.00014   0.00060   0.00021   0.00081   1.97845
   A136       1.87399   0.00002   0.00073   0.00012   0.00085   1.87484
   A137       1.89733  -0.00012   0.00029  -0.00029   0.00000   1.89733
   A138       1.90501  -0.00010  -0.00064  -0.00029  -0.00094   1.90407
   A139       1.79791   0.00006   0.00516   0.00095   0.00623   1.80414
   A140       1.55809   0.00026   0.00250   0.00417   0.00676   1.56485
   A141       1.66844   0.00053   0.00358   0.00567   0.00915   1.67760
   A142       3.02892  -0.00013   0.00386   0.00208   0.00560   3.03452
   A143       1.69145  -0.00010   0.01612   0.00751   0.02356   1.71502
   A144       1.64261   0.00005   0.00063  -0.00036   0.00018   1.64279
   A145       1.59418   0.00018   0.00048   0.00110   0.00143   1.59561
   A146       1.41027   0.00003  -0.01430  -0.00472  -0.01880   1.39147
   A147       1.48759  -0.00037  -0.00348  -0.00408  -0.00742   1.48017
   A148       1.51942   0.00023   0.00046  -0.00258  -0.00233   1.51709
   A149       1.56167  -0.00046  -0.00178  -0.00553  -0.00739   1.55428
   A150       1.49557  -0.00075  -0.00515  -0.00224  -0.00763   1.48793
   A151       1.38665   0.00005  -0.00668  -0.00386  -0.01080   1.37585
   A152       3.11156  -0.00027   0.00872  -0.00475   0.00396   3.11552
   A153       3.48936  -0.00004   0.02129   0.00847   0.02980   3.51916
   A154       3.22654   0.00079   0.00608   0.00984   0.01591   3.24245
   A155       3.32433  -0.00033  -0.00901  -0.00222  -0.01125   3.31308
   A156       3.12412  -0.00038  -0.00153   0.00164   0.00002   3.12414
   A157       3.25913   0.00043   0.00310   0.00317   0.00620   3.26533
    D1        3.12964   0.00000   0.00294   0.00012   0.00307   3.13270
    D2        1.02602   0.00000   0.00075   0.00037   0.00113   1.02715
    D3       -0.99986  -0.00001   0.00079   0.00031   0.00109  -0.99876
    D4        1.03937   0.00000   0.00328   0.00033   0.00363   1.04300
    D5       -1.06425   0.00000   0.00108   0.00058   0.00169  -1.06255
    D6       -3.09012   0.00000   0.00112   0.00052   0.00166  -3.08847
    D7       -1.06527   0.00000   0.00302   0.00035   0.00335  -1.06192
    D8        3.11430   0.00000   0.00083   0.00060   0.00141   3.11571
    D9        1.08842  -0.00001   0.00087   0.00054   0.00137   1.08979
   D10       -1.94054   0.00001   0.01041   0.01003   0.02045  -1.92009
   D11        1.17771   0.00002   0.01246   0.00415   0.01660   1.19431
   D12        0.17654  -0.00002   0.01231   0.00962   0.02193   0.19847
   D13       -2.98839  -0.00002   0.01436   0.00373   0.01807  -2.97031
   D14        2.19615   0.00000   0.01285   0.00978   0.02264   2.21879
   D15       -0.96878   0.00000   0.01489   0.00390   0.01879  -0.94999
   D16        3.12177   0.00005   0.00014   0.00056   0.00066   3.12244
   D17       -0.02180   0.00003  -0.00205  -0.00155  -0.00359  -0.02540
   D18        0.00042   0.00005  -0.00162   0.00567   0.00403   0.00444
   D19        3.14003   0.00002  -0.00381   0.00356  -0.00023   3.13980
   D20       -3.12470  -0.00007   0.00109  -0.00345  -0.00234  -3.12704
   D21        0.01819  -0.00001   0.00308   0.00150   0.00459   0.02278
   D22       -0.00104  -0.00006   0.00267  -0.00796  -0.00528  -0.00632
   D23       -3.14133  -0.00001   0.00466  -0.00301   0.00165  -3.13968
   D24        0.00037  -0.00002  -0.00006  -0.00123  -0.00127  -0.00089
   D25       -3.10359  -0.00009  -0.00163  -0.00242  -0.00400  -3.10758
   D26       -3.13939   0.00001   0.00197   0.00072   0.00268  -3.13671
   D27        0.03984  -0.00006   0.00040  -0.00048  -0.00005   0.03978
   D28        0.00134   0.00006  -0.00287   0.00764   0.00478   0.00611
   D29       -3.13597   0.00004   0.00108   0.00248   0.00355  -3.13241
   D30       -3.14156   0.00000  -0.00487   0.00268  -0.00218   3.13945
   D31        0.00432  -0.00002  -0.00092  -0.00248  -0.00340   0.00092
   D32       -0.00104  -0.00002   0.00179  -0.00395  -0.00217  -0.00321
   D33        3.10308   0.00003   0.00313  -0.00286   0.00027   3.10335
   D34        3.13614   0.00000  -0.00226   0.00136  -0.00091   3.13523
   D35       -0.04292   0.00005  -0.00093   0.00245   0.00153  -0.04140
   D36        1.76371   0.00002  -0.01106   0.00287  -0.00824   1.75547
   D37       -2.87791   0.00013  -0.00984   0.00347  -0.00642  -2.88433
   D38        0.14615  -0.00030  -0.01295   0.00029  -0.01262   0.13353
   D39       -2.32593   0.00011  -0.08711  -0.02514  -0.11232  -2.43825
   D40       -1.36041   0.00040  -0.00954   0.00123  -0.00826  -1.36867
   D41       -1.33285  -0.00006  -0.01281   0.00151  -0.01133  -1.34418
   D42        0.30872   0.00006  -0.01159   0.00210  -0.00952   0.29920
   D43       -2.95041  -0.00038  -0.01470  -0.00107  -0.01572  -2.96613
   D44        0.86070   0.00004  -0.08886  -0.02650  -0.11542   0.74528
   D45        1.82622   0.00033  -0.01128  -0.00013  -0.01136   1.81486
   D46        1.08364  -0.00001   0.00489   0.00222   0.00712   1.09076
   D47       -3.08434   0.00002   0.00508   0.00138   0.00646  -3.07789
   D48       -1.03325   0.00000   0.00450   0.00141   0.00591  -1.02734
   D49       -1.01926  -0.00001   0.00596   0.00226   0.00822  -1.01104
   D50        1.09594   0.00001   0.00615   0.00141   0.00756   1.10350
   D51       -3.13615  -0.00001   0.00557   0.00144   0.00701  -3.12914
   D52       -3.10803  -0.00001   0.00546   0.00217   0.00763  -3.10040
   D53       -0.99283   0.00002   0.00565   0.00132   0.00697  -0.98587
   D54        1.05826   0.00000   0.00507   0.00135   0.00642   1.06468
   D55       -1.08201   0.00001   0.01073  -0.00452   0.00620  -1.07581
   D56        1.03923   0.00004   0.01019  -0.00406   0.00612   1.04536
   D57        3.12145   0.00003   0.01171  -0.00387   0.00783   3.12928
   D58        3.07544  -0.00005   0.01040  -0.00393   0.00646   3.08190
   D59       -1.08650  -0.00001   0.00986  -0.00347   0.00639  -1.08012
   D60        0.99572  -0.00003   0.01138  -0.00328   0.00809   1.00381
   D61        1.04535   0.00003   0.01127  -0.00352   0.00774   1.05310
   D62       -3.11659   0.00006   0.01073  -0.00306   0.00767  -3.10892
   D63       -1.03437   0.00005   0.01225  -0.00287   0.00937  -1.02500
   D64       -0.99143  -0.00003  -0.02530  -0.01626  -0.04157  -1.03300
   D65        2.10788   0.00017  -0.02137  -0.01593  -0.03731   2.07057
   D66       -3.13072  -0.00009  -0.02389  -0.01591  -0.03980   3.11267
   D67       -0.03140   0.00011  -0.01996  -0.01558  -0.03554  -0.06694
   D68        1.09823  -0.00016  -0.02713  -0.01727  -0.04440   1.05383
   D69       -2.08565   0.00004  -0.02320  -0.01694  -0.04014  -2.12579
   D70       -2.99525  -0.00004  -0.00562  -0.00706  -0.01268  -3.00793
   D71        0.10446   0.00015  -0.00174  -0.00671  -0.00846   0.09600
   D72       -0.05542   0.00007  -0.00044   0.01004   0.00951  -0.04591
   D73        2.32940   0.00009   0.00092   0.00478   0.00576   2.33517
   D74       -1.05355   0.00001  -0.00225  -0.00065  -0.00288  -1.05643
   D75        1.07870  -0.00001  -0.00254  -0.00070  -0.00323   1.07547
   D76        3.10015  -0.00001  -0.00235  -0.00065  -0.00299   3.09716
   D77       -3.13441   0.00002  -0.00164  -0.00067  -0.00231  -3.13672
   D78       -1.00217  -0.00001  -0.00193  -0.00071  -0.00265  -1.00482
   D79        1.01928   0.00000  -0.00174  -0.00066  -0.00242   1.01686
   D80        1.05537   0.00001  -0.00211  -0.00072  -0.00282   1.05255
   D81       -3.09557  -0.00002  -0.00240  -0.00077  -0.00317  -3.09874
   D82       -1.07412  -0.00002  -0.00221  -0.00072  -0.00294  -1.07705
   D83        0.40807  -0.00008   0.00541   0.00330   0.00869   0.41676
   D84       -2.75905  -0.00004   0.00437   0.00699   0.01134  -2.74770
   D85       -1.72063  -0.00002   0.00598   0.00330   0.00928  -1.71136
   D86        1.39544   0.00002   0.00495   0.00699   0.01193   1.40737
   D87        2.53622  -0.00003   0.00541   0.00325   0.00867   2.54488
   D88       -0.63089   0.00001   0.00438   0.00695   0.01132  -0.61958
   D89        3.12558  -0.00018  -0.00127   0.00002  -0.00127   3.12431
   D90        0.01088  -0.00006  -0.00325  -0.00098  -0.00423   0.00665
   D91        0.00621  -0.00021  -0.00039  -0.00319  -0.00359   0.00262
   D92       -3.10849  -0.00009  -0.00237  -0.00419  -0.00655  -3.11505
   D93       -3.12837   0.00022  -0.00041   0.00430   0.00391  -3.12446
   D94        0.00179   0.00007  -0.00033   0.00006  -0.00027   0.00152
   D95       -0.00618   0.00025  -0.00121   0.00711   0.00592  -0.00026
   D96        3.12398   0.00010  -0.00114   0.00287   0.00174   3.12572
   D97       -0.00403   0.00010   0.00187  -0.00192  -0.00004  -0.00407
   D98       -3.08933   0.00010   0.00812  -0.00136   0.00678  -3.08255
   D99        3.11307  -0.00001   0.00365  -0.00100   0.00264   3.11571
   D100       0.02777  -0.00001   0.00990  -0.00045   0.00946   0.03723
   D101       0.00393  -0.00020   0.00244  -0.00866  -0.00623  -0.00229
   D102      -3.12149  -0.00009   0.00063  -0.00219  -0.00157  -3.12306
   D103      -3.12622  -0.00005   0.00236  -0.00442  -0.00206  -3.12828
   D104       0.03155   0.00005   0.00054   0.00205   0.00259   0.03414
   D105       0.00002   0.00006  -0.00262   0.00645   0.00383   0.00385
   D106       3.08608   0.00006  -0.00881   0.00581  -0.00303   3.08305
   D107       3.12570  -0.00004  -0.00079   0.00010  -0.00068   3.12502
   D108      -0.07143  -0.00004  -0.00699  -0.00055  -0.00754  -0.07897
   D109      -0.03093  -0.00022  -0.00469  -0.00608  -0.01067  -0.04160
   D110      -1.60527  -0.00051  -0.00778  -0.01035  -0.01814  -1.62341
   D111       1.64556   0.00037  -0.00066   0.00005  -0.00061   1.64495
   D112      -3.07987  -0.00012  -0.00286  -0.00585  -0.00886  -3.08873
   D113      -3.10616  -0.00023   0.00268  -0.00534  -0.00256  -3.10873
   D114       1.60267  -0.00051  -0.00041  -0.00962  -0.01003   1.59265
   D115      -1.42968   0.00037   0.00670   0.00079   0.00750  -1.42217
   D116       0.12808  -0.00012   0.00451  -0.00511  -0.00075   0.12733
   D117      -1.06528   0.00002  -0.00072   0.00061  -0.00013  -1.06541
   D118       3.09142  -0.00001  -0.00085   0.00009  -0.00076   3.09065
   D119       1.06497   0.00000  -0.00092   0.00005  -0.00088   1.06408
   D120       1.04492   0.00002  -0.00055   0.00066   0.00011   1.04502
   D121      -1.08157   0.00000  -0.00067   0.00014  -0.00053  -1.08210
   D122      -3.10802   0.00000  -0.00075   0.00010  -0.00065  -3.10867
   D123       3.13588   0.00001  -0.00058   0.00054  -0.00004   3.13585
   D124       1.00940  -0.00002  -0.00070   0.00001  -0.00067   1.00872
   D125      -1.01705  -0.00001  -0.00078  -0.00003  -0.00080  -1.01785
   D126       0.20840   0.00005   0.00118   0.00112   0.00232   0.21072
   D127      -2.92205  -0.00002   0.00046  -0.00446  -0.00398  -2.92603
   D128       2.33126   0.00003   0.00127   0.00133   0.00260   2.33386
   D129      -0.79919  -0.00005   0.00055  -0.00425  -0.00370  -0.80289
   D130      -1.91388   0.00001   0.00094   0.00147   0.00242  -1.91146
   D131       1.23885  -0.00007   0.00022  -0.00411  -0.00387   1.23497
   D132      -3.12857   0.00009  -0.00541   0.00355  -0.00185  -3.13041
   D133       0.01834  -0.00003  -0.00554  -0.00346  -0.00899   0.00935
   D134       0.00349   0.00016  -0.00480   0.00833   0.00355   0.00704
   D135      -3.13279   0.00004  -0.00493   0.00132  -0.00360  -3.13639
   D136       3.12888  -0.00004   0.00265  -0.00018   0.00245   3.13133
   D137      -0.00601   0.00003   0.00288   0.00148   0.00435  -0.00166
   D138      -0.00404  -0.00010   0.00209  -0.00453  -0.00246  -0.00650
   D139      -3.13893  -0.00003   0.00231  -0.00286  -0.00055  -3.13948
   D140      -0.00168  -0.00016   0.00584  -0.00922  -0.00339  -0.00507
   D141       3.03789  -0.00013   0.00121  -0.00921  -0.00800   3.02989
   D142       3.13505  -0.00005   0.00596  -0.00281   0.00315   3.13820
   D143      -0.10856  -0.00002   0.00132  -0.00280  -0.00147  -0.11002
   D144       0.00317   0.00000   0.00148  -0.00105   0.00044   0.00362
   D145      -3.12740   0.00010  -0.00320   0.00190  -0.00129  -3.12869
   D146       3.13808  -0.00007   0.00126  -0.00271  -0.00146   3.13662
   D147       0.00750   0.00003  -0.00343   0.00023  -0.00320   0.00431
   D148      -0.00093   0.00009  -0.00442   0.00619   0.00176   0.00083
   D149      -3.04170   0.00015   0.00106   0.00662   0.00770  -3.03400
   D150       3.12978   0.00000   0.00021   0.00328   0.00348   3.13326
   D151       0.08902   0.00005   0.00569   0.00371   0.00942   0.09844
   D152      -1.46447  -0.00004   0.00320   0.00256   0.00563  -1.45884
   D153       0.33311   0.00004   0.00855   0.00381   0.01237   0.34548
   D154       1.73632   0.00003  -0.00621  -0.00126  -0.00725   1.72907
   D155       3.12643   0.00007  -0.01283  -0.00479  -0.01764   3.10879
   D156       1.55702  -0.00005  -0.00272   0.00229  -0.00057   1.55645
   D157      -2.92858   0.00003   0.00263   0.00354   0.00617  -2.92241
   D158      -1.52537   0.00002  -0.01213  -0.00153  -0.01346  -1.53883
   D159      -0.13526   0.00007  -0.01875  -0.00506  -0.02384  -0.15910
   D160       1.91438  -0.00002   0.01713   0.00405   0.02130   1.93568
   D161       0.11295  -0.00013   0.01172   0.00271   0.01442   0.12736
   D162      -1.29706  -0.00014   0.02609   0.00758   0.03345  -1.26361
   D163      -2.68387  -0.00022   0.03266   0.01105   0.04371  -2.64015
   D164      -0.48072   0.00020   0.02251   0.00934   0.03201  -0.44871
   D165      -2.28215   0.00009   0.01710   0.00800   0.02513  -2.25702
   D166       2.59104   0.00008   0.03147   0.01287   0.04416   2.63519
   D167       1.20423   0.00000   0.03804   0.01634   0.05443   1.25865
   D168       0.95221  -0.00025  -0.00123  -0.00783  -0.00928   0.94293
   D169      -2.20118  -0.00038  -0.00265   0.00219  -0.00071  -2.20189
   D170       0.02623  -0.00012   0.01122   0.00444   0.01546   0.04169
   D171      -3.11273  -0.00004   0.02151   0.01211   0.03347  -3.07926
   D172      -3.10416   0.00001   0.01255  -0.00508   0.00732  -3.09684
   D173       0.04006   0.00009   0.02285   0.00259   0.02533   0.06539
   D174      -1.13156   0.00003   0.03197   0.01114   0.04311  -1.08844
   D175       0.91013   0.00008   0.03230   0.01143   0.04373   0.95386
   D176       3.03383   0.00016   0.03256   0.01262   0.04518   3.07900
   D177       1.99885  -0.00010   0.03058   0.02065   0.05123   2.05008
   D178      -2.24265  -0.00004   0.03091   0.02094   0.05185  -2.19080
   D179      -0.11895   0.00003   0.03117   0.02213   0.05330  -0.06566
   D180       0.75014  -0.00001   0.06647   0.02736   0.09382   0.84396
   D181       2.96155   0.00011  -0.00833  -0.00035  -0.00875   2.95280
   D182       1.30420  -0.00001  -0.01089  -0.00114  -0.01220   1.29200
   D183      -1.72567   0.00036  -0.00747   0.00172  -0.00570  -1.73138
   D184      -0.22970  -0.00031  -0.01247   0.00045  -0.01208  -0.24179
   D185      -1.54491   0.00002  -0.02503  -0.01042  -0.03556  -1.58047
   D186       0.48556  -0.00008  -0.02627  -0.01187  -0.03821   0.44735
   D187       2.56440  -0.00018  -0.02825  -0.01322  -0.04152   2.52288
   D188       1.59406  -0.00006  -0.03532  -0.01808  -0.05352   1.54054
   D189      -2.65866  -0.00015  -0.03656  -0.01953  -0.05617  -2.71483
   D190      -0.57982  -0.00025  -0.03853  -0.02088  -0.05948  -0.63929
   D191       0.67666   0.00009   0.00625   0.00891   0.01504   0.69171
   D192      -2.50384  -0.00015   0.00425   0.00777   0.01193  -2.49191
   D193      -1.39201   0.00007   0.01351   0.01020   0.02364  -1.36837
   D194       1.71067  -0.00017   0.01152   0.00907   0.02052   1.73119
   D195       2.83224   0.00030   0.00802   0.01156   0.01950   2.85174
   D196      -0.34826   0.00006   0.00603   0.01042   0.01638  -0.33188
   D197       1.17760   0.00008   0.01349   0.00225   0.01561   1.19321
   D198      -1.92243   0.00034   0.01559   0.00345   0.01888  -1.90355
   D199      -0.01107   0.00034  -0.00828   0.00340  -0.00489  -0.01596
   D200      -2.97683   0.00052   0.00046   0.00770   0.00813  -2.96870
   D201       3.09070   0.00008  -0.01037   0.00224  -0.00811   3.08259
   D202       0.12494   0.00025  -0.00164   0.00654   0.00491   0.12985
   D203       2.00390   0.00020   0.00529   0.00118   0.00620   2.01010
   D204      -2.72754   0.00050   0.00691   0.00467   0.01142  -2.71611
   D205       0.34364  -0.00026   0.00318  -0.00380  -0.00051   0.34313
   D206      -1.23188   0.00007   0.00357   0.00113   0.00471  -1.22717
   D207      -2.31641  -0.00008  -0.02611  -0.00874  -0.03485  -2.35126
   D208      -0.22722   0.00002  -0.02528  -0.00868  -0.03397  -0.26119
   D209       1.85190  -0.00010  -0.02185  -0.00902  -0.03087   1.82103
   D210       0.99884   0.00010  -0.01735  -0.00441  -0.02175   0.97710
   D211       3.08803   0.00020  -0.01652  -0.00435  -0.02087   3.06716
   D212      -1.11603   0.00008  -0.01308  -0.00469  -0.01777  -1.13380
         Item               Value     Threshold  Converged?
 Maximum Force            0.001118     0.000450     NO 
 RMS     Force            0.000182     0.000300     YES
 Maximum Displacement     0.145179     0.001800     NO 
 RMS     Displacement     0.029979     0.001200     NO 
 Predicted change in Energy=-1.764446D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.359633    3.219559   -2.652797
      2          6           0        3.799705    1.850971   -3.124938
      3          6           0        2.441069    1.529765   -2.566430
      4          6           0        2.015134    0.592746   -1.634822
      5          7           0        1.280527    2.231225   -2.928447
      6          6           0        0.216782    1.705873   -2.230310
      7          7           0        0.629371    0.710518   -1.433585
      8          6           0        5.374549    1.019581    0.479686
      9          6           0        5.928281   -0.043807    1.452948
     10          6           0        5.358018   -1.462731    1.190986
     11          6           0        3.849376   -1.481762    1.378571
     12          8           0        3.292347   -1.169183    2.465081
     13          8           0        3.134112   -1.816279    0.275687
     14          6           0        0.002918    5.025794    2.715303
     15          6           0       -0.340681    3.884468    3.697716
     16          6           0       -0.667793    2.585989    3.007362
     17          6           0       -0.334129    2.074321    1.762250
     18          7           0       -1.432797    1.576148    3.613798
     19          6           0       -1.541523    0.512583    2.751537
     20          7           0       -0.884664    0.791858    1.617365
     21          6           0       -4.591805    3.868254   -1.046280
     22          6           0       -4.956783    2.607569   -1.860874
     23          6           0       -3.964732    1.497080   -1.648938
     24          6           0       -2.952910    1.345506   -0.715757
     25          7           0       -3.899868    0.336261   -2.439510
     26          6           0       -2.874770   -0.457579   -1.980764
     27          7           0       -2.286834    0.135188   -0.936862
     28          1           0        5.352644    3.392194   -3.084659
     29          1           0        4.451446    3.245735   -1.561372
     30          1           0        3.712361    4.051330   -2.961581
     31          1           0        4.487024    1.054337   -2.819912
     32          1           0        3.769092    1.831582   -4.224607
     33          1           0        2.604783   -0.144712   -1.113369
     34          1           0        1.235265    2.989866   -3.596401
     35          1           0       -0.796390    2.059356   -2.329233
     36          1           0        4.288098    1.130783    0.588903
     37          1           0        5.588303    0.745046   -0.562977
     38          1           0        5.834312    1.997906    0.672667
     39          1           0        7.022826   -0.087013    1.367761
     40          1           0        5.693567    0.242398    2.485923
     41          1           0        5.600626   -1.799911    0.177728
     42          1           0        5.802390   -2.165976    1.907591
     43          1           0        0.879172    4.773801    2.105482
     44          1           0        0.236817    5.942738    3.267776
     45          1           0       -0.837341    5.235983    2.042425
     46          1           0        0.506316    3.732376    4.382955
     47          1           0       -1.193396    4.189703    4.322290
     48          1           0        0.266034    2.518909    0.985955
     49          1           0       -1.828767    1.619384    4.544439
     50          1           0       -2.083401   -0.400890    2.935037
     51          1           0       -4.585646    3.656606    0.029844
     52          1           0       -3.604153    4.252037   -1.329347
     53          1           0       -5.326954    4.660786   -1.224431
     54          1           0       -5.005615    2.864527   -2.929406
     55          1           0       -5.964691    2.270724   -1.575829
     56          1           0       -2.664363    2.009280    0.079712
     57          1           0       -4.503245    0.122207   -3.223713
     58          1           0       -2.577330   -1.406101   -2.395771
     59          8           0        0.827020   -1.375138    0.874694
     60          1           0        0.975754   -1.097290    1.803858
     61          1           0        2.030433   -1.665170    0.477378
     62          6           0       -3.020534   -3.075825    1.144923
     63          8           0       -2.470074   -2.045439    1.626912
     64          7           0       -2.286749   -4.091662    0.584917
     65          6           0       -0.825242   -4.070864    0.556133
     66          6           0       -0.256291   -3.411220   -0.709620
     67          8           0       -0.803720   -2.367051   -1.203110
     68          7           0        0.863044   -3.964341   -1.223262
     69          1           0       -0.473435   -3.449617    1.386054
     70          1           0       -0.444295   -5.090555    0.682884
     71          1           0       -2.771564   -4.873440    0.161863
     72          1           0        1.267264   -4.762684   -0.744327
     73          6           0        1.664997   -3.351500   -2.297575
     74          1           0        1.923499   -4.107927   -3.046590
     75          1           0        1.073109   -2.562085   -2.764588
     76          1           0        2.577743   -2.917142   -1.874585
     77          6           0       -4.528388   -3.260218    1.156992
     78          1           0       -4.875899   -3.291315    2.195616
     79          1           0       -4.998876   -2.393792    0.679547
     80          1           0       -4.858310   -4.172379    0.648741
     81         29           0       -0.635386   -0.493812    0.006326
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0954740      0.0745519      0.0637408
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5174.2798159809 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34066 LenP2D=  123693.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999949   -0.007113    0.000018    0.007161 Ang=  -1.16 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47828767     A.U. after   17 cycles
            NFock= 17  Conv=0.47D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34066 LenP2D=  123693.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000037964   -0.000170478   -0.000080500
      3        6          -0.000144258   -0.000079102    0.000626396
      4        6           0.000185191    0.000020992   -0.000665365
      5        7           0.000101542    0.000168138   -0.000461756
      6        6           0.000115769   -0.000073482    0.000297680
      7        7          -0.000112787    0.000555271    0.000182463
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000053905   -0.000054984   -0.000172809
     10        6           0.000149076   -0.000249695    0.000162385
     11        6          -0.000138263    0.000346122    0.000154869
     12        8          -0.000188427   -0.000066946    0.000047601
     13        8           0.000327114    0.000186382   -0.000138635
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000039734   -0.000055692    0.000021251
     16        6           0.000282514   -0.000129133   -0.000008039
     17        6          -0.000126555   -0.000048461   -0.000448022
     18        7          -0.000271839    0.000135329    0.000293888
     19        6          -0.000031546   -0.000481873   -0.000721020
     20        7          -0.000058966    0.000290205    0.001054164
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000034258   -0.000034619    0.000066663
     23        6           0.000128617    0.000218049   -0.000200014
     24        6          -0.000301722   -0.000239755   -0.000273810
     25        7           0.000072175   -0.000241437    0.000107362
     26        6           0.000117099    0.000375462    0.000109667
     27        7           0.000300699    0.000257724    0.000676195
     28        1           0.000016925   -0.000085584    0.000059063
     29        1          -0.000000463   -0.000022021    0.000072476
     30        1          -0.000028918   -0.000069825    0.000006400
     31        1           0.000006950   -0.000107462    0.000035762
     32        1          -0.000001687    0.000128411   -0.000033188
     33        1           0.000092357   -0.000107608    0.000076033
     34        1          -0.000003752    0.000002281    0.000001036
     35        1           0.000002981   -0.000047213    0.000080327
     36        1          -0.000007979    0.000047916    0.000033436
     37        1          -0.000047983   -0.000016997   -0.000019311
     38        1          -0.000000439    0.000065362    0.000001769
     39        1          -0.000006479    0.000033859   -0.000037970
     40        1           0.000065435    0.000005057    0.000017984
     41        1           0.000049838   -0.000000652    0.000027823
     42        1          -0.000025138    0.000052381    0.000061233
     43        1          -0.000017772    0.000012027   -0.000049939
     44        1           0.000019824   -0.000023546   -0.000030014
     45        1           0.000001014   -0.000043116   -0.000025233
     46        1           0.000008393    0.000034668   -0.000001033
     47        1          -0.000024842    0.000029191   -0.000018143
     48        1          -0.000036580    0.000115411    0.000015486
     49        1           0.000003787   -0.000037674   -0.000004391
     50        1           0.000163431    0.000037923   -0.000002088
     51        1          -0.000011784   -0.000024068    0.000006076
     52        1          -0.000009920    0.000016226   -0.000025653
     53        1           0.000002594    0.000012149    0.000005219
     54        1          -0.000028549   -0.000046760   -0.000045387
     55        1          -0.000051951   -0.000009114   -0.000032552
     56        1           0.000065451    0.000133079    0.000101563
     57        1           0.000002171    0.000024813    0.000010155
     58        1          -0.000049437   -0.000081217   -0.000062415
     59        8           0.001425037    0.000686322    0.001433250
     60        1          -0.000164988   -0.000305040   -0.000270730
     61        1          -0.000415963   -0.000086209   -0.000867244
     62        6          -0.000277158   -0.001926603   -0.000585737
     63        8           0.001524981    0.002051427    0.000552721
     64        7          -0.001016385    0.000579598    0.000014975
     65        6           0.001294177   -0.000212372   -0.001573440
     66        6           0.000191582   -0.000318286    0.000304304
     67        8          -0.000541705    0.000097536    0.000399299
     68        7          -0.000270211    0.000172930    0.000289460
     69        1          -0.001031415   -0.000344576    0.000538266
     70        1          -0.000368928    0.000018027    0.000019377
     71        1           0.000064157    0.000226551    0.000316775
     72        1           0.000189747    0.000130811   -0.000153740
     73        6          -0.000326177    0.000191756   -0.000523869
     74        1           0.000202971   -0.000115508   -0.000079199
     75        1          -0.000038787    0.000038320    0.000177131
     76        1           0.000132414   -0.000077016    0.000361742
     77        6           0.000002423   -0.000223363    0.000097845
     78        1           0.000285756    0.000028751    0.000163442
     79        1          -0.000040440    0.000107703    0.000109963
     80        1           0.000018371    0.000051719    0.000086585
     81       29          -0.001476890   -0.001680950   -0.001823292
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002051427 RMS     0.000406591

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001248880 RMS     0.000190913
 Search for a local minimum.
 Step number  21 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   19   20   21
 DE= -2.10D-04 DEPred=-1.76D-04 R= 1.19D+00
 TightC=F SS=  1.41D+00  RLast= 3.72D-01 DXNew= 3.4241D+00 1.1153D+00
 Trust test= 1.19D+00 RLast= 3.72D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
     Eigenvalues ---    0.00106   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00256   0.00285   0.00380   0.00456   0.00530
     Eigenvalues ---    0.00607   0.00691   0.00747   0.00810   0.00827
     Eigenvalues ---    0.00966   0.01273   0.01285   0.01322   0.01398
     Eigenvalues ---    0.01418   0.01487   0.01571   0.01642   0.01685
     Eigenvalues ---    0.01813   0.01828   0.01834   0.01845   0.01935
     Eigenvalues ---    0.01951   0.01970   0.02024   0.02037   0.02098
     Eigenvalues ---    0.02123   0.02257   0.02269   0.02286   0.02322
     Eigenvalues ---    0.02412   0.02467   0.02719   0.02881   0.03117
     Eigenvalues ---    0.03329   0.03492   0.03758   0.03853   0.04005
     Eigenvalues ---    0.04037   0.04298   0.04451   0.04732   0.04822
     Eigenvalues ---    0.05180   0.05195   0.05380   0.05381   0.05387
     Eigenvalues ---    0.05399   0.05409   0.05420   0.05471   0.05504
     Eigenvalues ---    0.05523   0.05527   0.05530   0.05920   0.06002
     Eigenvalues ---    0.06816   0.06912   0.07176   0.07473   0.07498
     Eigenvalues ---    0.07665   0.07882   0.08315   0.08527   0.09096
     Eigenvalues ---    0.09261   0.09381   0.09452   0.09562   0.09637
     Eigenvalues ---    0.10493   0.11197   0.12070   0.12276   0.12548
     Eigenvalues ---    0.12740   0.12839   0.12983   0.13299   0.13515
     Eigenvalues ---    0.13588   0.13931   0.14287   0.15117   0.15842
     Eigenvalues ---    0.15963   0.15975   0.15986   0.15996   0.15998
     Eigenvalues ---    0.15999   0.15999   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16002   0.16005
     Eigenvalues ---    0.16013   0.16020   0.16024   0.16034   0.16058
     Eigenvalues ---    0.16110   0.16190   0.16544   0.16892   0.17621
     Eigenvalues ---    0.17997   0.18518   0.18942   0.20548   0.21350
     Eigenvalues ---    0.21689   0.21892   0.22257   0.22384   0.22664
     Eigenvalues ---    0.22812   0.22914   0.23033   0.23551   0.23675
     Eigenvalues ---    0.23751   0.24382   0.24867   0.24940   0.25115
     Eigenvalues ---    0.25398   0.25910   0.26401   0.27078   0.27488
     Eigenvalues ---    0.28065   0.28098   0.28210   0.28444   0.30027
     Eigenvalues ---    0.30185   0.30569   0.31323   0.31544   0.31698
     Eigenvalues ---    0.31799   0.33606   0.33656   0.33658   0.33664
     Eigenvalues ---    0.33671   0.33815   0.33838   0.33864   0.33902
     Eigenvalues ---    0.33912   0.33970   0.33981   0.33999   0.34032
     Eigenvalues ---    0.34048   0.34065   0.34085   0.34099   0.34128
     Eigenvalues ---    0.34167   0.34169   0.34178   0.34189   0.34219
     Eigenvalues ---    0.34231   0.34244   0.34254   0.34313   0.34641
     Eigenvalues ---    0.34904   0.35362   0.36071   0.36307   0.36328
     Eigenvalues ---    0.36366   0.36389   0.36425   0.37022   0.39259
     Eigenvalues ---    0.39523   0.40423   0.42391   0.42517   0.42859
     Eigenvalues ---    0.45161   0.45187   0.45420   0.45527   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45751   0.48551   0.48601
     Eigenvalues ---    0.49177   0.49784   0.51610   0.53613   0.54920
     Eigenvalues ---    0.54966   0.55389   0.55534   0.72000   0.79409
     Eigenvalues ---    0.796441000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18   17
 RFO step:  Lambda=-4.08129716D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.03204    0.73374   -0.81709   -0.11643    0.16774
 Iteration  1 RMS(Cart)=  0.01342401 RMS(Int)=  0.00005780
 Iteration  2 RMS(Cart)=  0.00012729 RMS(Int)=  0.00002266
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00002266
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599  -0.00005   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250  -0.00038   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00013   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00002   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00019   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695  -0.00007   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140  -0.00004   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547  -0.00010   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582  -0.00018   0.00000   0.00000   0.00000   6.01582
   X21        7.85811  -0.00003   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00003   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220  -0.00004   0.00000   0.00000   0.00000  -0.89220
    R1        2.93332  -0.00017   0.00029  -0.00015   0.00015   2.93347
    R2        2.07214  -0.00003   0.00000   0.00001   0.00000   2.07214
    R3        2.07037   0.00007  -0.00010   0.00005  -0.00006   2.07031
    R4        2.07539   0.00005  -0.00011   0.00000  -0.00010   2.07529
    R5        2.84151   0.00002  -0.00010   0.00003  -0.00007   2.84144
    R6        2.07016  -0.00009   0.00002  -0.00007  -0.00005   2.07010
    R7        2.07920   0.00002   0.00003  -0.00002   0.00001   2.07921
    R8        2.62347  -0.00025   0.00004  -0.00029  -0.00026   2.62321
    R9        2.65233   0.00009   0.00005   0.00023   0.00028   2.65261
   R10        2.65552  -0.00023   0.00041  -0.00002   0.00038   2.65591
   R11        2.03832  -0.00010   0.00010   0.00002   0.00012   2.03844
   R12        2.60134   0.00013  -0.00041  -0.00009  -0.00050   2.60084
   R13        1.91203   0.00000   0.00002   0.00002   0.00004   1.91207
   R14        2.53232  -0.00001   0.00008   0.00005   0.00014   2.53246
   R15        2.03640   0.00002  -0.00002   0.00007   0.00005   2.03644
   R16        4.27737  -0.00045  -0.00772  -0.00991  -0.01762   4.25974
   R17        2.91818   0.00001  -0.00012   0.00002  -0.00009   2.91808
   R18        2.07412  -0.00001   0.00004   0.00000   0.00003   2.07415
   R19        2.07716   0.00002   0.00003   0.00000   0.00003   2.07718
   R20        2.07504  -0.00005   0.00001  -0.00001   0.00000   2.07504
   R21        2.93192   0.00010   0.00024   0.00058   0.00082   2.93274
   R22        2.07625   0.00002   0.00002   0.00002   0.00004   2.07629
   R23        2.07358   0.00003   0.00004   0.00005   0.00009   2.07366
   R24        2.87310  -0.00016  -0.00013  -0.00027  -0.00041   2.87269
   R25        2.06944  -0.00003  -0.00004  -0.00009  -0.00013   2.06930
   R26        2.07487   0.00008  -0.00020  -0.00001  -0.00021   2.07465
   R27        2.38172  -0.00002   0.00032   0.00016   0.00047   2.38220
   R28        2.56325   0.00041  -0.00040  -0.00015  -0.00056   2.56269
   R29        2.13934  -0.00012   0.00201   0.00192   0.00393   2.14326
   R30        2.91889  -0.00009   0.00017  -0.00017   0.00001   2.91890
   R31        2.07285   0.00005  -0.00006   0.00005  -0.00001   2.07284
   R32        2.07071  -0.00001  -0.00002   0.00002  -0.00001   2.07071
   R33        2.07266   0.00003  -0.00003   0.00001  -0.00002   2.07264
   R34        2.84693  -0.00002  -0.00004  -0.00018  -0.00022   2.84671
   R35        2.07877   0.00000   0.00002  -0.00003  -0.00001   2.07876
   R36        2.07903  -0.00004  -0.00006  -0.00004  -0.00010   2.07893
   R37        2.62083   0.00023  -0.00001   0.00005   0.00005   2.62087
   R38        2.65422  -0.00008   0.00018  -0.00002   0.00016   2.65438
   R39        2.65154  -0.00003   0.00008  -0.00010  -0.00002   2.65152
   R40        2.03573  -0.00004   0.00006  -0.00001   0.00005   2.03578
   R41        2.59553   0.00006  -0.00029  -0.00018  -0.00046   2.59507
   R42        1.91297   0.00000   0.00001   0.00001   0.00001   1.91298
   R43        2.53238  -0.00052   0.00054   0.00001   0.00055   2.53293
   R44        2.03682   0.00013   0.00009   0.00032   0.00040   2.03722
   R45        3.92342   0.00025  -0.00275  -0.00300  -0.00575   3.91767
   R46        2.91906   0.00003  -0.00005   0.00011   0.00005   2.91911
   R47        2.07257   0.00000   0.00000  -0.00001  -0.00001   2.07256
   R48        2.07257   0.00001  -0.00001   0.00001   0.00000   2.07257
   R49        2.07034  -0.00001   0.00002  -0.00001   0.00001   2.07035
   R50        2.84231   0.00008   0.00001   0.00027   0.00028   2.84258
   R51        2.07885   0.00006  -0.00005   0.00006   0.00001   2.07886
   R52        2.07921  -0.00006   0.00005  -0.00007  -0.00001   2.07919
   R53        2.61683   0.00009   0.00000   0.00001   0.00002   2.61685
   R54        2.65687  -0.00014   0.00032  -0.00009   0.00022   2.65709
   R55        2.64387  -0.00005   0.00025   0.00035   0.00060   2.64447
   R56        2.03234  -0.00001   0.00001  -0.00003  -0.00002   2.03232
   R57        2.59894   0.00016   0.00006   0.00010   0.00015   2.59910
   R58        1.91307  -0.00001   0.00001   0.00000   0.00001   1.91308
   R59        2.52600   0.00009  -0.00044   0.00003  -0.00040   2.52560
   R60        2.03564  -0.00003   0.00006  -0.00009  -0.00003   2.03561
   R61        3.78537  -0.00011   0.00072   0.00065   0.00138   3.78674
   R62        1.85412  -0.00019   0.00057  -0.00005   0.00052   1.85464
   R63        2.45677   0.00054  -0.00229  -0.00246  -0.00475   2.45202
   R64        3.61991  -0.00022   0.00079   0.00033   0.00111   3.62103
   R65        2.38811  -0.00125   0.00053  -0.00100  -0.00044   2.38767
   R66        2.59380   0.00091  -0.00085   0.00085   0.00000   2.59380
   R67        2.87075   0.00028  -0.00046   0.00027  -0.00019   2.87056
   R68        5.47692   0.00109   0.02954   0.06584   0.09536   5.57228
   R69        2.76266  -0.00009   0.00007   0.00033   0.00038   2.76305
   R70        1.91339   0.00003   0.00000   0.00000   0.00000   1.91339
   R71        2.90365  -0.00082  -0.00002  -0.00145  -0.00143   2.90222
   R72        2.06878   0.00101  -0.00051   0.00074   0.00023   2.06902
   R73        2.07092   0.00010   0.00005   0.00017   0.00022   2.07113
   R74        2.41523  -0.00043   0.00030   0.00000   0.00033   2.41556
   R75        2.55126   0.00021   0.00032  -0.00002   0.00030   2.55156
   R76        4.22560  -0.00047  -0.00833  -0.01109  -0.01945   4.20615
   R77        1.91798   0.00001  -0.00005   0.00007   0.00002   1.91800
   R78        2.78557   0.00005  -0.00036   0.00001  -0.00035   2.78522
   R79        2.07012  -0.00003   0.00017  -0.00013   0.00004   2.07016
   R80        2.06284  -0.00010  -0.00003  -0.00005  -0.00008   2.06276
   R81        2.07069   0.00004   0.00004   0.00022   0.00027   2.07096
   R82        2.07050   0.00024  -0.00016   0.00019   0.00003   2.07052
   R83        2.07010  -0.00014  -0.00001  -0.00004  -0.00005   2.07004
   R84        2.06940   0.00000   0.00013  -0.00006   0.00007   2.06947
    A1        1.92376   0.00013  -0.00030   0.00030   0.00000   1.92376
    A2        1.93297   0.00000   0.00000  -0.00013  -0.00013   1.93283
    A3        1.94941   0.00005  -0.00025   0.00003  -0.00023   1.94918
    A4        1.88882  -0.00005   0.00004  -0.00005   0.00000   1.88882
    A5        1.87943  -0.00009   0.00033  -0.00007   0.00026   1.87969
    A6        1.88745  -0.00004   0.00020  -0.00007   0.00013   1.88758
    A7        1.98373  -0.00007   0.00009  -0.00021  -0.00011   1.98361
    A8        1.90725  -0.00006   0.00032  -0.00051  -0.00020   1.90706
    A9        1.90665   0.00013  -0.00060   0.00059   0.00000   1.90664
   A10        1.88403   0.00003   0.00052  -0.00005   0.00047   1.88450
   A11        1.92019   0.00001  -0.00048   0.00023  -0.00025   1.91994
   A12        1.85765  -0.00003   0.00018  -0.00006   0.00012   1.85777
   A13        2.30588  -0.00008   0.00055  -0.00006   0.00048   2.30636
   A14        2.14665   0.00011  -0.00056   0.00014  -0.00040   2.14625
   A15        1.83042  -0.00002   0.00002  -0.00002  -0.00002   1.83041
   A16        1.91993   0.00014  -0.00023  -0.00001  -0.00024   1.91969
   A17        2.23719   0.00002  -0.00030   0.00001  -0.00029   2.23690
   A18        2.12605  -0.00015   0.00052   0.00002   0.00055   2.12659
   A19        1.89380  -0.00006   0.00020   0.00012   0.00032   1.89411
   A20        2.19197   0.00003  -0.00005  -0.00007  -0.00012   2.19185
   A21        2.19739   0.00004  -0.00015  -0.00002  -0.00017   2.19722
   A22        1.92525  -0.00007  -0.00005  -0.00022  -0.00028   1.92497
   A23        2.15891   0.00005   0.00013   0.00030   0.00043   2.15935
   A24        2.19902   0.00002  -0.00009  -0.00008  -0.00017   2.19884
   A25        1.85535   0.00002   0.00006   0.00018   0.00023   1.85559
   A26        2.21121   0.00013  -0.00108  -0.00127  -0.00238   2.20883
   A27        2.21604  -0.00015   0.00107   0.00112   0.00222   2.21825
   A28        1.94121  -0.00007   0.00008  -0.00015  -0.00007   1.94114
   A29        1.93491   0.00003  -0.00006   0.00012   0.00007   1.93498
   A30        1.93117  -0.00005  -0.00015  -0.00007  -0.00023   1.93095
   A31        1.88829   0.00004  -0.00025  -0.00009  -0.00033   1.88797
   A32        1.88252   0.00005   0.00014   0.00016   0.00030   1.88283
   A33        1.88369   0.00000   0.00023   0.00003   0.00027   1.88396
   A34        1.97312   0.00037   0.00015   0.00116   0.00130   1.97442
   A35        1.91286  -0.00008  -0.00004   0.00012   0.00008   1.91295
   A36        1.91453  -0.00012   0.00026  -0.00041  -0.00015   1.91438
   A37        1.89348  -0.00012  -0.00025  -0.00022  -0.00047   1.89301
   A38        1.89533  -0.00014   0.00007  -0.00060  -0.00052   1.89481
   A39        1.87166   0.00008  -0.00021  -0.00012  -0.00034   1.87132
   A40        1.93407   0.00020  -0.00027   0.00011  -0.00017   1.93390
   A41        1.93519   0.00000  -0.00014  -0.00022  -0.00036   1.93483
   A42        1.90372  -0.00009  -0.00075  -0.00054  -0.00128   1.90244
   A43        1.90724  -0.00011   0.00059  -0.00018   0.00042   1.90766
   A44        1.88920  -0.00004  -0.00014   0.00024   0.00009   1.88930
   A45        1.89338   0.00004   0.00073   0.00061   0.00134   1.89472
   A46        2.14338  -0.00024  -0.00037  -0.00035  -0.00071   2.14267
   A47        2.01088   0.00001   0.00025   0.00037   0.00060   2.01148
   A48        2.12827   0.00022   0.00008   0.00008   0.00016   2.12843
   A49        1.91379   0.00011   0.00070  -0.00020   0.00052   1.91431
   A50        1.94072   0.00000  -0.00026   0.00011  -0.00016   1.94057
   A51        1.92317   0.00004   0.00000   0.00012   0.00012   1.92329
   A52        1.94054   0.00004  -0.00005  -0.00006  -0.00012   1.94043
   A53        1.87761  -0.00001  -0.00007  -0.00005  -0.00011   1.87750
   A54        1.89120  -0.00003   0.00019  -0.00015   0.00005   1.89124
   A55        1.88860  -0.00005   0.00020   0.00002   0.00023   1.88883
   A56        1.97546   0.00005  -0.00001  -0.00036  -0.00037   1.97510
   A57        1.90401   0.00002  -0.00022   0.00022  -0.00001   1.90400
   A58        1.90550  -0.00001   0.00006   0.00016   0.00022   1.90571
   A59        1.91077  -0.00005  -0.00017   0.00004  -0.00013   1.91064
   A60        1.90814  -0.00002   0.00024  -0.00004   0.00019   1.90833
   A61        1.85616   0.00000   0.00012   0.00001   0.00013   1.85629
   A62        2.31467   0.00020  -0.00029   0.00001  -0.00028   2.31439
   A63        2.14135  -0.00021   0.00037  -0.00027   0.00010   2.14145
   A64        1.82700   0.00001  -0.00013   0.00024   0.00011   1.82711
   A65        1.91294  -0.00018  -0.00006  -0.00050  -0.00056   1.91239
   A66        2.25072   0.00015  -0.00010   0.00042   0.00032   2.25103
   A67        2.11928   0.00003   0.00024   0.00006   0.00029   2.11957
   A68        1.90583  -0.00008   0.00040   0.00007   0.00047   1.90630
   A69        2.18863   0.00001   0.00005  -0.00004   0.00001   2.18865
   A70        2.18861   0.00007  -0.00043   0.00000  -0.00043   2.18818
   A71        1.90832   0.00009  -0.00041  -0.00033  -0.00074   1.90758
   A72        2.20084  -0.00006   0.00096   0.00079   0.00175   2.20260
   A73        2.17382  -0.00002  -0.00051  -0.00042  -0.00093   2.17289
   A74        1.87068   0.00017   0.00018   0.00052   0.00070   1.87138
   A75        2.21305  -0.00022   0.00003  -0.00084  -0.00081   2.21224
   A76        2.19757   0.00006  -0.00029   0.00062   0.00033   2.19790
   A77        1.94041   0.00005  -0.00001   0.00015   0.00014   1.94055
   A78        1.94148  -0.00005   0.00008  -0.00010  -0.00002   1.94146
   A79        1.92420   0.00000  -0.00001  -0.00004  -0.00005   1.92415
   A80        1.89200   0.00000   0.00000   0.00000   0.00000   1.89200
   A81        1.87855  -0.00002   0.00000  -0.00001   0.00000   1.87854
   A82        1.88511   0.00002  -0.00006   0.00000  -0.00007   1.88504
   A83        1.95241   0.00003   0.00008   0.00044   0.00053   1.95294
   A84        1.90930  -0.00004  -0.00022  -0.00024  -0.00046   1.90885
   A85        1.90676   0.00001   0.00027   0.00003   0.00029   1.90705
   A86        1.91623   0.00000  -0.00001  -0.00014  -0.00015   1.91607
   A87        1.91948  -0.00001  -0.00009  -0.00005  -0.00014   1.91935
   A88        1.85718   0.00001  -0.00004  -0.00006  -0.00011   1.85708
   A89        2.28857  -0.00008   0.00012   0.00003   0.00016   2.28872
   A90        2.16613   0.00007  -0.00014   0.00006  -0.00009   2.16604
   A91        1.82848   0.00001   0.00002  -0.00009  -0.00008   1.82841
   A92        1.91352   0.00003  -0.00017   0.00012  -0.00005   1.91347
   A93        2.24840   0.00006   0.00029   0.00021   0.00049   2.24889
   A94        2.12126  -0.00009  -0.00012  -0.00032  -0.00044   2.12083
   A95        1.90011   0.00002  -0.00008   0.00014   0.00006   1.90017
   A96        2.19279   0.00001   0.00001   0.00000   0.00001   2.19280
   A97        2.19025  -0.00003   0.00007  -0.00013  -0.00006   2.19019
   A98        1.90961  -0.00005   0.00004   0.00003   0.00007   1.90968
   A99        2.19636   0.00000   0.00009  -0.00021  -0.00012   2.19624
   A100       2.17718   0.00005  -0.00012   0.00018   0.00006   2.17724
   A101       1.87302  -0.00001   0.00021  -0.00018   0.00002   1.87304
   A102       2.20152   0.00000  -0.00299  -0.00271  -0.00568   2.19584
   A103       2.20320   0.00001   0.00245   0.00248   0.00488   2.20809
   A104       1.78470   0.00035  -0.00185   0.00045  -0.00140   1.78330
   A105       1.99845   0.00012   0.00042   0.00025   0.00065   1.99910
   A106       2.30604  -0.00069  -0.00033  -0.00512  -0.00551   2.30054
   A107       2.12490  -0.00012  -0.00066  -0.00129  -0.00188   2.12302
   A108       2.12738  -0.00027   0.00093   0.00027   0.00115   2.12853
   A109       2.03090   0.00039  -0.00026   0.00099   0.00068   2.03158
   A110       2.09322  -0.00029  -0.00161  -0.01379  -0.01530   2.07792
   A111       2.13170   0.00050  -0.00089   0.00067  -0.00023   2.13147
   A112       2.07822  -0.00030   0.00098  -0.00061   0.00033   2.07855
   A113       2.07309  -0.00021  -0.00010  -0.00009  -0.00024   2.07285
   A114       1.97414   0.00039   0.00134   0.00171   0.00311   1.97725
   A115       1.89063   0.00043  -0.00328   0.00136  -0.00196   1.88867
   A116       1.90922   0.00009  -0.00045   0.00134   0.00087   1.91009
   A117       1.83576  -0.00059   0.00006  -0.00258  -0.00249   1.83327
   A118       1.94552  -0.00022   0.00137  -0.00046   0.00085   1.94638
   A119       1.90565  -0.00011   0.00086  -0.00159  -0.00074   1.90491
   A120       2.10622  -0.00014  -0.00067   0.00003  -0.00049   2.10573
   A121       2.03143  -0.00027   0.00071  -0.00041   0.00022   2.03166
   A122       2.14472   0.00041  -0.00024   0.00056   0.00025   2.14497
   A123       2.03010   0.00040   0.00466   0.00492   0.00962   2.03972
   A124       2.06341   0.00004  -0.00050   0.00006  -0.00047   2.06294
   A125       2.16279  -0.00009  -0.00065  -0.00013  -0.00081   2.16198
   A126       2.04234   0.00005   0.00047   0.00029   0.00074   2.04308
   A127       1.91731   0.00018   0.00022   0.00034   0.00055   1.91787
   A128       1.89386  -0.00014   0.00070  -0.00059   0.00011   1.89396
   A129       1.91414  -0.00047   0.00096  -0.00078   0.00018   1.91432
   A130       1.91217   0.00001  -0.00009   0.00020   0.00011   1.91228
   A131       1.91888   0.00033  -0.00159   0.00107  -0.00052   1.91836
   A132       1.90725   0.00008  -0.00017  -0.00026  -0.00043   1.90682
   A133       1.90264   0.00031  -0.00135   0.00128  -0.00006   1.90258
   A134       1.90375  -0.00002   0.00106  -0.00050   0.00056   1.90431
   A135       1.97845  -0.00002   0.00036  -0.00006   0.00030   1.97876
   A136       1.87484  -0.00013   0.00048  -0.00049  -0.00001   1.87483
   A137       1.89733  -0.00017  -0.00029  -0.00018  -0.00047   1.89687
   A138       1.90407   0.00003  -0.00026  -0.00008  -0.00034   1.90373
   A139       1.80414  -0.00001   0.00173   0.00187   0.00359   1.80773
   A140       1.56485   0.00017   0.00207   0.00418   0.00628   1.57113
   A141       1.67760   0.00057   0.00239   0.00473   0.00711   1.68471
   A142       3.03452  -0.00008   0.00037   0.00325   0.00359   3.03811
   A143       1.71502  -0.00020   0.00303   0.00694   0.01000   1.72501
   A144       1.64279  -0.00014   0.00038  -0.00155  -0.00125   1.64154
   A145       1.59561  -0.00002   0.00043   0.00004   0.00038   1.59599
   A146       1.39147   0.00005  -0.00338  -0.00509  -0.00843   1.38304
   A147       1.48017  -0.00023  -0.00247  -0.00201  -0.00450   1.47567
   A148       1.51709   0.00017  -0.00033  -0.00049  -0.00093   1.51615
   A149       1.55428  -0.00051  -0.00193  -0.00657  -0.00846   1.54582
   A150       1.48793  -0.00027  -0.00238  -0.00216  -0.00469   1.48324
   A151       1.37585   0.00017  -0.00128  -0.00384  -0.00516   1.37069
   A152       3.11552   0.00006  -0.00017   0.00646   0.00628   3.12181
   A153       3.51916  -0.00021   0.00477   0.00881   0.01359   3.53274
   A154       3.24245   0.00074   0.00446   0.00891   0.01339   3.25584
   A155       3.31308   0.00015   0.00199  -0.00873  -0.00677   3.30630
   A156       3.12414  -0.00009  -0.00069   0.00055  -0.00016   3.12398
   A157       3.26533   0.00002   0.00206   0.00084   0.00286   3.26819
    D1        3.13270  -0.00004   0.00088  -0.00079   0.00009   3.13280
    D2        1.02715   0.00002  -0.00008  -0.00022  -0.00029   1.02686
    D3       -0.99876   0.00002  -0.00013  -0.00019  -0.00032  -0.99908
    D4        1.04300  -0.00005   0.00102  -0.00083   0.00018   1.04318
    D5       -1.06255   0.00000   0.00007  -0.00026  -0.00020  -1.06275
    D6       -3.08847   0.00000   0.00001  -0.00024  -0.00023  -3.08869
    D7       -1.06192  -0.00003   0.00093  -0.00066   0.00027  -1.06165
    D8        3.11571   0.00002  -0.00002  -0.00009  -0.00011   3.11560
    D9        1.08979   0.00002  -0.00008  -0.00007  -0.00014   1.08965
   D10       -1.92009   0.00002   0.00200   0.00276   0.00477  -1.91532
   D11        1.19431   0.00011   0.00255   0.00632   0.00888   1.20319
   D12        0.19847  -0.00009   0.00283   0.00195   0.00478   0.20326
   D13       -2.97031   0.00000   0.00338   0.00550   0.00889  -2.96143
   D14        2.21879  -0.00010   0.00308   0.00197   0.00505   2.22384
   D15       -0.94999  -0.00001   0.00363   0.00553   0.00916  -0.94084
   D16        3.12244  -0.00006  -0.00058  -0.00252  -0.00309   3.11934
   D17       -0.02540   0.00005  -0.00015   0.00115   0.00100  -0.02440
   D18        0.00444  -0.00014  -0.00105  -0.00560  -0.00665  -0.00221
   D19        3.13980  -0.00003  -0.00062  -0.00194  -0.00256   3.13724
   D20       -3.12704   0.00012   0.00096   0.00475   0.00572  -3.12132
   D21        0.02278  -0.00003   0.00137  -0.00018   0.00119   0.02397
   D22       -0.00632   0.00018   0.00140   0.00748   0.00888   0.00256
   D23       -3.13968   0.00004   0.00180   0.00255   0.00435  -3.13533
   D24       -0.00089   0.00005   0.00031   0.00161   0.00192   0.00103
   D25       -3.10758   0.00002  -0.00087   0.00058  -0.00027  -3.10786
   D26       -3.13671  -0.00005  -0.00008  -0.00178  -0.00186  -3.13858
   D27        0.03978  -0.00008  -0.00126  -0.00281  -0.00406   0.03572
   D28        0.00611  -0.00016  -0.00128  -0.00688  -0.00816  -0.00205
   D29       -3.13241  -0.00011   0.00020  -0.00447  -0.00426  -3.13668
   D30        3.13945  -0.00002  -0.00169  -0.00193  -0.00362   3.13583
   D31        0.00092   0.00003  -0.00020   0.00048   0.00028   0.00121
   D32       -0.00321   0.00007   0.00060   0.00325   0.00385   0.00064
   D33        3.10335   0.00010   0.00171   0.00423   0.00594   3.10929
   D34        3.13523   0.00002  -0.00092   0.00077  -0.00016   3.13507
   D35       -0.04140   0.00005   0.00018   0.00174   0.00193  -0.03946
   D36        1.75547   0.00009  -0.00289   0.00218  -0.00071   1.75476
   D37       -2.88433  -0.00002  -0.00202   0.00161  -0.00044  -2.88477
   D38        0.13353  -0.00003  -0.00408   0.00076  -0.00330   0.13023
   D39       -2.43825   0.00010  -0.01957  -0.01483  -0.03441  -2.47266
   D40       -1.36867   0.00018  -0.00220   0.00163  -0.00055  -1.36922
   D41       -1.34418   0.00005  -0.00426   0.00097  -0.00329  -1.34747
   D42        0.29920  -0.00006  -0.00339   0.00040  -0.00302   0.29618
   D43       -2.96613  -0.00007  -0.00545  -0.00045  -0.00587  -2.97200
   D44        0.74528   0.00006  -0.02094  -0.01605  -0.03699   0.70829
   D45        1.81486   0.00014  -0.00357   0.00042  -0.00313   1.81173
   D46        1.09076  -0.00001   0.00246  -0.00150   0.00096   1.09172
   D47       -3.07789   0.00002   0.00221  -0.00091   0.00130  -3.07659
   D48       -1.02734   0.00000   0.00208  -0.00123   0.00085  -1.02649
   D49       -1.01104  -0.00004   0.00275  -0.00137   0.00138  -1.00966
   D50        1.10350   0.00000   0.00251  -0.00078   0.00172   1.10521
   D51       -3.12914  -0.00002   0.00237  -0.00110   0.00127  -3.12787
   D52       -3.10040  -0.00002   0.00259  -0.00145   0.00115  -3.09926
   D53       -0.98587   0.00001   0.00235  -0.00086   0.00148  -0.98439
   D54        1.06468  -0.00001   0.00221  -0.00118   0.00104   1.06572
   D55       -1.07581   0.00003  -0.00016   0.00697   0.00681  -1.06900
   D56        1.04536   0.00003   0.00031   0.00667   0.00698   1.05234
   D57        3.12928   0.00002   0.00065   0.00695   0.00760   3.13688
   D58        3.08190  -0.00002  -0.00003   0.00621   0.00618   3.08809
   D59       -1.08012  -0.00002   0.00044   0.00591   0.00635  -1.07376
   D60        1.00381  -0.00003   0.00078   0.00619   0.00697   1.01078
   D61        1.05310   0.00003   0.00032   0.00679   0.00711   1.06021
   D62       -3.10892   0.00002   0.00079   0.00649   0.00728  -3.10164
   D63       -1.02500   0.00001   0.00113   0.00677   0.00790  -1.01710
   D64       -1.03300   0.00011  -0.00726  -0.00586  -0.01312  -1.04612
   D65        2.07057  -0.00003  -0.00845  -0.00318  -0.01165   2.05892
   D66        3.11267   0.00006  -0.00731  -0.00553  -0.01284   3.09984
   D67       -0.06694  -0.00009  -0.00850  -0.00286  -0.01137  -0.07831
   D68        1.05383   0.00010  -0.00842  -0.00630  -0.01473   1.03910
   D69       -2.12579  -0.00004  -0.00962  -0.00363  -0.01326  -2.13905
   D70       -3.00793   0.00028  -0.00454   0.00228  -0.00225  -3.01019
   D71        0.09600   0.00012  -0.00573   0.00491  -0.00082   0.09518
   D72       -0.04591   0.00000   0.00005   0.00300   0.00302  -0.04289
   D73        2.33517  -0.00011  -0.00374   0.00253  -0.00122   2.33394
   D74       -1.05643   0.00001  -0.00105   0.00057  -0.00048  -1.05691
   D75        1.07547   0.00001  -0.00145   0.00053  -0.00091   1.07456
   D76        3.09716   0.00001  -0.00139   0.00075  -0.00064   3.09652
   D77       -3.13672   0.00000  -0.00080   0.00048  -0.00032  -3.13704
   D78       -1.00482  -0.00001  -0.00120   0.00045  -0.00075  -1.00557
   D79        1.01686   0.00000  -0.00114   0.00066  -0.00048   1.01639
   D80        1.05255   0.00000  -0.00102   0.00041  -0.00061   1.05194
   D81       -3.09874  -0.00001  -0.00141   0.00038  -0.00104  -3.09977
   D82       -1.07705   0.00000  -0.00136   0.00060  -0.00077  -1.07782
   D83        0.41676   0.00004   0.00160   0.01048   0.01207   0.42883
   D84       -2.74770  -0.00001  -0.00205   0.00965   0.00760  -2.74010
   D85       -1.71136   0.00002   0.00202   0.01042   0.01244  -1.69892
   D86        1.40737  -0.00003  -0.00163   0.00959   0.00796   1.41533
   D87        2.54488   0.00005   0.00183   0.01041   0.01224   2.55713
   D88       -0.61958   0.00000  -0.00182   0.00958   0.00776  -0.61181
   D89        3.12431   0.00000   0.00070  -0.00157  -0.00087   3.12344
   D90        0.00665   0.00002  -0.00258  -0.00058  -0.00315   0.00350
   D91        0.00262   0.00005   0.00387  -0.00085   0.00302   0.00564
   D92       -3.11505   0.00007   0.00059   0.00015   0.00074  -3.11430
   D93       -3.12446  -0.00008  -0.00206  -0.00127  -0.00333  -3.12779
   D94        0.00152   0.00004   0.00054   0.00092   0.00146   0.00298
   D95       -0.00026  -0.00011  -0.00483  -0.00190  -0.00674  -0.00700
   D96        3.12572   0.00001  -0.00224   0.00029  -0.00196   3.12377
   D97       -0.00407   0.00003  -0.00152   0.00333   0.00181  -0.00226
   D98       -3.08255  -0.00007  -0.00036  -0.00167  -0.00202  -3.08458
   D99        3.11571   0.00002   0.00146   0.00243   0.00389   3.11960
   D100       0.03723  -0.00009   0.00262  -0.00257   0.00005   0.03728
   D101      -0.00229   0.00014   0.00411   0.00409   0.00820   0.00591
   D102      -3.12306   0.00011   0.00190   0.00166   0.00355  -3.11951
   D103      -3.12828   0.00002   0.00151   0.00190   0.00341  -3.12486
   D104       0.03414  -0.00001  -0.00070  -0.00053  -0.00124   0.03290
   D105       0.00385  -0.00010  -0.00160  -0.00451  -0.00610  -0.00225
   D106       3.08305  -0.00001  -0.00274   0.00037  -0.00236   3.08069
   D107       3.12502  -0.00008   0.00060  -0.00210  -0.00151   3.12351
   D108      -0.07897   0.00001  -0.00055   0.00278   0.00223  -0.07674
   D109      -0.04160  -0.00016  -0.00298  -0.00763  -0.01060  -0.05220
   D110      -1.62341  -0.00030  -0.00533  -0.01170  -0.01704  -1.64046
   D111       1.64495   0.00042  -0.00034  -0.00265  -0.00299   1.64196
   D112      -3.08873  -0.00009  -0.00245  -0.00948  -0.01192  -3.10064
   D113      -3.10873  -0.00029  -0.00162  -0.01351  -0.01513  -3.12386
   D114       1.59265  -0.00042  -0.00397  -0.01759  -0.02157   1.57108
   D115      -1.42217   0.00030   0.00102  -0.00853  -0.00752  -1.42969
   D116       0.12733  -0.00022  -0.00109  -0.01537  -0.01644   0.11089
   D117      -1.06541   0.00000  -0.00066   0.00044  -0.00022  -1.06562
   D118       3.09065   0.00001  -0.00056   0.00049  -0.00006   3.09060
   D119       1.06408   0.00001  -0.00053   0.00069   0.00016   1.06425
   D120       1.04502   0.00000  -0.00061   0.00048  -0.00014   1.04488
   D121      -1.08210   0.00001  -0.00051   0.00053   0.00002  -1.08208
   D122      -3.10867   0.00001  -0.00049   0.00073   0.00024  -3.10843
   D123       3.13585  -0.00001  -0.00065   0.00039  -0.00027   3.13558
   D124       1.00872   0.00000  -0.00054   0.00044  -0.00011   1.00861
   D125      -1.01785   0.00000  -0.00052   0.00063   0.00011  -1.01774
   D126       0.21072   0.00000   0.00042  -0.00135  -0.00093   0.20979
   D127      -2.92603   0.00001   0.00050  -0.00038   0.00011  -2.92592
   D128       2.33386  -0.00003   0.00020  -0.00146  -0.00126   2.33260
   D129      -0.80289  -0.00001   0.00027  -0.00049  -0.00022  -0.80311
   D130      -1.91146  -0.00002   0.00009  -0.00165  -0.00156  -1.91302
   D131       1.23497  -0.00001   0.00016  -0.00068  -0.00052   1.23445
   D132      -3.13041   0.00003  -0.00244  -0.00107  -0.00352  -3.13393
   D133       0.00935   0.00007  -0.00210   0.00045  -0.00164   0.00771
   D134       0.00704   0.00002  -0.00251  -0.00191  -0.00441   0.00263
   D135      -3.13639   0.00006  -0.00216  -0.00038  -0.00253  -3.13892
   D136       3.13133  -0.00002   0.00090   0.00092   0.00182   3.13315
   D137      -0.00166   0.00000   0.00147  -0.00011   0.00136  -0.00030
   D138      -0.00650  -0.00001   0.00096   0.00168   0.00263  -0.00386
   D139      -3.13948   0.00001   0.00153   0.00064   0.00217  -3.13731
   D140      -0.00507  -0.00001   0.00319   0.00146   0.00465  -0.00042
   D141       3.02989  -0.00005  -0.00002  -0.00230  -0.00225   3.02764
   D142       3.13820  -0.00005   0.00287   0.00007   0.00292   3.14112
   D143      -0.11002  -0.00009  -0.00033  -0.00369  -0.00397  -0.11400
   D144       0.00362   0.00000   0.00100  -0.00084   0.00016   0.00378
   D145      -3.12869   0.00006  -0.00024  -0.00083  -0.00105  -3.12974
   D146       3.13662  -0.00001   0.00043   0.00019   0.00062   3.13724
   D147       0.00431   0.00005  -0.00081   0.00020  -0.00059   0.00371
   D148       0.00083   0.00001  -0.00253  -0.00036  -0.00290  -0.00207
   D149      -3.03400   0.00004   0.00103   0.00381   0.00489  -3.02910
   D150       3.13326  -0.00005  -0.00130  -0.00038  -0.00170   3.13157
   D151       0.09844  -0.00002   0.00226   0.00379   0.00609   0.10453
   D152      -1.45884   0.00004   0.00218   0.00621   0.00839  -1.45045
   D153       0.34548   0.00004   0.00407   0.00837   0.01242   0.35791
   D154       1.72907   0.00009   0.00041   0.00322   0.00365   1.73271
   D155       3.10879   0.00026  -0.00075  -0.00052  -0.00129   3.10750
   D156       1.55645   0.00000  -0.00180   0.00151  -0.00028   1.55617
   D157      -2.92241   0.00000   0.00008   0.00367   0.00375  -2.91866
   D158      -1.53883   0.00004  -0.00357  -0.00147  -0.00502  -1.54385
   D159      -0.15910   0.00021  -0.00473  -0.00521  -0.00996  -0.16906
   D160       1.93568  -0.00012   0.00323   0.00290   0.00614   1.94181
   D161       0.12736  -0.00014   0.00133   0.00077   0.00210   0.12946
   D162      -1.26361  -0.00017   0.00476   0.00604   0.01079  -1.25281
   D163      -2.64015  -0.00039   0.00591   0.00935   0.01525  -2.62490
   D164      -0.44871   0.00004   0.00693   0.00980   0.01674  -0.43197
   D165      -2.25702   0.00002   0.00503   0.00767   0.01270  -2.24432
   D166       2.63519  -0.00001   0.00846   0.01295   0.02140   2.65659
   D167       1.25865  -0.00023   0.00961   0.01626   0.02585   1.28450
   D168       0.94293  -0.00015  -0.00688   0.00814   0.00123   0.94416
   D169      -2.20189  -0.00047  -0.00540  -0.00179  -0.00724  -2.20913
   D170       0.04169  -0.00048   0.00616  -0.00770  -0.00159   0.04010
   D171      -3.07926  -0.00045   0.01141  -0.00601   0.00535  -3.07391
   D172      -3.09684  -0.00018   0.00475   0.00172   0.00643  -3.09041
   D173       0.06539  -0.00014   0.01000   0.00341   0.01337   0.07877
   D174      -1.08844   0.00015   0.00836   0.02057   0.02895  -1.05950
   D175       0.95386   0.00016   0.00878   0.02042   0.02921   0.98307
   D176       3.07900   0.00017   0.00945   0.01992   0.02938   3.10839
   D177       2.05008  -0.00015   0.00976   0.01114   0.02089   2.07097
   D178      -2.19080  -0.00015   0.01018   0.01099   0.02116  -2.16964
   D179      -0.06566  -0.00014   0.01085   0.01048   0.02133  -0.04433
   D180       0.84396  -0.00005   0.01816   0.00752   0.02567   0.86963
   D181       2.95280  -0.00003   0.00183  -0.00955  -0.00776   2.94504
   D182       1.29200   0.00008   0.00071  -0.00890  -0.00828   1.28372
   D183      -1.73138   0.00005   0.00259  -0.00821  -0.00557  -1.73695
   D184      -0.24179  -0.00013   0.00050  -0.00912  -0.00865  -0.25044
   D185      -1.58047   0.00016  -0.00899  -0.00575  -0.01481  -1.59527
   D186       0.44735  -0.00007  -0.01023  -0.00707  -0.01733   0.43001
   D187       2.52288   0.00009  -0.01140  -0.00743  -0.01887   2.50401
   D188       1.54054   0.00012  -0.01423  -0.00744  -0.02173   1.51882
   D189      -2.71483  -0.00011  -0.01547  -0.00877  -0.02425  -2.73908
   D190      -0.63929   0.00006  -0.01665  -0.00912  -0.02579  -0.66508
   D191       0.69171   0.00004   0.00861   0.00262   0.01122   0.70293
   D192      -2.49191   0.00001   0.00347   0.00730   0.01075  -2.48116
   D193      -1.36837  -0.00032   0.01184   0.00168   0.01350  -1.35487
   D194       1.73119  -0.00034   0.00669   0.00636   0.01303   1.74423
   D195       2.85174   0.00028   0.01008   0.00535   0.01541   2.86715
   D196      -0.33188   0.00025   0.00493   0.01003   0.01495  -0.31693
   D197       1.19321  -0.00031  -0.00268   0.00656   0.00385   1.19705
   D198      -1.90355  -0.00027   0.00280   0.00159   0.00435  -1.89921
   D199      -0.01596   0.00030   0.00009   0.00390   0.00399  -0.01197
   D200      -2.96870   0.00026   0.00480   0.00250   0.00729  -2.96141
   D201       3.08259   0.00026  -0.00519   0.00867   0.00349   3.08608
   D202       0.12985   0.00023  -0.00048   0.00728   0.00679   0.13665
   D203       2.01010   0.00002   0.00282   0.00018   0.00292   2.01302
   D204      -2.71611   0.00023   0.00470   0.00395   0.00858  -2.70753
   D205       0.34313  -0.00053   0.00087  -0.00383  -0.00291   0.34022
   D206      -1.22717  -0.00005   0.00229   0.00214   0.00437  -1.22281
   D207      -2.35126   0.00013  -0.00586  -0.00208  -0.00794  -2.35920
   D208      -0.26119   0.00017  -0.00541  -0.00200  -0.00742  -0.26861
   D209       1.82103  -0.00009  -0.00464  -0.00313  -0.00777   1.81326
   D210       0.97710   0.00009  -0.00112  -0.00344  -0.00456   0.97254
   D211       3.06716   0.00013  -0.00067  -0.00336  -0.00403   3.06313
   D212      -1.13380  -0.00013   0.00009  -0.00448  -0.00438  -1.13819
         Item               Value     Threshold  Converged?
 Maximum Force            0.001248     0.000450     NO 
 RMS     Force            0.000192     0.000300     YES
 Maximum Displacement     0.065291     0.001800     NO 
 RMS     Displacement     0.013419     0.001200     NO 
 Predicted change in Energy=-9.025162D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.380813    3.218314   -2.625959
      2          6           0        3.817811    1.855284   -3.110620
      3          6           0        2.455920    1.534905   -2.559713
      4          6           0        2.023125    0.596042   -1.633338
      5          7           0        1.297919    2.237031   -2.929081
      6          6           0        0.230809    1.718088   -2.231804
      7          7           0        0.637065    0.719274   -1.436034
      8          6           0        5.382036    0.991624    0.492023
      9          6           0        5.932536   -0.079307    1.458750
     10          6           0        5.354906   -1.495015    1.192999
     11          6           0        3.845774   -1.505402    1.375502
     12          8           0        3.288235   -1.203957    2.465183
     13          8           0        3.131174   -1.820401    0.266818
     14          6           0        0.026340    5.006654    2.749946
     15          6           0       -0.324367    3.856922    3.719973
     16          6           0       -0.658362    2.568096    3.015227
     17          6           0       -0.316481    2.063316    1.769504
     18          7           0       -1.437014    1.559647    3.606617
     19          6           0       -1.553093    0.506901    2.732509
     20          7           0       -0.878967    0.787981    1.608616
     21          6           0       -4.569371    3.896876   -1.024801
     22          6           0       -4.944389    2.641710   -1.843394
     23          6           0       -3.956552    1.525223   -1.642535
     24          6           0       -2.939659    1.364243   -0.716455
     25          7           0       -3.901776    0.368108   -2.439485
     26          6           0       -2.879576   -0.434321   -1.989047
     27          7           0       -2.284066    0.149123   -0.944460
     28          1           0        5.376057    3.390679   -3.052762
     29          1           0        4.468617    3.235708   -1.534061
     30          1           0        3.737439    4.054487   -2.930788
     31          1           0        4.501411    1.054108   -2.809250
     32          1           0        3.790991    1.844481   -4.210512
     33          1           0        2.608853   -0.143765   -1.110664
     34          1           0        1.257124    2.994676   -3.598480
     35          1           0       -0.780732    2.075693   -2.332858
     36          1           0        4.296615    1.108780    0.605349
     37          1           0        5.590343    0.720271   -0.552588
     38          1           0        5.848546    1.966182    0.687851
     39          1           0        7.026664   -0.127812    1.370808
     40          1           0        5.702058    0.203443    2.493679
     41          1           0        5.599330   -1.832025    0.180196
     42          1           0        5.792918   -2.200412    1.911231
     43          1           0        0.901812    4.756204    2.138380
     44          1           0        0.264839    5.916465    3.312154
     45          1           0       -0.812137    5.228282    2.078535
     46          1           0        0.521507    3.692424    4.403723
     47          1           0       -1.175554    4.160198    4.347486
     48          1           0        0.295086    2.508602    1.002527
     49          1           0       -1.840336    1.598293    4.534305
     50          1           0       -2.107744   -0.402099    2.900668
     51          1           0       -4.558576    3.680280    0.050296
     52          1           0       -3.581469    4.277475   -1.311274
     53          1           0       -5.301766    4.693594   -1.195486
     54          1           0       -4.997507    2.904407   -2.910332
     55          1           0       -5.952390    2.308019   -1.555020
     56          1           0       -2.641448    2.023200    0.079444
     57          1           0       -4.509786    0.161592   -3.222136
     58          1           0       -2.590197   -1.382804   -2.409759
     59          8           0        0.821547   -1.384313    0.860868
     60          1           0        0.965258   -1.117891    1.794450
     61          1           0        2.025778   -1.665802    0.468140
     62          6           0       -3.052305   -3.074574    1.138718
     63          8           0       -2.499048   -2.055445    1.640427
     64          7           0       -2.318908   -4.082587    0.564251
     65          6           0       -0.857069   -4.064293    0.540724
     66          6           0       -0.278306   -3.404438   -0.719542
     67          8           0       -0.812478   -2.350452   -1.207103
     68          7           0        0.835333   -3.967814   -1.234838
     69          1           0       -0.509192   -3.442645    1.372164
     70          1           0       -0.477358   -5.084118    0.671054
     71          1           0       -2.803745   -4.853217    0.121238
     72          1           0        1.226899   -4.775914   -0.761765
     73          6           0        1.650354   -3.353122   -2.297944
     74          1           0        1.908512   -4.105196   -3.051480
     75          1           0        1.068921   -2.554666   -2.762614
     76          1           0        2.563722   -2.929918   -1.864747
     77          6           0       -4.560068   -3.258871    1.151038
     78          1           0       -4.908303   -3.282114    2.189640
     79          1           0       -5.030727   -2.396478    0.666576
     80          1           0       -4.889901   -4.175022    0.649878
     81         29           0       -0.628205   -0.483227   -0.009738
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0954804      0.0744371      0.0636441
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5172.3456398649 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34056 LenP2D=  123662.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994   -0.002487    0.000507    0.002527 Ang=  -0.41 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47839199     A.U. after   17 cycles
            NFock= 17  Conv=0.37D-08     -V/T= 2.0423
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7520,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34056 LenP2D=  123662.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000057159   -0.000137049   -0.000181565
      3        6           0.000206119    0.000285024   -0.000172893
      4        6           0.000059374   -0.000314026   -0.000187649
      5        7          -0.000237565   -0.000393706    0.000292566
      6        6           0.000372990    0.000448935   -0.000291027
      7        7          -0.000472300    0.000439871    0.000161327
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000025121    0.000026310   -0.000071012
     10        6           0.000026545   -0.000516080    0.000135999
     11        6          -0.000080199    0.000569809    0.000529533
     12        8          -0.000158796   -0.000152645   -0.000185091
     13        8           0.000519259   -0.000075598   -0.000057696
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000032351   -0.000050692    0.000070493
     16        6          -0.000191036    0.000304957    0.000169026
     17        6           0.000074321   -0.000044024   -0.000346446
     18        7           0.000428198   -0.000454376    0.000136761
     19        6          -0.000945217   -0.000000495   -0.000656549
     20        7           0.000449751    0.000008391    0.000919244
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000053552   -0.000065397   -0.000041741
     23        6          -0.000130348    0.000067829   -0.000393843
     24        6           0.000125253    0.000056193   -0.000168042
     25        7           0.000163017   -0.000173771    0.000219018
     26        6           0.000269932    0.000535258    0.000201354
     27        7          -0.000305011   -0.000605497    0.000601030
     28        1           0.000025987   -0.000078458    0.000054860
     29        1          -0.000002876   -0.000024222    0.000090090
     30        1          -0.000032070   -0.000094966    0.000013702
     31        1           0.000021836   -0.000088272    0.000034657
     32        1          -0.000035893    0.000138651   -0.000029617
     33        1           0.000112792   -0.000109234    0.000060228
     34        1          -0.000051941   -0.000081441    0.000118444
     35        1           0.000007380   -0.000017068    0.000027584
     36        1          -0.000018080    0.000034495    0.000050842
     37        1          -0.000066659   -0.000022980   -0.000000828
     38        1           0.000012008    0.000061769   -0.000007604
     39        1           0.000003440    0.000031487   -0.000046685
     40        1           0.000074698   -0.000028524    0.000007438
     41        1           0.000043436    0.000015043   -0.000000937
     42        1          -0.000018033    0.000123669   -0.000012001
     43        1          -0.000012923    0.000004893   -0.000062770
     44        1           0.000027942   -0.000032047   -0.000029051
     45        1          -0.000008019   -0.000054848   -0.000025851
     46        1           0.000020000    0.000011733    0.000021105
     47        1          -0.000016010    0.000023859   -0.000021441
     48        1          -0.000050846    0.000131804    0.000043813
     49        1           0.000071549   -0.000128563   -0.000025181
     50        1           0.000052186    0.000057117    0.000099624
     51        1          -0.000015000   -0.000015286    0.000008037
     52        1          -0.000014172    0.000015852   -0.000025165
     53        1           0.000005858    0.000021516    0.000000705
     54        1          -0.000008993   -0.000038346   -0.000059370
     55        1          -0.000063655    0.000001541   -0.000006420
     56        1           0.000167324    0.000145322    0.000106863
     57        1           0.000041980    0.000039764    0.000034406
     58        1          -0.000031228   -0.000066183   -0.000071256
     59        8           0.000807937    0.000429775    0.001998796
     60        1          -0.000043965   -0.000340490   -0.000438327
     61        1          -0.000488008    0.000307597   -0.001112718
     62        6          -0.000628930   -0.001406538    0.000504502
     63        8           0.001842476    0.001649568    0.000478902
     64        7          -0.001214260    0.000609861   -0.000785927
     65        6           0.001311813   -0.000198019   -0.001157358
     66        6           0.000259698   -0.000329038    0.000131169
     67        8          -0.000465502    0.000317207   -0.000109731
     68        7          -0.000077939   -0.000060513    0.000517444
     69        1          -0.000941220   -0.000128791    0.000574737
     70        1          -0.000297062   -0.000006386   -0.000069899
     71        1           0.000104322    0.000373000    0.000464107
     72        1           0.000156621    0.000103115   -0.000156158
     73        6          -0.000531200    0.000232291   -0.000704297
     74        1           0.000281851   -0.000116001   -0.000052175
     75        1          -0.000005254    0.000021384    0.000140487
     76        1           0.000188482   -0.000089259    0.000357055
     77        6           0.000079536   -0.000321447   -0.000193787
     78        1           0.000128246   -0.000003984    0.000092780
     79        1           0.000066688   -0.000011347    0.000105110
     80        1          -0.000039328    0.000006521    0.000024192
     81       29          -0.000908528   -0.001176918   -0.001740667
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001998796 RMS     0.000395822

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001276629 RMS     0.000193057
 Search for a local minimum.
 Step number  22 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21   22
 DE= -1.04D-04 DEPred=-9.03D-05 R= 1.16D+00
 TightC=F SS=  1.41D+00  RLast= 1.74D-01 DXNew= 3.4241D+00 5.2173D-01
 Trust test= 1.16D+00 RLast= 1.74D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
     Eigenvalues ---    0.00086   0.00230   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00252   0.00287   0.00373   0.00444   0.00529
     Eigenvalues ---    0.00570   0.00672   0.00745   0.00810   0.00828
     Eigenvalues ---    0.00966   0.01272   0.01288   0.01325   0.01398
     Eigenvalues ---    0.01429   0.01484   0.01588   0.01616   0.01682
     Eigenvalues ---    0.01784   0.01830   0.01833   0.01836   0.01934
     Eigenvalues ---    0.01959   0.01976   0.02026   0.02044   0.02117
     Eigenvalues ---    0.02248   0.02256   0.02268   0.02289   0.02320
     Eigenvalues ---    0.02427   0.02525   0.02765   0.03009   0.03303
     Eigenvalues ---    0.03383   0.03481   0.03756   0.03805   0.03999
     Eigenvalues ---    0.04129   0.04360   0.04473   0.04744   0.04821
     Eigenvalues ---    0.05181   0.05206   0.05380   0.05383   0.05388
     Eigenvalues ---    0.05399   0.05412   0.05439   0.05475   0.05508
     Eigenvalues ---    0.05523   0.05528   0.05532   0.05798   0.06034
     Eigenvalues ---    0.06816   0.06907   0.07089   0.07470   0.07498
     Eigenvalues ---    0.07652   0.07869   0.08327   0.08472   0.09090
     Eigenvalues ---    0.09265   0.09425   0.09453   0.09561   0.09611
     Eigenvalues ---    0.10445   0.11322   0.12069   0.12274   0.12540
     Eigenvalues ---    0.12685   0.12833   0.12979   0.13204   0.13354
     Eigenvalues ---    0.13504   0.13889   0.14425   0.15145   0.15836
     Eigenvalues ---    0.15961   0.15975   0.15984   0.15996   0.15999
     Eigenvalues ---    0.15999   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16004
     Eigenvalues ---    0.16013   0.16018   0.16029   0.16038   0.16056
     Eigenvalues ---    0.16135   0.16200   0.16572   0.16723   0.17606
     Eigenvalues ---    0.18034   0.18395   0.18956   0.20465   0.21328
     Eigenvalues ---    0.21680   0.21921   0.22270   0.22434   0.22681
     Eigenvalues ---    0.22821   0.22916   0.23052   0.23551   0.23677
     Eigenvalues ---    0.23765   0.24397   0.24929   0.24972   0.25173
     Eigenvalues ---    0.25386   0.25933   0.26254   0.27103   0.27480
     Eigenvalues ---    0.28061   0.28103   0.28203   0.28250   0.30013
     Eigenvalues ---    0.30393   0.31070   0.31372   0.31596   0.31709
     Eigenvalues ---    0.31826   0.33606   0.33656   0.33658   0.33665
     Eigenvalues ---    0.33671   0.33816   0.33838   0.33864   0.33904
     Eigenvalues ---    0.33914   0.33970   0.33981   0.33999   0.34032
     Eigenvalues ---    0.34047   0.34062   0.34085   0.34099   0.34125
     Eigenvalues ---    0.34167   0.34170   0.34178   0.34192   0.34214
     Eigenvalues ---    0.34230   0.34236   0.34250   0.34312   0.34651
     Eigenvalues ---    0.34948   0.35515   0.36060   0.36297   0.36327
     Eigenvalues ---    0.36370   0.36386   0.36482   0.36782   0.39259
     Eigenvalues ---    0.39516   0.40398   0.42387   0.42571   0.42858
     Eigenvalues ---    0.45154   0.45187   0.45410   0.45529   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45750   0.48532   0.48787
     Eigenvalues ---    0.49207   0.49854   0.51825   0.53658   0.54916
     Eigenvalues ---    0.54935   0.55495   0.55742   0.72020   0.79024
     Eigenvalues ---    0.797501000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-3.97073845D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.41835    0.00663   -1.03299    0.49822    0.10978
 Iteration  1 RMS(Cart)=  0.01712771 RMS(Int)=  0.00010125
 Iteration  2 RMS(Cart)=  0.00020753 RMS(Int)=  0.00003404
 Iteration  3 RMS(Cart)=  0.00000020 RMS(Int)=  0.00003404
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599  -0.00006   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250  -0.00041   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00011   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00003   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00010   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00003   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140  -0.00010   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547  -0.00009   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582  -0.00014   0.00000   0.00000   0.00000   6.01582
   X21        7.85811  -0.00002   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00000   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220  -0.00010   0.00000   0.00000   0.00000  -0.89220
    R1        2.93347  -0.00017   0.00019  -0.00001   0.00023   2.93370
    R2        2.07214  -0.00004   0.00004  -0.00004  -0.00001   2.07214
    R3        2.07031   0.00009  -0.00006   0.00006   0.00000   2.07031
    R4        2.07529   0.00006  -0.00011   0.00004  -0.00008   2.07521
    R5        2.84144   0.00004  -0.00009   0.00012   0.00003   2.84147
    R6        2.07010  -0.00008  -0.00008   0.00001  -0.00006   2.07004
    R7        2.07921   0.00001   0.00004  -0.00005  -0.00001   2.07920
    R8        2.62321  -0.00019  -0.00013  -0.00014  -0.00026   2.62295
    R9        2.65261   0.00003   0.00017   0.00014   0.00030   2.65292
   R10        2.65591  -0.00030   0.00027   0.00008   0.00037   2.65627
   R11        2.03844  -0.00012   0.00006   0.00006   0.00012   2.03856
   R12        2.60084   0.00021  -0.00042  -0.00014  -0.00056   2.60028
   R13        1.91207   0.00000   0.00004   0.00001   0.00005   1.91212
   R14        2.53246  -0.00003   0.00012   0.00002   0.00014   2.53261
   R15        2.03644   0.00001   0.00000   0.00007   0.00007   2.03651
   R16        4.25974  -0.00012  -0.01360  -0.00943  -0.02302   4.23672
   R17        2.91808  -0.00001  -0.00004  -0.00038  -0.00046   2.91763
   R18        2.07415  -0.00002   0.00001   0.00003   0.00005   2.07419
   R19        2.07718   0.00001   0.00000   0.00005   0.00004   2.07722
   R20        2.07504  -0.00006  -0.00001  -0.00005  -0.00003   2.07501
   R21        2.93274   0.00000   0.00058  -0.00005   0.00050   2.93324
   R22        2.07629   0.00001   0.00003   0.00003   0.00006   2.07635
   R23        2.07366   0.00002   0.00007   0.00007   0.00014   2.07380
   R24        2.87269  -0.00005  -0.00029  -0.00020  -0.00049   2.87220
   R25        2.06930   0.00000  -0.00010  -0.00001  -0.00011   2.06919
   R26        2.07465   0.00009  -0.00017  -0.00001  -0.00018   2.07447
   R27        2.38220  -0.00020   0.00035   0.00009   0.00045   2.38264
   R28        2.56269   0.00043  -0.00069   0.00024  -0.00045   2.56224
   R29        2.14326  -0.00036   0.00298   0.00145   0.00444   2.14770
   R30        2.91890  -0.00005   0.00011   0.00002   0.00017   2.91907
   R31        2.07284   0.00005  -0.00003   0.00004   0.00001   2.07285
   R32        2.07071   0.00000  -0.00001   0.00002   0.00000   2.07071
   R33        2.07264   0.00003  -0.00002   0.00002  -0.00001   2.07263
   R34        2.84671   0.00003  -0.00014   0.00015   0.00002   2.84673
   R35        2.07876   0.00000   0.00001  -0.00005  -0.00004   2.07872
   R36        2.07893  -0.00003  -0.00008  -0.00009  -0.00017   2.07876
   R37        2.62087   0.00020   0.00007   0.00009   0.00015   2.62103
   R38        2.65438  -0.00022   0.00002   0.00005   0.00008   2.65446
   R39        2.65152  -0.00004  -0.00009   0.00012   0.00003   2.65155
   R40        2.03578  -0.00006   0.00004  -0.00001   0.00003   2.03580
   R41        2.59507   0.00019  -0.00031   0.00000  -0.00029   2.59477
   R42        1.91298   0.00000   0.00002  -0.00002   0.00000   1.91298
   R43        2.53293  -0.00060   0.00050  -0.00030   0.00020   2.53313
   R44        2.03722   0.00008   0.00022   0.00043   0.00065   2.03787
   R45        3.91767   0.00044  -0.00427  -0.00127  -0.00554   3.91214
   R46        2.91911   0.00003   0.00000  -0.00011  -0.00012   2.91898
   R47        2.07256   0.00000   0.00002  -0.00002  -0.00001   2.07255
   R48        2.07257   0.00002  -0.00002   0.00002   0.00001   2.07258
   R49        2.07035  -0.00001   0.00002  -0.00002   0.00001   2.07035
   R50        2.84258  -0.00001   0.00009   0.00012   0.00021   2.84279
   R51        2.07886   0.00007   0.00002   0.00006   0.00008   2.07894
   R52        2.07919  -0.00006  -0.00003  -0.00003  -0.00006   2.07914
   R53        2.61685   0.00000  -0.00003   0.00008   0.00005   2.61690
   R54        2.65709  -0.00021   0.00021  -0.00023  -0.00003   2.65707
   R55        2.64447  -0.00014   0.00033   0.00041   0.00075   2.64522
   R56        2.03232  -0.00005  -0.00006   0.00005  -0.00001   2.03231
   R57        2.59910   0.00013   0.00020  -0.00004   0.00016   2.59925
   R58        1.91308   0.00000   0.00002   0.00000   0.00002   1.91310
   R59        2.52560   0.00019  -0.00041   0.00011  -0.00029   2.52531
   R60        2.03561  -0.00002  -0.00002  -0.00003  -0.00005   2.03556
   R61        3.78674  -0.00002   0.00080   0.00257   0.00337   3.79011
   R62        1.85464  -0.00037   0.00042  -0.00001   0.00041   1.85505
   R63        2.45202   0.00056  -0.00420  -0.00062  -0.00482   2.44720
   R64        3.62103   0.00010   0.00107   0.00123   0.00232   3.62335
   R65        2.38767  -0.00119  -0.00007  -0.00095  -0.00097   2.38669
   R66        2.59380   0.00128  -0.00005   0.00135   0.00132   2.59512
   R67        2.87056   0.00024  -0.00034   0.00022  -0.00012   2.87044
   R68        5.57228   0.00116   0.07352   0.07112   0.14462   5.71689
   R69        2.76305  -0.00035   0.00032  -0.00115  -0.00086   2.76219
   R70        1.91339   0.00006  -0.00001   0.00012   0.00011   1.91350
   R71        2.90222  -0.00060  -0.00116  -0.00057  -0.00168   2.90054
   R72        2.06902   0.00091   0.00014   0.00069   0.00083   2.06985
   R73        2.07113   0.00006   0.00013   0.00023   0.00036   2.07149
   R74        2.41556  -0.00053   0.00028   0.00001   0.00033   2.41589
   R75        2.55156  -0.00002   0.00018   0.00013   0.00031   2.55186
   R76        4.20615  -0.00004  -0.01557  -0.00959  -0.02520   4.18094
   R77        1.91800  -0.00001   0.00002  -0.00006  -0.00004   1.91796
   R78        2.78522   0.00020  -0.00040   0.00048   0.00009   2.78530
   R79        2.07016  -0.00006   0.00005  -0.00015  -0.00009   2.07006
   R80        2.06276  -0.00006  -0.00004  -0.00004  -0.00008   2.06268
   R81        2.07096  -0.00001   0.00027  -0.00001   0.00026   2.07121
   R82        2.07052   0.00012  -0.00003  -0.00004  -0.00007   2.07046
   R83        2.07004   0.00000   0.00000   0.00013   0.00013   2.07018
   R84        2.06947  -0.00003   0.00006   0.00003   0.00008   2.06956
    A1        1.92376   0.00011  -0.00010   0.00025   0.00013   1.92389
    A2        1.93283   0.00000  -0.00005  -0.00014  -0.00019   1.93264
    A3        1.94918   0.00008  -0.00018   0.00017  -0.00002   1.94916
    A4        1.88882  -0.00005  -0.00004  -0.00007  -0.00010   1.88872
    A5        1.87969  -0.00010   0.00025  -0.00012   0.00014   1.87983
    A6        1.88758  -0.00005   0.00013  -0.00010   0.00005   1.88762
    A7        1.98361  -0.00013  -0.00019  -0.00039  -0.00060   1.98302
    A8        1.90706  -0.00005  -0.00022  -0.00011  -0.00032   1.90673
    A9        1.90664   0.00015   0.00009   0.00034   0.00043   1.90707
   A10        1.88450   0.00003   0.00032   0.00010   0.00042   1.88492
   A11        1.91994   0.00005  -0.00006   0.00012   0.00007   1.92000
   A12        1.85777  -0.00005   0.00007  -0.00004   0.00003   1.85780
   A13        2.30636  -0.00020   0.00044  -0.00001   0.00044   2.30680
   A14        2.14625   0.00021  -0.00045  -0.00003  -0.00050   2.14575
   A15        1.83041  -0.00001   0.00001  -0.00002  -0.00001   1.83040
   A16        1.91969   0.00017  -0.00013  -0.00013  -0.00027   1.91943
   A17        2.23690   0.00001  -0.00028   0.00002  -0.00026   2.23664
   A18        2.12659  -0.00018   0.00041   0.00011   0.00052   2.12712
   A19        1.89411  -0.00012   0.00013   0.00018   0.00030   1.89441
   A20        2.19185   0.00005  -0.00006  -0.00009  -0.00014   2.19170
   A21        2.19722   0.00007  -0.00007  -0.00010  -0.00017   2.19704
   A22        1.92497  -0.00002  -0.00003  -0.00024  -0.00028   1.92470
   A23        2.15935   0.00002   0.00023   0.00030   0.00053   2.15987
   A24        2.19884   0.00001  -0.00019  -0.00003  -0.00023   2.19861
   A25        1.85559  -0.00001   0.00002   0.00023   0.00024   1.85583
   A26        2.20883   0.00027  -0.00187  -0.00002  -0.00187   2.20696
   A27        2.21825  -0.00026   0.00190  -0.00014   0.00173   2.21998
   A28        1.94114  -0.00007  -0.00002  -0.00018  -0.00019   1.94095
   A29        1.93498   0.00002   0.00003   0.00017   0.00022   1.93520
   A30        1.93095  -0.00003  -0.00019  -0.00031  -0.00051   1.93044
   A31        1.88797   0.00006  -0.00023   0.00006  -0.00017   1.88780
   A32        1.88283   0.00004   0.00021   0.00022   0.00041   1.88323
   A33        1.88396  -0.00001   0.00020   0.00007   0.00026   1.88422
   A34        1.97442   0.00023   0.00090   0.00030   0.00115   1.97557
   A35        1.91295  -0.00007   0.00004  -0.00009  -0.00004   1.91291
   A36        1.91438  -0.00007   0.00001   0.00004   0.00007   1.91445
   A37        1.89301  -0.00008  -0.00044  -0.00038  -0.00080   1.89220
   A38        1.89481  -0.00008  -0.00035   0.00002  -0.00032   1.89449
   A39        1.87132   0.00007  -0.00022   0.00011  -0.00012   1.87120
   A40        1.93390   0.00028  -0.00034   0.00054   0.00022   1.93411
   A41        1.93483  -0.00005  -0.00043  -0.00005  -0.00049   1.93434
   A42        1.90244  -0.00003  -0.00091  -0.00059  -0.00150   1.90094
   A43        1.90766  -0.00011   0.00048   0.00004   0.00052   1.90818
   A44        1.88930  -0.00011   0.00014  -0.00014  -0.00001   1.88929
   A45        1.89472   0.00001   0.00110   0.00020   0.00129   1.89601
   A46        2.14267  -0.00008  -0.00029  -0.00053  -0.00081   2.14186
   A47        2.01148  -0.00003   0.00054  -0.00004   0.00048   2.01196
   A48        2.12843   0.00010  -0.00015   0.00044   0.00029   2.12872
   A49        1.91431   0.00005  -0.00050   0.00167   0.00123   1.91553
   A50        1.94057   0.00001  -0.00012   0.00001  -0.00012   1.94045
   A51        1.92329   0.00004   0.00002   0.00032   0.00033   1.92362
   A52        1.94043   0.00006  -0.00006  -0.00003  -0.00010   1.94033
   A53        1.87750  -0.00001  -0.00007  -0.00005  -0.00012   1.87738
   A54        1.89124  -0.00004   0.00005  -0.00019  -0.00013   1.89112
   A55        1.88883  -0.00006   0.00019  -0.00007   0.00013   1.88896
   A56        1.97510  -0.00002  -0.00035   0.00005  -0.00031   1.97479
   A57        1.90400   0.00006  -0.00001   0.00019   0.00019   1.90419
   A58        1.90571  -0.00002   0.00012  -0.00005   0.00006   1.90578
   A59        1.91064   0.00000   0.00003  -0.00002   0.00000   1.91064
   A60        1.90833   0.00000   0.00011  -0.00012  -0.00001   1.90832
   A61        1.85629  -0.00001   0.00013  -0.00005   0.00008   1.85637
   A62        2.31439   0.00020  -0.00020   0.00018  -0.00003   2.31437
   A63        2.14145  -0.00017   0.00021  -0.00025  -0.00001   2.14144
   A64        1.82711  -0.00002   0.00000   0.00004   0.00003   1.82714
   A65        1.91239  -0.00005  -0.00015  -0.00047  -0.00061   1.91177
   A66        2.25103   0.00008   0.00011   0.00026   0.00037   2.25141
   A67        2.11957  -0.00003   0.00004   0.00024   0.00028   2.11985
   A68        1.90630  -0.00013   0.00029   0.00026   0.00056   1.90686
   A69        2.18865   0.00000   0.00000  -0.00019  -0.00020   2.18845
   A70        2.18818   0.00013  -0.00030  -0.00008  -0.00038   2.18781
   A71        1.90758   0.00019  -0.00034  -0.00046  -0.00081   1.90677
   A72        2.20260  -0.00019   0.00122   0.00058   0.00181   2.20440
   A73        2.17289   0.00000  -0.00091  -0.00013  -0.00104   2.17185
   A74        1.87138   0.00001   0.00021   0.00062   0.00083   1.87222
   A75        2.21224  -0.00020  -0.00093  -0.00078  -0.00176   2.21049
   A76        2.19790   0.00019   0.00080   0.00027   0.00113   2.19903
   A77        1.94055   0.00004   0.00013   0.00009   0.00023   1.94078
   A78        1.94146  -0.00005  -0.00004   0.00000  -0.00004   1.94142
   A79        1.92415  -0.00002  -0.00004  -0.00015  -0.00019   1.92396
   A80        1.89200   0.00000   0.00001   0.00001   0.00002   1.89202
   A81        1.87854  -0.00001  -0.00001   0.00004   0.00003   1.87857
   A82        1.88504   0.00003  -0.00006   0.00002  -0.00005   1.88499
   A83        1.95294  -0.00006   0.00003   0.00061   0.00063   1.95357
   A84        1.90885   0.00002  -0.00017  -0.00012  -0.00027   1.90858
   A85        1.90705   0.00000   0.00020  -0.00004   0.00016   1.90721
   A86        1.91607   0.00003   0.00022  -0.00024  -0.00002   1.91606
   A87        1.91935   0.00000  -0.00027  -0.00020  -0.00047   1.91887
   A88        1.85708   0.00000  -0.00002  -0.00004  -0.00007   1.85701
   A89        2.28872  -0.00017  -0.00012   0.00036   0.00022   2.28895
   A90        2.16604   0.00013   0.00014  -0.00040  -0.00026   2.16578
   A91        1.82841   0.00004   0.00000   0.00004   0.00004   1.82845
   A92        1.91347   0.00008  -0.00004  -0.00005  -0.00009   1.91338
   A93        2.24889  -0.00002   0.00038   0.00017   0.00054   2.24943
   A94        2.12083  -0.00006  -0.00033  -0.00012  -0.00045   2.12037
   A95        1.90017  -0.00001  -0.00011   0.00012   0.00000   1.90017
   A96        2.19280   0.00002   0.00004   0.00006   0.00009   2.19289
   A97        2.19019   0.00000   0.00007  -0.00018  -0.00011   2.19008
   A98        1.90968  -0.00003   0.00013   0.00004   0.00018   1.90986
   A99        2.19624  -0.00003  -0.00008  -0.00035  -0.00043   2.19581
   A100       2.17724   0.00005  -0.00007   0.00033   0.00026   2.17749
   A101       1.87304  -0.00008   0.00002  -0.00016  -0.00015   1.87289
   A102       2.19584   0.00038  -0.00458  -0.00072  -0.00531   2.19053
   A103       2.20809  -0.00029   0.00416   0.00046   0.00459   2.21267
   A104       1.78330   0.00042  -0.00130   0.00121  -0.00016   1.78313
   A105       1.99910  -0.00002   0.00050   0.00038   0.00079   1.99989
   A106       2.30054  -0.00057  -0.00374  -0.00498  -0.00869   2.29184
   A107       2.12302   0.00029  -0.00115   0.00117   0.00011   2.12313
   A108       2.12853  -0.00045   0.00075  -0.00034   0.00036   2.12890
   A109       2.03158   0.00017   0.00039  -0.00082  -0.00048   2.03110
   A110       2.07792  -0.00060  -0.01106  -0.01125  -0.02217   2.05575
   A111       2.13147   0.00046  -0.00041   0.00237   0.00196   2.13343
   A112       2.07855  -0.00029   0.00052  -0.00138  -0.00087   2.07768
   A113       2.07285  -0.00018  -0.00025  -0.00095  -0.00122   2.07163
   A114       1.97725   0.00003   0.00273   0.00210   0.00484   1.98209
   A115       1.88867   0.00046  -0.00199   0.00100  -0.00101   1.88766
   A116       1.91009   0.00017   0.00066  -0.00036   0.00030   1.91039
   A117       1.83327  -0.00035  -0.00211  -0.00031  -0.00238   1.83089
   A118       1.94638  -0.00014   0.00080  -0.00070   0.00005   1.94642
   A119       1.90491  -0.00017  -0.00040  -0.00183  -0.00222   1.90270
   A120       2.10573   0.00003  -0.00048   0.00044   0.00008   2.10581
   A121       2.03166  -0.00020   0.00032  -0.00016   0.00009   2.03175
   A122       2.14497   0.00016   0.00014  -0.00049  -0.00042   2.14455
   A123       2.03972   0.00047   0.00761   0.00686   0.01448   2.05421
   A124       2.06294   0.00000  -0.00046   0.00004  -0.00043   2.06251
   A125       2.16198   0.00002  -0.00084   0.00001  -0.00084   2.16115
   A126       2.04308  -0.00001   0.00061   0.00036   0.00097   2.04405
   A127       1.91787   0.00008   0.00032   0.00065   0.00097   1.91883
   A128       1.89396  -0.00013   0.00017  -0.00046  -0.00029   1.89368
   A129       1.91432  -0.00045   0.00030  -0.00077  -0.00047   1.91385
   A130       1.91228   0.00001   0.00012  -0.00016  -0.00004   1.91224
   A131       1.91836   0.00039  -0.00053   0.00124   0.00071   1.91907
   A132       1.90682   0.00009  -0.00037  -0.00054  -0.00090   1.90592
   A133       1.90258   0.00012  -0.00074  -0.00030  -0.00104   1.90154
   A134       1.90431   0.00011   0.00111   0.00040   0.00152   1.90583
   A135       1.97876  -0.00008   0.00025   0.00021   0.00046   1.97921
   A136       1.87483  -0.00012   0.00010  -0.00029  -0.00019   1.87464
   A137       1.89687  -0.00004  -0.00042   0.00002  -0.00041   1.89646
   A138       1.90373   0.00001  -0.00031  -0.00007  -0.00038   1.90335
   A139       1.80773  -0.00004   0.00228   0.00228   0.00461   1.81234
   A140       1.57113   0.00011   0.00488   0.00491   0.00985   1.58098
   A141       1.68471   0.00047   0.00555   0.00571   0.01125   1.69596
   A142       3.03811  -0.00002   0.00249   0.00282   0.00533   3.04345
   A143       1.72501  -0.00023   0.00780   0.00495   0.01272   1.73774
   A144       1.64154  -0.00022  -0.00089  -0.00154  -0.00254   1.63900
   A145       1.59599  -0.00010   0.00075  -0.00123  -0.00056   1.59543
   A146       1.38304   0.00005  -0.00613  -0.00421  -0.01019   1.37285
   A147       1.47567  -0.00012  -0.00368  -0.00257  -0.00628   1.46939
   A148       1.51615   0.00008  -0.00105  -0.00087  -0.00206   1.51410
   A149       1.54582  -0.00045  -0.00642  -0.00781  -0.01427   1.53156
   A150       1.48324   0.00005  -0.00376  -0.00126  -0.00524   1.47800
   A151       1.37069   0.00022  -0.00397  -0.00315  -0.00730   1.36339
   A152       3.12181   0.00005   0.00323  -0.00126   0.00211   3.12392
   A153       3.53274  -0.00028   0.01008   0.00723   0.01733   3.55008
   A154       3.25584   0.00058   0.01043   0.01062   0.02110   3.27694
   A155       3.30630   0.00033  -0.00771   0.00610  -0.00169   3.30462
   A156       3.12398   0.00011   0.00015   0.00051   0.00063   3.12461
   A157       3.26819  -0.00020   0.00270   0.00008   0.00276   3.27095
    D1        3.13280  -0.00006   0.00018  -0.00085  -0.00068   3.13212
    D2        1.02686   0.00003   0.00005  -0.00064  -0.00059   1.02627
    D3       -0.99908   0.00003   0.00003  -0.00072  -0.00069  -0.99977
    D4        1.04318  -0.00007   0.00032  -0.00084  -0.00051   1.04267
    D5       -1.06275   0.00002   0.00019  -0.00062  -0.00043  -1.06318
    D6       -3.08869   0.00001   0.00018  -0.00070  -0.00052  -3.08922
    D7       -1.06165  -0.00006   0.00031  -0.00074  -0.00043  -1.06208
    D8        3.11560   0.00003   0.00018  -0.00052  -0.00034   3.11525
    D9        1.08965   0.00003   0.00016  -0.00060  -0.00044   1.08921
   D10       -1.91532   0.00014   0.00681   0.00316   0.00997  -1.90535
   D11        1.20319   0.00005   0.00645  -0.00066   0.00579   1.20897
   D12        0.20326   0.00001   0.00664   0.00283   0.00948   0.21273
   D13       -2.96143  -0.00008   0.00628  -0.00098   0.00529  -2.95613
   D14        2.22384   0.00000   0.00688   0.00291   0.00979   2.23363
   D15       -0.94084  -0.00009   0.00652  -0.00091   0.00561  -0.93523
   D16        3.11934   0.00007  -0.00072  -0.00099  -0.00174   3.11761
   D17       -0.02440   0.00004  -0.00009   0.00011   0.00002  -0.02438
   D18       -0.00221   0.00015  -0.00040   0.00232   0.00190  -0.00030
   D19        3.13724   0.00012   0.00023   0.00342   0.00366   3.14090
   D20       -3.12132  -0.00018   0.00074  -0.00240  -0.00165  -3.12297
   D21        0.02397  -0.00004   0.00124   0.00066   0.00190   0.02587
   D22        0.00256  -0.00025   0.00047  -0.00533  -0.00485  -0.00229
   D23       -3.13533  -0.00011   0.00097  -0.00227  -0.00130  -3.13663
   D24        0.00103   0.00000   0.00018   0.00159   0.00179   0.00282
   D25       -3.10786  -0.00003  -0.00158  -0.00019  -0.00173  -3.10959
   D26       -3.13858   0.00004  -0.00040   0.00057   0.00017  -3.13841
   D27        0.03572   0.00001  -0.00217  -0.00121  -0.00336   0.03237
   D28       -0.00205   0.00027  -0.00038   0.00665   0.00627   0.00422
   D29       -3.13668   0.00009  -0.00049   0.00205   0.00155  -3.13512
   D30        3.13583   0.00013  -0.00088   0.00358   0.00271   3.13854
   D31        0.00121  -0.00005  -0.00099  -0.00102  -0.00201  -0.00081
   D32        0.00064  -0.00017   0.00012  -0.00503  -0.00492  -0.00428
   D33        3.10929  -0.00012   0.00180  -0.00324  -0.00145   3.10784
   D34        3.13507   0.00002   0.00024  -0.00030  -0.00007   3.13500
   D35       -0.03946   0.00006   0.00192   0.00149   0.00340  -0.03606
   D36        1.75476   0.00014   0.00142  -0.00515  -0.00374   1.75103
   D37       -2.88477  -0.00006   0.00171  -0.00550  -0.00383  -2.88860
   D38        0.13023   0.00013  -0.00100  -0.00558  -0.00659   0.12364
   D39       -2.47266   0.00011  -0.02699  -0.01157  -0.03862  -2.51128
   D40       -1.36922   0.00003   0.00126  -0.00566  -0.00437  -1.37358
   D41       -1.34747   0.00009  -0.00065  -0.00730  -0.00793  -1.35541
   D42        0.29618  -0.00011  -0.00036  -0.00765  -0.00803   0.28815
   D43       -2.97200   0.00009  -0.00306  -0.00773  -0.01079  -2.98279
   D44        0.70829   0.00007  -0.02906  -0.01372  -0.04282   0.66547
   D45        1.81173  -0.00001  -0.00080  -0.00781  -0.00857   1.80317
   D46        1.09172   0.00002   0.00120  -0.00043   0.00079   1.09252
   D47       -3.07659   0.00001   0.00128  -0.00078   0.00051  -3.07608
   D48       -1.02649   0.00001   0.00104  -0.00068   0.00038  -1.02611
   D49       -1.00966  -0.00002   0.00148  -0.00050   0.00098  -1.00868
   D50        1.10521  -0.00003   0.00156  -0.00085   0.00069   1.10591
   D51       -3.12787  -0.00003   0.00132  -0.00075   0.00057  -3.12731
   D52       -3.09926   0.00000   0.00133  -0.00049   0.00084  -3.09842
   D53       -0.98439  -0.00001   0.00141  -0.00084   0.00056  -0.98383
   D54        1.06572  -0.00001   0.00117  -0.00074   0.00043   1.06614
   D55       -1.06900  -0.00003   0.00453  -0.00418   0.00034  -1.06865
   D56        1.05234  -0.00001   0.00462  -0.00380   0.00081   1.05315
   D57        3.13688  -0.00004   0.00513  -0.00396   0.00116   3.13805
   D58        3.08809  -0.00002   0.00419  -0.00399   0.00021   3.08830
   D59       -1.07376   0.00000   0.00429  -0.00361   0.00068  -1.07308
   D60        1.01078  -0.00004   0.00480  -0.00377   0.00103   1.01181
   D61        1.06021  -0.00002   0.00488  -0.00392   0.00096   1.06117
   D62       -3.10164   0.00000   0.00497  -0.00354   0.00143  -3.10021
   D63       -1.01710  -0.00003   0.00549  -0.00370   0.00178  -1.01532
   D64       -1.04612   0.00012  -0.01372  -0.00156  -0.01530  -1.06142
   D65        2.05892  -0.00010  -0.01084  -0.00554  -0.01639   2.04253
   D66        3.09984   0.00007  -0.01329  -0.00188  -0.01518   3.08466
   D67       -0.07831  -0.00015  -0.01041  -0.00586  -0.01627  -0.09458
   D68        1.03910   0.00018  -0.01495  -0.00205  -0.01702   1.02208
   D69       -2.13905  -0.00004  -0.01207  -0.00604  -0.01811  -2.15715
   D70       -3.01019   0.00021  -0.00297  -0.00268  -0.00571  -3.01590
   D71        0.09518  -0.00002  -0.00013  -0.00665  -0.00682   0.08836
   D72       -0.04289  -0.00002   0.00519  -0.00021   0.00494  -0.03796
   D73        2.33394  -0.00019   0.00249  -0.00665  -0.00410   2.32984
   D74       -1.05691  -0.00001  -0.00083   0.00059  -0.00024  -1.05715
   D75        1.07456   0.00002  -0.00104   0.00074  -0.00030   1.07426
   D76        3.09652   0.00003  -0.00082   0.00075  -0.00007   3.09645
   D77       -3.13704  -0.00003  -0.00068   0.00044  -0.00023  -3.13727
   D78       -1.00557   0.00000  -0.00089   0.00058  -0.00030  -1.00586
   D79        1.01639   0.00000  -0.00067   0.00060  -0.00006   1.01633
   D80        1.05194  -0.00002  -0.00089   0.00034  -0.00055   1.05139
   D81       -3.09977   0.00001  -0.00110   0.00048  -0.00062  -3.10039
   D82       -1.07782   0.00002  -0.00088   0.00050  -0.00038  -1.07820
   D83        0.42883   0.00002   0.00696   0.01048   0.01744   0.44628
   D84       -2.74010   0.00013   0.00808   0.00890   0.01699  -2.72311
   D85       -1.69892  -0.00005   0.00719   0.01021   0.01740  -1.68152
   D86        1.41533   0.00006   0.00831   0.00864   0.01695   1.43227
   D87        2.55713  -0.00003   0.00695   0.01036   0.01731   2.57444
   D88       -0.61181   0.00008   0.00807   0.00878   0.01686  -0.59496
   D89        3.12344   0.00005  -0.00146   0.00133  -0.00012   3.12332
   D90        0.00350   0.00003  -0.00195  -0.00063  -0.00258   0.00092
   D91        0.00564  -0.00004  -0.00244   0.00270   0.00028   0.00591
   D92       -3.11430  -0.00006  -0.00292   0.00074  -0.00218  -3.11649
   D93       -3.12779   0.00010   0.00181   0.00059   0.00238  -3.12541
   D94        0.00298   0.00000   0.00083   0.00026   0.00109   0.00407
   D95       -0.00700   0.00018   0.00265  -0.00061   0.00204  -0.00497
   D96        3.12377   0.00009   0.00167  -0.00093   0.00074   3.12451
   D97       -0.00226  -0.00012   0.00135  -0.00387  -0.00253  -0.00479
   D98       -3.08458  -0.00018  -0.00048  -0.00594  -0.00643  -3.09101
   D99        3.11960  -0.00010   0.00180  -0.00209  -0.00028   3.11931
   D100       0.03728  -0.00016  -0.00004  -0.00415  -0.00419   0.03309
   D101       0.00591  -0.00026  -0.00193  -0.00180  -0.00373   0.00218
   D102      -3.11951  -0.00004  -0.00030  -0.00118  -0.00145  -3.12096
   D103      -3.12486  -0.00017  -0.00095  -0.00148  -0.00244  -3.12730
   D104       0.03290   0.00006   0.00068  -0.00085  -0.00016   0.03274
   D105      -0.00225   0.00023   0.00037   0.00343   0.00380   0.00155
   D106       3.08069   0.00028   0.00210   0.00543   0.00755   3.08824
   D107       3.12351   0.00001  -0.00122   0.00283   0.00161   3.12512
   D108      -0.07674   0.00005   0.00052   0.00482   0.00536  -0.07138
   D109      -0.05220  -0.00009  -0.00803  -0.00532  -0.01331  -0.06552
   D110      -1.64046  -0.00014  -0.01303  -0.01018  -0.02320  -1.66366
   D111       1.64196   0.00037  -0.00202   0.00039  -0.00159   1.64037
   D112      -3.10064  -0.00007  -0.00886  -0.00747  -0.01635  -3.11700
   D113      -3.12386  -0.00015  -0.01016  -0.00776  -0.01788   3.14145
   D114       1.57108  -0.00021  -0.01516  -0.01261  -0.02777   1.54330
   D115      -1.42969   0.00031  -0.00414  -0.00205  -0.00617  -1.43586
   D116       0.11089  -0.00013  -0.01098  -0.00990  -0.02093   0.08996
   D117      -1.06562   0.00002   0.00025   0.00030   0.00055  -1.06508
   D118       3.09060   0.00001   0.00006   0.00028   0.00034   3.09093
   D119       1.06425  -0.00001   0.00006   0.00042   0.00048   1.06472
   D120       1.04488   0.00002   0.00033   0.00036   0.00070   1.04558
   D121      -1.08208   0.00001   0.00014   0.00034   0.00049  -1.08159
   D122      -3.10843  -0.00001   0.00015   0.00048   0.00063  -3.10780
   D123       3.13558   0.00002   0.00020   0.00029   0.00049   3.13607
   D124       1.00861   0.00000   0.00002   0.00027   0.00028   1.00889
   D125      -1.01774  -0.00002   0.00002   0.00041   0.00042  -1.01731
   D126       0.20979   0.00000   0.00007  -0.00232  -0.00225   0.20753
   D127      -2.92592  -0.00007  -0.00226  -0.00261  -0.00489  -2.93082
   D128       2.33260   0.00001   0.00004  -0.00222  -0.00219   2.33042
   D129      -0.80311  -0.00005  -0.00230  -0.00252  -0.00483  -0.80794
   D130      -1.91302   0.00003  -0.00002  -0.00254  -0.00255  -1.91557
   D131       1.23445  -0.00003  -0.00235  -0.00283  -0.00519   1.22926
   D132      -3.13393   0.00015  -0.00012  -0.00250  -0.00264  -3.13657
   D133       0.00771   0.00007  -0.00271   0.00128  -0.00142   0.00629
   D134       0.00263   0.00020   0.00188  -0.00225  -0.00038   0.00225
   D135      -3.13892   0.00012  -0.00071   0.00153   0.00084  -3.13808
   D136       3.13315  -0.00008   0.00081   0.00011   0.00093   3.13408
   D137      -0.00030  -0.00003   0.00155   0.00044   0.00200   0.00170
   D138      -0.00386  -0.00013  -0.00101  -0.00012  -0.00112  -0.00499
   D139      -3.13731  -0.00008  -0.00027   0.00021  -0.00006  -3.13737
   D140      -0.00042  -0.00020  -0.00210   0.00387   0.00177   0.00135
   D141       3.02764  -0.00017  -0.00553   0.00004  -0.00543   3.02221
   D142       3.14112  -0.00012   0.00027   0.00041   0.00067  -3.14140
   D143      -0.11400  -0.00009  -0.00316  -0.00342  -0.00654  -0.12054
   D144       0.00378   0.00001  -0.00027   0.00256   0.00229   0.00607
   D145      -3.12974   0.00009   0.00051   0.00071   0.00123  -3.12852
   D146       3.13724  -0.00004  -0.00100   0.00223   0.00123   3.13847
   D147       0.00371   0.00004  -0.00023   0.00038   0.00017   0.00388
   D148      -0.00207   0.00011   0.00143  -0.00390  -0.00247  -0.00454
   D149      -3.02910   0.00003   0.00558   0.00007   0.00569  -3.02342
   D150       3.13157   0.00003   0.00066  -0.00208  -0.00143   3.13014
   D151       0.10453  -0.00006   0.00482   0.00189   0.00673   0.11126
   D152      -1.45045   0.00001   0.00479   0.00800   0.01271  -1.43774
   D153       0.35791  -0.00003   0.00743   0.01062   0.01799   0.37590
   D154       1.73271   0.00004   0.00100   0.00631   0.00743   1.74014
   D155       3.10750   0.00025  -0.00277   0.00331   0.00051   3.10801
   D156       1.55617   0.00008   0.00031   0.00339   0.00363   1.55979
   D157      -2.91866   0.00004   0.00295   0.00601   0.00891  -2.90975
   D158      -1.54385   0.00010  -0.00348   0.00169  -0.00165  -1.54550
   D159      -0.16906   0.00032  -0.00725  -0.00130  -0.00858  -0.17764
   D160       1.94181  -0.00015   0.00498   0.00109   0.00616   1.94798
   D161       0.12946  -0.00012   0.00231  -0.00136   0.00096   0.13042
   D162      -1.25281  -0.00016   0.00864   0.00305   0.01159  -1.24122
   D163      -2.62490  -0.00041   0.01209   0.00554   0.01762  -2.60728
   D164      -0.43197  -0.00008   0.01285   0.00578   0.01869  -0.41328
   D165      -2.24432  -0.00005   0.01018   0.00333   0.01348  -2.23084
   D166       2.65659  -0.00009   0.01651   0.00775   0.02411   2.68070
   D167       1.28450  -0.00035   0.01997   0.01024   0.03015   1.31465
   D168       0.94416  -0.00023  -0.00130  -0.00401  -0.00539   0.93877
   D169      -2.20913  -0.00024  -0.00263  -0.00268  -0.00541  -2.21454
   D170       0.04010  -0.00036   0.00165  -0.00299  -0.00141   0.03869
   D171      -3.07391  -0.00036   0.00857  -0.00480   0.00370  -3.07020
   D172      -3.09041  -0.00035   0.00292  -0.00425  -0.00140  -3.09181
   D173       0.07877  -0.00035   0.00983  -0.00606   0.00371   0.08248
   D174      -1.05950  -0.00002   0.01972   0.01110   0.03083  -1.02867
   D175       0.98307  -0.00004   0.02005   0.01081   0.03086   1.01393
   D176       3.10839   0.00000   0.02062   0.01116   0.03179   3.14017
   D177       2.07097  -0.00002   0.01844   0.01238   0.03082   2.10179
   D178      -2.16964  -0.00004   0.01878   0.01209   0.03085  -2.13879
   D179      -0.04433   0.00000   0.01935   0.01243   0.03178  -0.01255
   D180       0.86963  -0.00002   0.02235   0.00721   0.02955   0.89918
   D181       2.94504  -0.00004  -0.00583   0.00063  -0.00533   2.93972
   D182       1.28372   0.00016  -0.00633   0.00122  -0.00520   1.27852
   D183      -1.73695  -0.00006  -0.00376   0.00100  -0.00271  -1.73965
   D184      -0.25044   0.00008  -0.00632   0.00131  -0.00503  -0.25547
   D185      -1.59527   0.00013  -0.01229  -0.00858  -0.02092  -1.61620
   D186       0.43001   0.00001  -0.01457  -0.00711  -0.02171   0.40831
   D187       2.50401   0.00016  -0.01583  -0.00893  -0.02480   2.47922
   D188       1.51882   0.00013  -0.01917  -0.00679  -0.02601   1.49281
   D189      -2.73908   0.00001  -0.02145  -0.00532  -0.02680  -2.76588
   D190      -0.66508   0.00016  -0.02271  -0.00714  -0.02988  -0.69496
   D191       0.70293   0.00002   0.00767   0.01072   0.01835   0.72128
   D192      -2.48116   0.00003   0.00727   0.00524   0.01247  -2.46869
   D193      -1.35487  -0.00033   0.00995   0.00858   0.01850  -1.33637
   D194       1.74423  -0.00032   0.00955   0.00310   0.01262   1.75685
   D195       2.86715   0.00016   0.01124   0.01130   0.02252   2.88967
   D196      -0.31693   0.00017   0.01084   0.00582   0.01664  -0.30029
   D197       1.19705  -0.00040   0.00386  -0.00090   0.00289   1.19995
   D198      -1.89921  -0.00040   0.00428   0.00494   0.00915  -1.89006
   D199      -0.01197   0.00020   0.00271   0.00833   0.01103  -0.00094
   D200      -2.96141   0.00010   0.00699   0.00578   0.01277  -2.94864
   D201       3.08608   0.00021   0.00228   0.00273   0.00502   3.09111
   D202       0.13665   0.00011   0.00657   0.00019   0.00676   0.14341
   D203       2.01302  -0.00004   0.00247  -0.00095   0.00143   2.01445
   D204      -2.70753   0.00010   0.00681   0.00361   0.01037  -2.69716
   D205       0.34022  -0.00054  -0.00207  -0.00620  -0.00826   0.33196
   D206      -1.22281  -0.00005   0.00341   0.00127   0.00465  -1.21816
   D207      -2.35920   0.00019  -0.00778   0.00212  -0.00566  -2.36486
   D208      -0.26861   0.00017  -0.00735   0.00203  -0.00532  -0.27392
   D209       1.81326  -0.00006  -0.00751   0.00066  -0.00686   1.80641
   D210       0.97254   0.00009  -0.00344  -0.00037  -0.00381   0.96873
   D211       3.06313   0.00007  -0.00301  -0.00045  -0.00346   3.05967
   D212      -1.13819  -0.00017  -0.00317  -0.00183  -0.00500  -1.14318
         Item               Value     Threshold  Converged?
 Maximum Force            0.001278     0.000450     NO 
 RMS     Force            0.000194     0.000300     YES
 Maximum Displacement     0.087692     0.001800     NO 
 RMS     Displacement     0.017148     0.001200     NO 
 Predicted change in Energy=-9.439163D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.415984    3.205376   -2.595031
      2          6           0        3.844115    1.852334   -3.097360
      3          6           0        2.478265    1.536533   -2.553612
      4          6           0        2.036533    0.597558   -1.631787
      5          7           0        1.326074    2.248269   -2.923364
      6          6           0        0.252507    1.730698   -2.235627
      7          7           0        0.650279    0.728602   -1.439567
      8          6           0        5.394461    0.943739    0.504967
      9          6           0        5.930047   -0.132892    1.473353
     10          6           0        5.343550   -1.544376    1.203049
     11          6           0        3.833485   -1.543969    1.375716
     12          8           0        3.272391   -1.254459    2.467081
     13          8           0        3.122864   -1.833592    0.257885
     14          6           0        0.069440    4.983835    2.790561
     15          6           0       -0.292758    3.825112    3.745696
     16          6           0       -0.637395    2.548519    3.023995
     17          6           0       -0.284104    2.048910    1.779282
     18          7           0       -1.442278    1.548262    3.593885
     19          6           0       -1.560310    0.503911    2.710261
     20          7           0       -0.865942    0.784937    1.598620
     21          6           0       -4.530349    3.944892   -0.999350
     22          6           0       -4.921710    2.696937   -1.821187
     23          6           0       -3.943247    1.570059   -1.632003
     24          6           0       -2.920500    1.395682   -0.714801
     25          7           0       -3.908494    0.413940   -2.431491
     26          6           0       -2.890840   -0.400426   -1.992064
     27          7           0       -2.281040    0.172976   -0.950362
     28          1           0        5.414010    3.375048   -3.016371
     29          1           0        4.500209    3.209235   -1.502721
     30          1           0        3.780030    4.049910   -2.892128
     31          1           0        4.520958    1.042779   -2.803343
     32          1           0        3.820192    1.854269   -4.197365
     33          1           0        2.616457   -0.146203   -1.108119
     34          1           0        1.292655    3.009284   -3.589383
     35          1           0       -0.756757    2.093903   -2.339799
     36          1           0        4.309420    1.069933    0.612299
     37          1           0        5.606219    0.671988   -0.538866
     38          1           0        5.868500    1.913757    0.705111
     39          1           0        7.024289   -0.190293    1.392034
     40          1           0        5.695677    0.150327    2.507358
     41          1           0        5.592645   -1.882400    0.191786
     42          1           0        5.771878   -2.251929    1.924843
     43          1           0        0.943521    4.733220    2.177065
     44          1           0        0.315254    5.884562    3.364132
     45          1           0       -0.766068    5.220978    2.120756
     46          1           0        0.550684    3.644224    4.428273
     47          1           0       -1.141986    4.127952    4.375914
     48          1           0        0.345557    2.490969    1.025167
     49          1           0       -1.860111    1.586090    4.515162
     50          1           0       -2.131042   -0.398575    2.861000
     51          1           0       -4.514320    3.723434    0.074685
     52          1           0       -3.541110    4.318241   -1.290734
     53          1           0       -5.256915    4.748667   -1.161689
     54          1           0       -4.979125    2.965276   -2.886543
     55          1           0       -5.930841    2.370891   -1.528169
     56          1           0       -2.608101    2.048966    0.080321
     57          1           0       -4.525405    0.215816   -3.209347
     58          1           0       -2.615388   -1.350633   -2.418135
     59          8           0        0.810646   -1.400854    0.844255
     60          1           0        0.948702   -1.148664    1.782859
     61          1           0        2.014656   -1.677990    0.456194
     62          6           0       -3.097055   -3.075887    1.137429
     63          8           0       -2.543475   -2.070943    1.665411
     64          7           0       -2.363818   -4.070808    0.538775
     65          6           0       -0.902396   -4.055862    0.515339
     66          6           0       -0.315519   -3.394715   -0.739401
     67          8           0       -0.830581   -2.325271   -1.214154
     68          7           0        0.789275   -3.970252   -1.260684
     69          1           0       -0.554006   -3.436800    1.349070
     70          1           0       -0.524648   -5.076560    0.646130
     71          1           0       -2.849834   -4.827255    0.073052
     72          1           0        1.163367   -4.793664   -0.800088
     73          6           0        1.620207   -3.350971   -2.308766
     74          1           0        1.872427   -4.093938   -3.073196
     75          1           0        1.053686   -2.536381   -2.763649
     76          1           0        2.536413   -2.947592   -1.862502
     77          6           0       -4.604983   -3.258653    1.142116
     78          1           0       -4.958089   -3.275800    2.179154
     79          1           0       -5.073532   -2.399068    0.650512
     80          1           0       -4.933289   -4.177580    0.644954
     81         29           0       -0.618089   -0.468172   -0.030512
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0953959      0.0743112      0.0635151
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5169.0784357914 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34051 LenP2D=  123595.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999986   -0.003229    0.000572    0.004214 Ang=  -0.61 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7520 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47851698     A.U. after   19 cycles
            NFock= 19  Conv=0.17D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34051 LenP2D=  123595.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000092855   -0.000158075   -0.000096682
      3        6           0.000145117   -0.000078156    0.000123742
      4        6           0.000030874   -0.000369889   -0.000112511
      5        7          -0.000098068   -0.000053812   -0.000273446
      6        6           0.000246370    0.000091405    0.000395449
      7        7          -0.000678323    0.000640436   -0.000428868
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000057232    0.000141051   -0.000007507
     10        6          -0.000089729   -0.000579586    0.000142979
     11        6           0.000032053    0.000398331    0.000709223
     12        8          -0.000110839   -0.000110907   -0.000333056
     13        8           0.000792860    0.000030288   -0.000064061
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000045459   -0.000074909    0.000036586
     16        6          -0.000097899    0.000337219    0.000092158
     17        6           0.000360425   -0.000142785   -0.000250350
     18        7           0.000210185   -0.000285293    0.000331802
     19        6          -0.000572956   -0.000212910   -0.000920298
     20        7           0.000039967    0.000175926    0.000870772
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000082635   -0.000061337   -0.000109388
     23        6          -0.000056793    0.000083142   -0.000229942
     24        6           0.000310353    0.000205673   -0.000280397
     25        7          -0.000018428   -0.000194185    0.000122179
     26        6           0.000493198    0.000720398    0.000295671
     27        7          -0.000898606   -0.001439849    0.000531908
     28        1           0.000033589   -0.000072203    0.000040480
     29        1           0.000004911   -0.000018499    0.000080707
     30        1          -0.000022737   -0.000111227    0.000008907
     31        1           0.000035829   -0.000052718    0.000044855
     32        1          -0.000033387    0.000125032   -0.000005931
     33        1           0.000163397   -0.000008846   -0.000005348
     34        1          -0.000030294   -0.000030176    0.000041197
     35        1          -0.000012881   -0.000020050    0.000034691
     36        1          -0.000033699    0.000009459    0.000054091
     37        1          -0.000065722   -0.000022597    0.000012230
     38        1           0.000032140    0.000020953   -0.000029284
     39        1           0.000011484    0.000002568   -0.000032467
     40        1           0.000055772   -0.000036215   -0.000013891
     41        1           0.000032946    0.000024802   -0.000020746
     42        1           0.000011271    0.000196136   -0.000082958
     43        1          -0.000008958    0.000001795   -0.000065521
     44        1           0.000025776   -0.000028994   -0.000011417
     45        1          -0.000010025   -0.000046580   -0.000017621
     46        1           0.000035737   -0.000000542    0.000018535
     47        1           0.000000017    0.000022592    0.000000217
     48        1          -0.000059807    0.000128941    0.000061053
     49        1           0.000007215   -0.000096257    0.000008893
     50        1           0.000024718    0.000037686    0.000209268
     51        1          -0.000012837   -0.000000960    0.000002059
     52        1          -0.000020648    0.000007436   -0.000013655
     53        1          -0.000004186    0.000024210    0.000000275
     54        1          -0.000006253   -0.000019177   -0.000047323
     55        1          -0.000038653   -0.000004541    0.000009107
     56        1           0.000186313    0.000099281    0.000053390
     57        1           0.000042921    0.000023897    0.000033007
     58        1          -0.000022136   -0.000043374   -0.000041164
     59        8           0.000316994    0.000172374    0.002287506
     60        1          -0.000032058   -0.000404062   -0.000577484
     61        1          -0.000826082    0.000325672   -0.001110627
     62        6          -0.000864426   -0.001287056    0.000567134
     63        8           0.001776465    0.001451064    0.000560027
     64        7          -0.000991677    0.000344305   -0.001305868
     65        6           0.001057432    0.000093236   -0.000465680
     66        6          -0.000055308   -0.000687366    0.000344863
     67        8          -0.000125927    0.000729143   -0.000851087
     68        7           0.000158229   -0.000204674    0.000582904
     69        1          -0.000746883    0.000055943    0.000414048
     70        1          -0.000269459   -0.000012082   -0.000178423
     71        1           0.000153887    0.000447379    0.000616973
     72        1           0.000076149    0.000083532   -0.000133113
     73        6          -0.000532559    0.000207097   -0.000732100
     74        1           0.000284051   -0.000083165   -0.000006216
     75        1           0.000027895    0.000003589    0.000089919
     76        1           0.000168259   -0.000044597    0.000263830
     77        6           0.000242034   -0.000142799   -0.000079901
     78        1           0.000103013   -0.000041151    0.000032023
     79        1           0.000032657   -0.000087244    0.000084252
     80        1          -0.000093424   -0.000044041   -0.000037342
     81       29          -0.000126364   -0.000463040   -0.001274610
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002287506 RMS     0.000394456

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001226362 RMS     0.000190020
 Search for a local minimum.
 Step number  23 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23
 DE= -1.25D-04 DEPred=-9.44D-05 R= 1.32D+00
 TightC=F SS=  1.41D+00  RLast= 2.28D-01 DXNew= 3.4241D+00 6.8440D-01
 Trust test= 1.32D+00 RLast= 2.28D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0
     Eigenvalues ---    0.00099   0.00229   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00236   0.00286   0.00366   0.00444   0.00520
     Eigenvalues ---    0.00555   0.00661   0.00744   0.00819   0.00830
     Eigenvalues ---    0.00963   0.01232   0.01295   0.01325   0.01396
     Eigenvalues ---    0.01408   0.01435   0.01529   0.01621   0.01717
     Eigenvalues ---    0.01737   0.01829   0.01831   0.01836   0.01937
     Eigenvalues ---    0.01946   0.01973   0.02035   0.02063   0.02120
     Eigenvalues ---    0.02248   0.02259   0.02266   0.02300   0.02391
     Eigenvalues ---    0.02450   0.02528   0.02616   0.03001   0.03289
     Eigenvalues ---    0.03337   0.03487   0.03714   0.03803   0.04000
     Eigenvalues ---    0.04119   0.04355   0.04484   0.04729   0.04812
     Eigenvalues ---    0.05187   0.05209   0.05379   0.05383   0.05390
     Eigenvalues ---    0.05399   0.05413   0.05437   0.05479   0.05515
     Eigenvalues ---    0.05524   0.05526   0.05533   0.05769   0.06069
     Eigenvalues ---    0.06798   0.06888   0.07241   0.07468   0.07488
     Eigenvalues ---    0.07647   0.07841   0.08338   0.08475   0.09088
     Eigenvalues ---    0.09267   0.09373   0.09452   0.09556   0.09615
     Eigenvalues ---    0.10413   0.11337   0.12040   0.12144   0.12565
     Eigenvalues ---    0.12619   0.12824   0.12961   0.12982   0.13304
     Eigenvalues ---    0.13484   0.13829   0.14381   0.15239   0.15831
     Eigenvalues ---    0.15955   0.15974   0.15985   0.15996   0.15999
     Eigenvalues ---    0.15999   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16002   0.16003   0.16005
     Eigenvalues ---    0.16012   0.16016   0.16028   0.16038   0.16065
     Eigenvalues ---    0.16161   0.16193   0.16355   0.16756   0.17464
     Eigenvalues ---    0.18007   0.18340   0.18952   0.20784   0.21296
     Eigenvalues ---    0.21672   0.21941   0.22265   0.22553   0.22709
     Eigenvalues ---    0.22836   0.22922   0.23088   0.23537   0.23695
     Eigenvalues ---    0.23800   0.24379   0.24914   0.25039   0.25252
     Eigenvalues ---    0.25479   0.25871   0.26216   0.27129   0.27484
     Eigenvalues ---    0.28072   0.28101   0.28216   0.28248   0.30001
     Eigenvalues ---    0.30377   0.31166   0.31474   0.31688   0.31804
     Eigenvalues ---    0.32082   0.33606   0.33656   0.33658   0.33667
     Eigenvalues ---    0.33671   0.33816   0.33838   0.33867   0.33906
     Eigenvalues ---    0.33915   0.33970   0.33981   0.34000   0.34032
     Eigenvalues ---    0.34044   0.34052   0.34086   0.34100   0.34119
     Eigenvalues ---    0.34167   0.34169   0.34178   0.34190   0.34214
     Eigenvalues ---    0.34230   0.34232   0.34254   0.34309   0.34657
     Eigenvalues ---    0.34710   0.35513   0.36058   0.36284   0.36327
     Eigenvalues ---    0.36364   0.36388   0.36496   0.36798   0.39284
     Eigenvalues ---    0.39508   0.40314   0.42387   0.42647   0.42829
     Eigenvalues ---    0.45152   0.45187   0.45403   0.45528   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45749   0.48319   0.48660
     Eigenvalues ---    0.49234   0.49553   0.51774   0.53559   0.54848
     Eigenvalues ---    0.54929   0.55437   0.55530   0.72061   0.78145
     Eigenvalues ---    0.796821000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-3.95886572D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.63793   -0.21218   -0.70032   -0.41628    0.69085
 Iteration  1 RMS(Cart)=  0.01629942 RMS(Int)=  0.00012089
 Iteration  2 RMS(Cart)=  0.00019611 RMS(Int)=  0.00009190
 Iteration  3 RMS(Cart)=  0.00000017 RMS(Int)=  0.00009190
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599  -0.00002   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250  -0.00038   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00011   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299  -0.00002   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00006   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00006   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140  -0.00011   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547  -0.00009   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582  -0.00007   0.00000   0.00000   0.00000   6.01582
   X21        7.85811  -0.00004   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913  -0.00001   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220  -0.00013   0.00000   0.00000   0.00000  -0.89220
    R1        2.93370  -0.00014  -0.00032   0.00005  -0.00029   2.93341
    R2        2.07214  -0.00004  -0.00005  -0.00003  -0.00014   2.07199
    R3        2.07031   0.00008   0.00014   0.00002   0.00019   2.07050
    R4        2.07521   0.00008   0.00012   0.00005   0.00020   2.07541
    R5        2.84147   0.00005   0.00014  -0.00005   0.00015   2.84162
    R6        2.07004  -0.00006  -0.00010  -0.00003  -0.00013   2.06991
    R7        2.07920  -0.00001  -0.00003  -0.00004  -0.00007   2.07913
    R8        2.62295  -0.00011  -0.00039   0.00000  -0.00040   2.62256
    R9        2.65292  -0.00001   0.00025  -0.00004   0.00023   2.65315
   R10        2.65627  -0.00034  -0.00033  -0.00005  -0.00037   2.65590
   R11        2.03856  -0.00008  -0.00008   0.00008   0.00000   2.03856
   R12        2.60028   0.00026   0.00012  -0.00010   0.00007   2.60036
   R13        1.91212   0.00000   0.00001   0.00003   0.00004   1.91216
   R14        2.53261  -0.00005  -0.00002   0.00007   0.00006   2.53266
   R15        2.03651   0.00000   0.00009  -0.00008   0.00002   2.03653
   R16        4.23672   0.00019  -0.01102  -0.00526  -0.01624   4.22048
   R17        2.91763   0.00004  -0.00023   0.00003  -0.00022   2.91741
   R18        2.07419  -0.00003  -0.00001  -0.00002  -0.00001   2.07418
   R19        2.07722  -0.00001   0.00004   0.00000   0.00004   2.07726
   R20        2.07501  -0.00004  -0.00008  -0.00004  -0.00013   2.07487
   R21        2.93324  -0.00004   0.00005  -0.00015  -0.00009   2.93315
   R22        2.07635  -0.00001   0.00003  -0.00001   0.00003   2.07638
   R23        2.07380   0.00000   0.00007   0.00001   0.00008   2.07388
   R24        2.87220   0.00005  -0.00035   0.00019  -0.00014   2.87207
   R25        2.06919   0.00002  -0.00005   0.00008   0.00002   2.06922
   R26        2.07447   0.00010   0.00019  -0.00003   0.00016   2.07463
   R27        2.38264  -0.00033  -0.00014  -0.00007  -0.00022   2.38242
   R28        2.56224   0.00037   0.00061  -0.00017   0.00045   2.56269
   R29        2.14770  -0.00066  -0.00069   0.00067   0.00001   2.14771
   R30        2.91907  -0.00003  -0.00018   0.00024   0.00002   2.91909
   R31        2.07285   0.00005   0.00010   0.00001   0.00015   2.07300
   R32        2.07071   0.00001   0.00000   0.00003   0.00005   2.07076
   R33        2.07263   0.00002   0.00006   0.00000   0.00002   2.07266
   R34        2.84673   0.00001  -0.00004   0.00023   0.00018   2.84691
   R35        2.07872  -0.00002  -0.00003  -0.00008  -0.00011   2.07861
   R36        2.07876  -0.00001  -0.00009  -0.00005  -0.00014   2.07862
   R37        2.62103   0.00010   0.00030   0.00005   0.00038   2.62141
   R38        2.65446  -0.00025  -0.00005  -0.00005  -0.00013   2.65433
   R39        2.65155  -0.00013  -0.00016  -0.00011  -0.00025   2.65130
   R40        2.03580  -0.00006  -0.00007  -0.00002  -0.00009   2.03572
   R41        2.59477   0.00025   0.00021   0.00018   0.00036   2.59513
   R42        1.91298   0.00001  -0.00002   0.00002   0.00000   1.91298
   R43        2.53313  -0.00049  -0.00083  -0.00003  -0.00085   2.53228
   R44        2.03787   0.00006   0.00049   0.00032   0.00082   2.03869
   R45        3.91214   0.00042   0.00066  -0.00179  -0.00112   3.91102
   R46        2.91898   0.00004   0.00003  -0.00024  -0.00016   2.91882
   R47        2.07255   0.00000  -0.00002   0.00002  -0.00001   2.07254
   R48        2.07258   0.00002   0.00003   0.00002   0.00007   2.07265
   R49        2.07035  -0.00002  -0.00002  -0.00003  -0.00008   2.07028
   R50        2.84279  -0.00004   0.00029  -0.00015   0.00017   2.84296
   R51        2.07894   0.00005   0.00015   0.00003   0.00017   2.07912
   R52        2.07914  -0.00003  -0.00014   0.00004  -0.00010   2.07904
   R53        2.61690  -0.00008   0.00012  -0.00001   0.00011   2.61701
   R54        2.65707  -0.00021  -0.00046  -0.00008  -0.00053   2.65654
   R55        2.64522  -0.00019   0.00029   0.00009   0.00039   2.64561
   R56        2.03231  -0.00008  -0.00001   0.00000   0.00000   2.03230
   R57        2.59925   0.00007   0.00023  -0.00010   0.00014   2.59939
   R58        1.91310   0.00000  -0.00001   0.00003   0.00002   1.91312
   R59        2.52531   0.00026   0.00019   0.00015   0.00033   2.52564
   R60        2.03556  -0.00001  -0.00009  -0.00001  -0.00010   2.03546
   R61        3.79011   0.00003   0.00151   0.00240   0.00393   3.79405
   R62        1.85505  -0.00051  -0.00031  -0.00018  -0.00049   1.85456
   R63        2.44720   0.00058   0.00346  -0.00181   0.00167   2.44887
   R64        3.62335   0.00031   0.00032   0.00192   0.00226   3.62560
   R65        2.38669  -0.00110  -0.00151  -0.00071  -0.00225   2.38445
   R66        2.59512   0.00123   0.00191   0.00097   0.00296   2.59808
   R67        2.87044   0.00028   0.00062   0.00029   0.00091   2.87135
   R68        5.71689   0.00107   0.04438   0.08162   0.12600   5.84289
   R69        2.76219  -0.00025  -0.00073  -0.00101  -0.00162   2.76057
   R70        1.91350   0.00005   0.00012   0.00004   0.00016   1.91366
   R71        2.90054  -0.00031  -0.00198   0.00059  -0.00143   2.89911
   R72        2.06985   0.00062   0.00214   0.00000   0.00214   2.07199
   R73        2.07149   0.00005   0.00028   0.00022   0.00050   2.07199
   R74        2.41589  -0.00058  -0.00030  -0.00007  -0.00050   2.41539
   R75        2.55186  -0.00018   0.00040  -0.00019   0.00020   2.55207
   R76        4.18094   0.00045  -0.00596  -0.00800  -0.01398   4.16697
   R77        1.91796   0.00001  -0.00003  -0.00004  -0.00007   1.91788
   R78        2.78530   0.00026   0.00036   0.00047   0.00084   2.78614
   R79        2.07006  -0.00008  -0.00021  -0.00010  -0.00031   2.06975
   R80        2.06268  -0.00002  -0.00013   0.00006  -0.00008   2.06260
   R81        2.07121  -0.00003   0.00009  -0.00002   0.00007   2.07128
   R82        2.07046   0.00006   0.00042  -0.00029   0.00014   2.07060
   R83        2.07018   0.00006  -0.00017   0.00027   0.00010   2.07028
   R84        2.06956  -0.00005  -0.00001   0.00001   0.00000   2.06956
    A1        1.92389   0.00009   0.00070   0.00000   0.00074   1.92464
    A2        1.93264   0.00000  -0.00015   0.00000  -0.00017   1.93248
    A3        1.94916   0.00008   0.00037   0.00009   0.00045   1.94961
    A4        1.88872  -0.00003  -0.00017  -0.00002  -0.00017   1.88854
    A5        1.87983  -0.00009  -0.00049  -0.00006  -0.00053   1.87930
    A6        1.88762  -0.00005  -0.00031  -0.00002  -0.00037   1.88725
    A7        1.98302  -0.00005  -0.00061  -0.00007  -0.00053   1.98249
    A8        1.90673  -0.00004  -0.00072  -0.00002  -0.00079   1.90594
    A9        1.90707   0.00011   0.00120   0.00028   0.00143   1.90850
   A10        1.88492  -0.00002  -0.00027  -0.00024  -0.00055   1.88437
   A11        1.92000   0.00003   0.00059   0.00005   0.00060   1.92060
   A12        1.85780  -0.00003  -0.00019   0.00000  -0.00018   1.85762
   A13        2.30680  -0.00026  -0.00013  -0.00029  -0.00046   2.30634
   A14        2.14575   0.00026   0.00021   0.00018   0.00047   2.14622
   A15        1.83040   0.00001  -0.00009   0.00014   0.00002   1.83042
   A16        1.91943   0.00015   0.00014  -0.00011   0.00006   1.91949
   A17        2.23664   0.00006   0.00035   0.00024   0.00057   2.23721
   A18        2.12712  -0.00021  -0.00048  -0.00013  -0.00063   2.12648
   A19        1.89441  -0.00015   0.00003  -0.00008  -0.00006   1.89436
   A20        2.19170   0.00006  -0.00005   0.00005  -0.00001   2.19169
   A21        2.19704   0.00009   0.00003   0.00007   0.00010   2.19714
   A22        1.92470  -0.00001  -0.00027   0.00005  -0.00023   1.92446
   A23        2.15987   0.00001   0.00033   0.00002   0.00035   2.16022
   A24        2.19861   0.00000  -0.00005  -0.00007  -0.00012   2.19849
   A25        1.85583   0.00000   0.00020   0.00004   0.00021   1.85604
   A26        2.20696   0.00040   0.00047   0.00037   0.00073   2.20769
   A27        2.21998  -0.00041  -0.00060  -0.00060  -0.00108   2.21890
   A28        1.94095  -0.00005  -0.00041  -0.00001  -0.00043   1.94052
   A29        1.93520   0.00000   0.00032  -0.00001   0.00032   1.93552
   A30        1.93044   0.00003  -0.00037   0.00002  -0.00034   1.93010
   A31        1.88780   0.00005   0.00031   0.00012   0.00042   1.88822
   A32        1.88323   0.00000   0.00027  -0.00010   0.00016   1.88339
   A33        1.88422  -0.00003  -0.00010  -0.00001  -0.00010   1.88412
   A34        1.97557   0.00009   0.00113  -0.00009   0.00109   1.97666
   A35        1.91291  -0.00004   0.00014  -0.00004   0.00008   1.91299
   A36        1.91445  -0.00004  -0.00053   0.00007  -0.00046   1.91399
   A37        1.89220  -0.00002  -0.00033  -0.00019  -0.00054   1.89167
   A38        1.89449  -0.00002  -0.00069   0.00020  -0.00049   1.89399
   A39        1.87120   0.00004   0.00022   0.00005   0.00028   1.87148
   A40        1.93411   0.00022   0.00087   0.00013   0.00107   1.93518
   A41        1.93434  -0.00003   0.00022  -0.00012   0.00009   1.93444
   A42        1.90094   0.00004  -0.00064   0.00006  -0.00060   1.90034
   A43        1.90818  -0.00010  -0.00035   0.00014  -0.00023   1.90795
   A44        1.88929  -0.00011  -0.00005  -0.00006  -0.00013   1.88916
   A45        1.89601  -0.00003  -0.00010  -0.00015  -0.00024   1.89577
   A46        2.14186   0.00007  -0.00051   0.00024  -0.00028   2.14159
   A47        2.01196  -0.00007  -0.00004  -0.00002  -0.00004   2.01192
   A48        2.12872   0.00000   0.00054  -0.00023   0.00030   2.12903
   A49        1.91553  -0.00013   0.00084  -0.00095  -0.00008   1.91545
   A50        1.94045   0.00002   0.00011  -0.00003   0.00007   1.94052
   A51        1.92362   0.00002   0.00035   0.00016   0.00052   1.92413
   A52        1.94033   0.00005   0.00005  -0.00004   0.00005   1.94038
   A53        1.87738   0.00000   0.00000  -0.00001  -0.00005   1.87733
   A54        1.89112  -0.00004  -0.00033  -0.00012  -0.00046   1.89066
   A55        1.88896  -0.00005  -0.00020   0.00003  -0.00015   1.88881
   A56        1.97479  -0.00010  -0.00029   0.00006  -0.00024   1.97455
   A57        1.90419   0.00009   0.00036  -0.00014   0.00025   1.90444
   A58        1.90578   0.00000   0.00011   0.00022   0.00029   1.90607
   A59        1.91064   0.00002   0.00000  -0.00008  -0.00008   1.91056
   A60        1.90832   0.00002  -0.00013   0.00001  -0.00012   1.90820
   A61        1.85637  -0.00003  -0.00003  -0.00007  -0.00010   1.85627
   A62        2.31437   0.00006   0.00025  -0.00018   0.00012   2.31448
   A63        2.14144  -0.00008  -0.00051   0.00014  -0.00042   2.14101
   A64        1.82714   0.00002   0.00026   0.00003   0.00030   1.82744
   A65        1.91177   0.00004  -0.00065  -0.00006  -0.00072   1.91105
   A66        2.25141   0.00002   0.00064  -0.00003   0.00063   2.25203
   A67        2.11985  -0.00006  -0.00003   0.00005   0.00004   2.11989
   A68        1.90686  -0.00021  -0.00017   0.00001  -0.00016   1.90670
   A69        2.18845   0.00003  -0.00016  -0.00010  -0.00026   2.18819
   A70        2.18781   0.00018   0.00033   0.00009   0.00042   2.18823
   A71        1.90677   0.00022  -0.00016  -0.00013  -0.00027   1.90650
   A72        2.20440  -0.00031   0.00038  -0.00016   0.00021   2.20461
   A73        2.17185   0.00009  -0.00022   0.00036   0.00012   2.17198
   A74        1.87222  -0.00007   0.00073   0.00015   0.00086   1.87308
   A75        2.21049  -0.00007  -0.00075  -0.00045  -0.00109   2.20939
   A76        2.19903   0.00015   0.00049   0.00044   0.00077   2.19980
   A77        1.94078   0.00001   0.00026  -0.00006   0.00020   1.94097
   A78        1.94142  -0.00002  -0.00025   0.00018  -0.00010   1.94132
   A79        1.92396  -0.00001  -0.00010  -0.00011  -0.00021   1.92375
   A80        1.89202   0.00000   0.00002  -0.00003  -0.00002   1.89200
   A81        1.87857   0.00000   0.00003   0.00006   0.00012   1.87869
   A82        1.88499   0.00002   0.00006  -0.00005   0.00002   1.88501
   A83        1.95357  -0.00012   0.00051   0.00006   0.00061   1.95418
   A84        1.90858   0.00007  -0.00028   0.00043   0.00016   1.90873
   A85        1.90721  -0.00001   0.00000  -0.00031  -0.00034   1.90687
   A86        1.91606   0.00004  -0.00019   0.00033   0.00013   1.91619
   A87        1.91887   0.00003  -0.00005  -0.00059  -0.00065   1.91822
   A88        1.85701  -0.00001  -0.00003   0.00009   0.00007   1.85708
   A89        2.28895  -0.00019  -0.00004   0.00030   0.00027   2.28921
   A90        2.16578   0.00016   0.00006  -0.00041  -0.00035   2.16544
   A91        1.82845   0.00004  -0.00002   0.00012   0.00008   1.82853
   A92        1.91338   0.00014   0.00014  -0.00005   0.00010   1.91348
   A93        2.24943  -0.00011   0.00033  -0.00008   0.00025   2.24968
   A94        2.12037  -0.00003  -0.00048   0.00013  -0.00035   2.12002
   A95        1.90017  -0.00002   0.00014  -0.00007   0.00008   1.90026
   A96        2.19289   0.00001   0.00009   0.00001   0.00010   2.19299
   A97        2.19008   0.00001  -0.00023   0.00006  -0.00017   2.18991
   A98        1.90986  -0.00002   0.00003   0.00011   0.00013   1.90999
   A99        2.19581  -0.00001  -0.00038  -0.00009  -0.00046   2.19535
   A100       2.17749   0.00003   0.00033  -0.00005   0.00028   2.17778
   A101       1.87289  -0.00014  -0.00029  -0.00010  -0.00040   1.87249
   A102       2.19053   0.00076  -0.00132   0.00180   0.00044   2.19098
   A103       2.21267  -0.00060   0.00108  -0.00122  -0.00008   2.21260
   A104       1.78313   0.00042   0.00165   0.00201   0.00355   1.78669
   A105       1.99989  -0.00011  -0.00016   0.00033   0.00012   2.00001
   A106       2.29184  -0.00046  -0.00759  -0.00450  -0.01210   2.27975
   A107       2.12313   0.00046   0.00044   0.00190   0.00241   2.12554
   A108       2.12890  -0.00049  -0.00084  -0.00022  -0.00110   2.12780
   A109       2.03110   0.00003   0.00034  -0.00160  -0.00130   2.02980
   A110       2.05575  -0.00075  -0.00731  -0.01446  -0.02197   2.03378
   A111       2.13343   0.00032   0.00312   0.00174   0.00513   2.13856
   A112       2.07768  -0.00028  -0.00204  -0.00103  -0.00315   2.07453
   A113       2.07163  -0.00004  -0.00117  -0.00050  -0.00174   2.06989
   A114       1.98209  -0.00035   0.00364   0.00099   0.00472   1.98681
   A115       1.88766   0.00046   0.00387  -0.00022   0.00369   1.89136
   A116       1.91039   0.00032   0.00076  -0.00022   0.00047   1.91086
   A117       1.83089  -0.00012  -0.00422   0.00193  -0.00239   1.82850
   A118       1.94642  -0.00011  -0.00140  -0.00136  -0.00274   1.94368
   A119       1.90270  -0.00019  -0.00294  -0.00111  -0.00404   1.89865
   A120       2.10581   0.00025   0.00083   0.00078   0.00134   2.10715
   A121       2.03175  -0.00021  -0.00102   0.00001  -0.00085   2.03089
   A122       2.14455  -0.00003   0.00014  -0.00085  -0.00057   2.14398
   A123       2.05421   0.00014   0.00725   0.00297   0.00988   2.06409
   A124       2.06251  -0.00003   0.00030   0.00004   0.00037   2.06288
   A125       2.16115   0.00016  -0.00014   0.00025   0.00013   2.16128
   A126       2.04405  -0.00010   0.00053   0.00005   0.00061   2.04466
   A127       1.91883  -0.00003   0.00149  -0.00038   0.00111   1.91995
   A128       1.89368  -0.00010  -0.00140   0.00020  -0.00119   1.89248
   A129       1.91385  -0.00033  -0.00227   0.00022  -0.00205   1.91181
   A130       1.91224   0.00002  -0.00003  -0.00008  -0.00011   1.91213
   A131       1.91907   0.00034   0.00296   0.00023   0.00319   1.92226
   A132       1.90592   0.00009  -0.00084  -0.00020  -0.00103   1.90488
   A133       1.90154   0.00015   0.00124  -0.00103   0.00021   1.90174
   A134       1.90583   0.00001  -0.00005   0.00054   0.00048   1.90631
   A135       1.97921  -0.00013  -0.00007   0.00025   0.00018   1.97940
   A136       1.87464  -0.00011  -0.00065   0.00000  -0.00065   1.87399
   A137       1.89646   0.00002  -0.00062   0.00059  -0.00003   1.89643
   A138       1.90335   0.00005   0.00011  -0.00036  -0.00025   1.90310
   A139       1.81234  -0.00002   0.00083   0.00285   0.00343   1.81577
   A140       1.58098   0.00001   0.00609   0.00346   0.00930   1.59028
   A141       1.69596   0.00023   0.00624   0.00407   0.01059   1.70655
   A142       3.04345   0.00005   0.00181   0.00327   0.00576   3.04920
   A143       1.73774  -0.00022   0.00003   0.00658   0.00694   1.74468
   A144       1.63900  -0.00029  -0.00278  -0.00143  -0.00420   1.63480
   A145       1.59543  -0.00018  -0.00085  -0.00234  -0.00309   1.59234
   A146       1.37285  -0.00001   0.00044  -0.00604  -0.00603   1.36682
   A147       1.46939   0.00005  -0.00245  -0.00111  -0.00388   1.46551
   A148       1.51410   0.00008  -0.00077   0.00014  -0.00054   1.51356
   A149       1.53156  -0.00027  -0.00992  -0.00596  -0.01562   1.51594
   A150       1.47800   0.00033  -0.00123  -0.00058  -0.00171   1.47630
   A151       1.36339   0.00022  -0.00156  -0.00344  -0.00464   1.35875
   A152       3.12392   0.00020   0.00314  -0.00314   0.00009   3.12401
   A153       3.55008  -0.00023   0.00085   0.00943   0.01037   3.56044
   A154       3.27694   0.00024   0.01233   0.00753   0.01989   3.29683
   A155       3.30462   0.00025  -0.00125  -0.00154  -0.00282   3.30180
   A156       3.12461   0.00022   0.00086  -0.00019   0.00080   3.12542
   A157       3.27095  -0.00042  -0.00036  -0.00154  -0.00190   3.26905
    D1        3.13212  -0.00005  -0.00234  -0.00034  -0.00268   3.12944
    D2        1.02627   0.00003  -0.00107   0.00003  -0.00106   1.02521
    D3       -0.99977   0.00003  -0.00111  -0.00011  -0.00120  -1.00097
    D4        1.04267  -0.00007  -0.00249  -0.00031  -0.00284   1.03984
    D5       -1.06318   0.00002  -0.00122   0.00006  -0.00121  -1.06439
    D6       -3.08922   0.00001  -0.00125  -0.00008  -0.00136  -3.09058
    D7       -1.06208  -0.00006  -0.00225  -0.00035  -0.00256  -1.06464
    D8        3.11525   0.00003  -0.00097   0.00002  -0.00093   3.11432
    D9        1.08921   0.00003  -0.00101  -0.00012  -0.00108   1.08813
   D10       -1.90535   0.00007  -0.00094   0.00205   0.00110  -1.90424
   D11        1.20897   0.00008  -0.00117   0.00414   0.00299   1.21196
   D12        0.21273  -0.00002  -0.00244   0.00181  -0.00064   0.21210
   D13       -2.95613  -0.00002  -0.00268   0.00390   0.00125  -2.95488
   D14        2.23363  -0.00005  -0.00251   0.00170  -0.00084   2.23280
   D15       -0.93523  -0.00005  -0.00274   0.00379   0.00105  -0.93419
   D16        3.11761   0.00001  -0.00217  -0.00110  -0.00320   3.11440
   D17       -0.02438  -0.00001   0.00228  -0.00185   0.00044  -0.02394
   D18       -0.00030   0.00001  -0.00197  -0.00292  -0.00485  -0.00515
   D19        3.14090  -0.00002   0.00248  -0.00367  -0.00121   3.13969
   D20       -3.12297   0.00002   0.00123   0.00509   0.00626  -3.11670
   D21        0.02587  -0.00003  -0.00078  -0.00005  -0.00085   0.02502
   D22       -0.00229   0.00002   0.00105   0.00668   0.00770   0.00541
   D23       -3.13663  -0.00003  -0.00096   0.00155   0.00058  -3.13605
   D24        0.00282  -0.00003   0.00218  -0.00198   0.00016   0.00298
   D25       -3.10959   0.00003   0.00002   0.00487   0.00481  -3.10478
   D26       -3.13841  -0.00001  -0.00194  -0.00128  -0.00321   3.14157
   D27        0.03237   0.00005  -0.00410   0.00556   0.00144   0.03381
   D28        0.00422  -0.00004   0.00028  -0.00833  -0.00804  -0.00382
   D29       -3.13512  -0.00004  -0.00191  -0.00429  -0.00618  -3.14130
   D30        3.13854   0.00001   0.00230  -0.00318  -0.00090   3.13764
   D31       -0.00081   0.00001   0.00011   0.00086   0.00097   0.00016
   D32       -0.00428   0.00004  -0.00148   0.00630   0.00484   0.00055
   D33        3.10784   0.00000   0.00075  -0.00060   0.00019   3.10803
   D34        3.13500   0.00004   0.00077   0.00215   0.00292   3.13792
   D35       -0.03606   0.00000   0.00300  -0.00475  -0.00173  -0.03779
   D36        1.75103   0.00010   0.00440  -0.00348   0.00101   1.75204
   D37       -2.88860  -0.00019   0.00313  -0.00402  -0.00088  -2.88948
   D38        0.12364   0.00023   0.00349  -0.00248   0.00101   0.12465
   D39       -2.51128   0.00005   0.02397  -0.02327   0.00083  -2.51045
   D40       -1.37358  -0.00012   0.00354  -0.00329   0.00021  -1.37338
   D41       -1.35541   0.00016   0.00177   0.00476   0.00658  -1.34883
   D42        0.28815  -0.00014   0.00050   0.00422   0.00469   0.29284
   D43       -2.98279   0.00028   0.00086   0.00576   0.00658  -2.97621
   D44        0.66547   0.00010   0.02134  -0.01504   0.00640   0.67187
   D45        1.80317  -0.00006   0.00091   0.00495   0.00578   1.80894
   D46        1.09252   0.00001  -0.00336   0.00229  -0.00107   1.09144
   D47       -3.07608   0.00001  -0.00292   0.00196  -0.00097  -3.07705
   D48       -1.02611   0.00001  -0.00288   0.00204  -0.00085  -1.02696
   D49       -1.00868  -0.00002  -0.00370   0.00216  -0.00152  -1.01021
   D50        1.10591  -0.00002  -0.00326   0.00182  -0.00142   1.10449
   D51       -3.12731  -0.00002  -0.00322   0.00190  -0.00130  -3.12861
   D52       -3.09842   0.00000  -0.00354   0.00217  -0.00138  -3.09980
   D53       -0.98383   0.00000  -0.00310   0.00184  -0.00127  -0.98510
   D54        1.06614  -0.00001  -0.00306   0.00192  -0.00116   1.06499
   D55       -1.06865  -0.00001   0.00160  -0.00075   0.00082  -1.06783
   D56        1.05315   0.00000   0.00190  -0.00057   0.00133   1.05448
   D57        3.13805  -0.00003   0.00152  -0.00079   0.00071   3.13876
   D58        3.08830   0.00000   0.00091  -0.00051   0.00039   3.08869
   D59       -1.07308   0.00001   0.00122  -0.00033   0.00089  -1.07219
   D60        1.01181  -0.00002   0.00083  -0.00055   0.00028   1.01209
   D61        1.06117  -0.00002   0.00119  -0.00057   0.00061   1.06178
   D62       -3.10021  -0.00001   0.00150  -0.00039   0.00112  -3.09910
   D63       -1.01532  -0.00005   0.00111  -0.00061   0.00050  -1.01482
   D64       -1.06142   0.00010   0.00498  -0.00136   0.00362  -1.05780
   D65        2.04253  -0.00007   0.00472  -0.00162   0.00312   2.04565
   D66        3.08466   0.00006   0.00436  -0.00139   0.00295   3.08761
   D67       -0.09458  -0.00011   0.00410  -0.00165   0.00246  -0.09212
   D68        1.02208   0.00021   0.00470  -0.00125   0.00344   1.02552
   D69       -2.15715   0.00004   0.00443  -0.00151   0.00294  -2.15421
   D70       -3.01590   0.00021   0.00244  -0.00163   0.00076  -3.01515
   D71        0.08836   0.00004   0.00215  -0.00188   0.00025   0.08861
   D72       -0.03796   0.00000   0.00089   0.00510   0.00606  -0.03190
   D73        2.32984  -0.00010  -0.00468   0.00286  -0.00185   2.32800
   D74       -1.05715  -0.00001   0.00108   0.00072   0.00176  -1.05539
   D75        1.07426   0.00002   0.00114   0.00056   0.00168   1.07594
   D76        3.09645   0.00003   0.00136   0.00051   0.00186   3.09832
   D77       -3.13727  -0.00003   0.00078   0.00065   0.00145  -3.13583
   D78       -1.00586  -0.00001   0.00085   0.00048   0.00136  -1.00450
   D79        1.01633   0.00001   0.00107   0.00044   0.00154   1.01787
   D80        1.05139  -0.00002   0.00077   0.00052   0.00126   1.05265
   D81       -3.10039   0.00001   0.00083   0.00035   0.00118  -3.09921
   D82       -1.07820   0.00003   0.00105   0.00031   0.00136  -1.07683
   D83        0.44628   0.00003   0.01003   0.00860   0.01868   0.46496
   D84       -2.72311   0.00012   0.01012   0.00830   0.01848  -2.70464
   D85       -1.68152  -0.00003   0.00977   0.00881   0.01858  -1.66294
   D86        1.43227   0.00006   0.00985   0.00850   0.01838   1.45065
   D87        2.57444  -0.00002   0.00987   0.00893   0.01881   2.59325
   D88       -0.59496   0.00007   0.00996   0.00863   0.01861  -0.57635
   D89        3.12332   0.00007  -0.00083  -0.00170  -0.00249   3.12084
   D90        0.00092   0.00007   0.00000   0.00043   0.00044   0.00136
   D91        0.00591  -0.00001  -0.00090  -0.00144  -0.00230   0.00361
   D92       -3.11649  -0.00001  -0.00007   0.00069   0.00062  -3.11586
   D93       -3.12541  -0.00002   0.00094   0.00010   0.00101  -3.12440
   D94        0.00407  -0.00003   0.00135  -0.00008   0.00126   0.00533
   D95       -0.00497   0.00005   0.00101  -0.00013   0.00085  -0.00411
   D96        3.12451   0.00004   0.00142  -0.00031   0.00111   3.12562
   D97       -0.00479  -0.00003   0.00045   0.00252   0.00296  -0.00183
   D98       -3.09101  -0.00015  -0.00824  -0.00027  -0.00853  -3.09954
   D99        3.11931  -0.00003  -0.00028   0.00058   0.00030   3.11962
   D100       0.03309  -0.00015  -0.00898  -0.00221  -0.01118   0.02191
   D101       0.00218  -0.00007  -0.00078   0.00173   0.00097   0.00315
   D102      -3.12096  -0.00001  -0.00055  -0.00239  -0.00290  -3.12387
   D103      -3.12730  -0.00006  -0.00118   0.00191   0.00072  -3.12658
   D104       0.03274   0.00000  -0.00095  -0.00221  -0.00315   0.02959
   D105       0.00155   0.00006   0.00020  -0.00257  -0.00237  -0.00082
   D106       3.08824   0.00017   0.00875   0.00016   0.00896   3.09720
   D107       3.12512   0.00000  -0.00002   0.00144   0.00141   3.12653
   D108      -0.07138   0.00010   0.00852   0.00417   0.01274  -0.05864
   D109      -0.06552   0.00006  -0.00800   0.00155  -0.00669  -0.07220
   D110      -1.66366   0.00013  -0.01369  -0.00187  -0.01549  -1.67915
   D111       1.64037   0.00026  -0.00169   0.00533   0.00366   1.64403
   D112      -3.11700   0.00002  -0.01171  -0.00048  -0.01186  -3.12886
   D113       3.14145  -0.00006  -0.01825  -0.00172  -0.02024   3.12121
   D114       1.54330   0.00000  -0.02394  -0.00515  -0.02904   1.51426
   D115      -1.43586   0.00013  -0.01194   0.00206  -0.00989  -1.44575
   D116       0.08996  -0.00011  -0.02196  -0.00375  -0.02541   0.06455
   D117      -1.06508   0.00003   0.00076   0.00052   0.00131  -1.06377
   D118       3.09093   0.00001   0.00085  -0.00023   0.00063   3.09156
   D119       1.06472  -0.00002   0.00103  -0.00040   0.00065   1.06538
   D120       1.04558   0.00002   0.00078   0.00057   0.00135   1.04694
   D121      -1.08159   0.00000   0.00087  -0.00018   0.00067  -1.08092
   D122      -3.10780  -0.00002   0.00106  -0.00036   0.00069  -3.10711
   D123       3.13607   0.00002   0.00063   0.00055   0.00117   3.13724
   D124       1.00889   0.00000   0.00072  -0.00020   0.00049   1.00939
   D125      -1.01731  -0.00002   0.00090  -0.00037   0.00052  -1.01680
   D126       0.20753  -0.00005  -0.00286  -0.00498  -0.00786   0.19967
   D127      -2.93082  -0.00009  -0.00253  -0.00871  -0.01127  -2.94209
   D128       2.33042  -0.00002  -0.00299  -0.00417  -0.00716   2.32325
   D129      -0.80794  -0.00005  -0.00267  -0.00790  -0.01057  -0.81851
   D130      -1.91557   0.00002  -0.00317  -0.00421  -0.00739  -1.92296
   D131       1.22926  -0.00002  -0.00284  -0.00795  -0.01080   1.21846
   D132      -3.13657   0.00014  -0.00043   0.00178   0.00132  -3.13525
   D133       0.00629   0.00005   0.00274  -0.00138   0.00135   0.00764
   D134       0.00225   0.00017  -0.00071   0.00497   0.00424   0.00649
   D135      -3.13808   0.00008   0.00246   0.00182   0.00428  -3.13381
   D136       3.13408  -0.00002  -0.00032   0.00192   0.00163   3.13571
   D137       0.00170  -0.00004  -0.00030   0.00072   0.00042   0.00212
   D138      -0.00499  -0.00005  -0.00006  -0.00099  -0.00103  -0.00601
   D139      -3.13737  -0.00007  -0.00005  -0.00219  -0.00224  -3.13960
   D140       0.00135  -0.00023   0.00124  -0.00726  -0.00600  -0.00465
   D141       3.02221  -0.00015  -0.00303  -0.00328  -0.00633   3.01588
   D142      -3.14140  -0.00015  -0.00166  -0.00438  -0.00603   3.13576
   D143      -0.12054  -0.00006  -0.00593  -0.00040  -0.00636  -0.12690
   D144       0.00607  -0.00009   0.00084  -0.00353  -0.00270   0.00337
   D145      -3.12852   0.00002   0.00201   0.00022   0.00220  -3.12632
   D146       3.13847  -0.00007   0.00083  -0.00233  -0.00149   3.13698
   D147       0.00388   0.00004   0.00200   0.00141   0.00341   0.00729
   D148      -0.00454   0.00019  -0.00126   0.00653   0.00527   0.00073
   D149      -3.02342  -0.00001   0.00340   0.00221   0.00555  -3.01787
   D150       3.13014   0.00009  -0.00242   0.00283   0.00042   3.13057
   D151       0.11126  -0.00012   0.00225  -0.00149   0.00071   0.11197
   D152      -1.43774  -0.00001   0.00855   0.00422   0.01310  -1.42465
   D153       0.37590  -0.00004   0.00978   0.00729   0.01707   0.39297
   D154       1.74014  -0.00001   0.01028   0.00125   0.01114   1.75128
   D155       3.10801   0.00021   0.00887  -0.00218   0.00666   3.11467
   D156       1.55979   0.00015   0.00325   0.00911   0.01270   1.57249
   D157      -2.90975   0.00012   0.00448   0.01217   0.01667  -2.89308
   D158      -1.54550   0.00015   0.00498   0.00614   0.01074  -1.53477
   D159      -0.17764   0.00036   0.00357   0.00271   0.00626  -0.17138
   D160       1.94798  -0.00020  -0.00599   0.00178  -0.00450   1.94348
   D161       0.13042  -0.00017  -0.00710  -0.00101  -0.00813   0.12229
   D162      -1.24122  -0.00016  -0.00723   0.00514  -0.00173  -1.24295
   D163      -2.60728  -0.00040  -0.00659   0.00806   0.00154  -2.60574
   D164      -0.41328  -0.00017   0.00277   0.00404   0.00646  -0.40682
   D165      -2.23084  -0.00014   0.00166   0.00126   0.00283  -2.22800
   D166       2.68070  -0.00013   0.00152   0.00740   0.00923   2.68993
   D167       1.31465  -0.00037   0.00216   0.01033   0.01250   1.32715
   D168       0.93877  -0.00012   0.00102  -0.00558  -0.00436   0.93441
   D169      -2.21454  -0.00010  -0.00678   0.00352  -0.00304  -2.21758
   D170       0.03869  -0.00027  -0.01061   0.00398  -0.00646   0.03223
   D171      -3.07020  -0.00039  -0.01359  -0.00380  -0.01727  -3.08747
   D172      -3.09181  -0.00029  -0.00321  -0.00464  -0.00771  -3.09952
   D173       0.08248  -0.00041  -0.00619  -0.01242  -0.01852   0.06396
   D174      -1.02867  -0.00002   0.00972   0.00516   0.01488  -1.01379
   D175       1.01393  -0.00006   0.00961   0.00488   0.01449   1.02842
   D176       3.14017  -0.00007   0.00967   0.00498   0.01465  -3.12837
   D177       2.10179   0.00000   0.00233   0.01383   0.01615   2.11795
   D178      -2.13879  -0.00003   0.00222   0.01354   0.01576  -2.12303
   D179      -0.01255  -0.00005   0.00228   0.01364   0.01592   0.00337
   D180       0.89918   0.00000  -0.02071   0.01875  -0.00201   0.89717
   D181       2.93972  -0.00007  -0.00189  -0.00109  -0.00293   2.93679
   D182       1.27852   0.00024   0.00026  -0.00058  -0.00018   1.27834
   D183      -1.73965  -0.00019  -0.00057  -0.00200  -0.00255  -1.74220
   D184      -0.25547   0.00019   0.00031  -0.00128  -0.00089  -0.25636
   D185      -1.61620   0.00002  -0.00051  -0.01346  -0.01392  -1.63012
   D186       0.40831  -0.00004  -0.00115  -0.01064  -0.01173   0.39657
   D187       2.47922   0.00017  -0.00197  -0.01223  -0.01418   2.46504
   D188       1.49281   0.00013   0.00247  -0.00572  -0.00316   1.48965
   D189      -2.76588   0.00007   0.00184  -0.00290  -0.00097  -2.76685
   D190      -0.69496   0.00029   0.00102  -0.00449  -0.00342  -0.69838
   D191       0.72128  -0.00010   0.01034   0.00160   0.01205   0.73333
   D192      -2.46869   0.00007   0.00968   0.00040   0.01016  -2.45853
   D193      -1.33637  -0.00039   0.00639   0.00011   0.00657  -1.32980
   D194       1.75685  -0.00022   0.00572  -0.00109   0.00467   1.76152
   D195       2.88967  -0.00003   0.01308   0.00099   0.01414   2.90381
   D196      -0.30029   0.00014   0.01242  -0.00021   0.01225  -0.28805
   D197       1.19995  -0.00036  -0.00597   0.00752   0.00162   1.20157
   D198      -1.89006  -0.00054  -0.00525   0.00877   0.00364  -1.88642
   D199      -0.00094   0.00000   0.01244   0.00182   0.01427   0.01333
   D200      -2.94864  -0.00017   0.00744  -0.00028   0.00718  -2.94146
   D201       3.09111   0.00019   0.01177   0.00065   0.01239   3.10350
   D202       0.14341   0.00002   0.00677  -0.00146   0.00530   0.14871
   D203       2.01445  -0.00011  -0.00129  -0.00120  -0.00207   2.01238
   D204      -2.69716  -0.00007   0.00472   0.00196   0.00690  -2.69026
   D205       0.33196  -0.00041  -0.00725  -0.00476  -0.01205   0.31991
   D206      -1.21816  -0.00005   0.00244   0.00092   0.00321  -1.21495
   D207      -2.36486   0.00022   0.01290  -0.00052   0.01239  -2.35248
   D208      -0.27392   0.00016   0.01289  -0.00071   0.01218  -0.26174
   D209       1.80641   0.00002   0.00974  -0.00070   0.00903   1.81544
   D210       0.96873   0.00004   0.00799  -0.00260   0.00539   0.97412
   D211       3.05967  -0.00001   0.00799  -0.00280   0.00519   3.06486
   D212      -1.14318  -0.00015   0.00483  -0.00279   0.00204  -1.14114
         Item               Value     Threshold  Converged?
 Maximum Force            0.001228     0.000450     NO 
 RMS     Force            0.000191     0.000300     YES
 Maximum Displacement     0.082225     0.001800     NO 
 RMS     Displacement     0.016258     0.001200     NO 
 Predicted change in Energy=-7.625571D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.442305    3.197715   -2.566883
      2          6           0        3.866429    1.851650   -3.082727
      3          6           0        2.497125    1.537965   -2.546266
      4          6           0        2.048511    0.594236   -1.632974
      5          7           0        1.348655    2.255744   -2.916383
      6          6           0        0.272106    1.743198   -2.229470
      7          7           0        0.663053    0.732197   -1.441280
      8          6           0        5.398532    0.920378    0.528561
      9          6           0        5.929458   -0.170729    1.483028
     10          6           0        5.334728   -1.575942    1.198671
     11          6           0        3.824970   -1.570569    1.373288
     12          8           0        3.266821   -1.286547    2.467467
     13          8           0        3.111653   -1.848731    0.253973
     14          6           0        0.085287    4.978605    2.809433
     15          6           0       -0.280969    3.814098    3.755967
     16          6           0       -0.630554    2.544341    3.024453
     17          6           0       -0.264342    2.044211    1.783466
     18          7           0       -1.456695    1.552815    3.578799
     19          6           0       -1.573453    0.512150    2.690378
     20          7           0       -0.857151    0.787129    1.591761
     21          6           0       -4.505944    3.975707   -1.000511
     22          6           0       -4.904892    2.729701   -1.821498
     23          6           0       -3.934731    1.595808   -1.630772
     24          6           0       -2.908666    1.417892   -0.717876
     25          7           0       -3.916496    0.433547   -2.421361
     26          6           0       -2.904008   -0.387529   -1.982254
     27          7           0       -2.279455    0.189168   -0.950936
     28          1           0        5.443719    3.365927   -2.980504
     29          1           0        4.519733    3.192856   -1.473971
     30          1           0        3.812794    4.048185   -2.861146
     31          1           0        4.538248    1.037085   -2.791299
     32          1           0        3.847410    1.860961   -4.182752
     33          1           0        2.623166   -0.155664   -1.112259
     34          1           0        1.320461    3.021059   -3.577731
     35          1           0       -0.734494    2.114843   -2.329661
     36          1           0        4.314332    1.050808    0.639209
     37          1           0        5.607726    0.660675   -0.518872
     38          1           0        5.878035    1.885159    0.740276
     39          1           0        7.023187   -0.233816    1.398873
     40          1           0        5.698499    0.102049    2.520645
     41          1           0        5.580806   -1.904884    0.183668
     42          1           0        5.760670   -2.293089    1.912496
     43          1           0        0.957215    4.728701    2.192453
     44          1           0        0.336162    5.873961    3.389239
     45          1           0       -0.749951    5.224776    2.142533
     46          1           0        0.561831    3.624688    4.436927
     47          1           0       -1.128876    4.115025    4.388742
     48          1           0        0.382699    2.479886    1.040495
     49          1           0       -1.888703    1.593895    4.493375
     50          1           0       -2.155775   -0.385161    2.830394
     51          1           0       -4.491180    3.755045    0.073699
     52          1           0       -3.514435    4.342799   -1.292267
     53          1           0       -5.227624    4.783665   -1.163591
     54          1           0       -4.960115    2.997410   -2.887224
     55          1           0       -5.916216    2.410687   -1.528498
     56          1           0       -2.587175    2.072231    0.072739
     57          1           0       -4.540952    0.235030   -3.193088
     58          1           0       -2.639865   -1.342664   -2.404309
     59          8           0        0.800066   -1.410347    0.843351
     60          1           0        0.935034   -1.159280    1.782433
     61          1           0        2.004431   -1.689253    0.454713
     62          6           0       -3.122733   -3.086117    1.143582
     63          8           0       -2.576714   -2.090948    1.694604
     64          7           0       -2.384115   -4.067951    0.526616
     65          6           0       -0.923649   -4.051555    0.498416
     66          6           0       -0.335137   -3.387474   -0.753079
     67          8           0       -0.839041   -2.308919   -1.218391
     68          7           0        0.762335   -3.970665   -1.281551
     69          1           0       -0.568840   -3.436730    1.334064
     70          1           0       -0.543937   -5.072341    0.624967
     71          1           0       -2.869521   -4.822618    0.057201
     72          1           0        1.122329   -4.808052   -0.835222
     73          6           0        1.601663   -3.349080   -2.322175
     74          1           0        1.834529   -4.081380   -3.102635
     75          1           0        1.049716   -2.514132   -2.757548
     76          1           0        2.526422   -2.972056   -1.870454
     77          6           0       -4.630608   -3.273172    1.136231
     78          1           0       -4.991475   -3.296923    2.170540
     79          1           0       -5.098502   -2.412242    0.646242
     80          1           0       -4.952873   -4.190156    0.631583
     81         29           0       -0.609325   -0.457236   -0.043314
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0952440      0.0742439      0.0633527
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5165.4140303590 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34042 LenP2D=  123499.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995   -0.001677    0.000776    0.002383 Ang=  -0.35 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47867010     A.U. after   18 cycles
            NFock= 18  Conv=0.30D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34042 LenP2D=  123499.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000047964   -0.000005346   -0.000060312
      3        6           0.000327337    0.000166545   -0.000584435
      4        6          -0.000127184   -0.000357099    0.000237858
      5        7          -0.000318194   -0.000447540    0.000601061
      6        6           0.000415485    0.000398044   -0.000299327
      7        7          -0.000741278    0.000270281   -0.000191162
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000032511    0.000209201    0.000119901
     10        6          -0.000173541   -0.000485314    0.000022996
     11        6           0.000048713    0.000253757    0.000695846
     12        8          -0.000058424   -0.000134277   -0.000363079
     13        8           0.000876646   -0.000077781    0.000056102
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000031697   -0.000051481   -0.000022403
     16        6          -0.000030036    0.000203522    0.000032120
     17        6           0.000182542    0.000021228    0.000152375
     18        7           0.000209591   -0.000247742    0.000115241
     19        6          -0.000415678    0.000292754   -0.000416284
     20        7           0.000194952   -0.000135711    0.000148497
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000033060    0.000005666   -0.000059133
     23        6           0.000145719    0.000086122    0.000133828
     24        6          -0.000045707    0.000019499   -0.000600717
     25        7          -0.000018789    0.000054683    0.000147836
     26        6           0.000074200    0.000290988   -0.000076400
     27        7          -0.000571746   -0.001234350    0.000609871
     28        1           0.000002827   -0.000006443   -0.000010781
     29        1           0.000005848    0.000001412    0.000011440
     30        1          -0.000010400   -0.000041424    0.000000652
     31        1           0.000008041    0.000026289    0.000010171
     32        1          -0.000044002    0.000032301    0.000014047
     33        1           0.000077312    0.000085688   -0.000009457
     34        1          -0.000038154   -0.000066957    0.000107568
     35        1           0.000039671    0.000065371   -0.000104964
     36        1          -0.000007526   -0.000008313    0.000019958
     37        1          -0.000035542   -0.000010676    0.000027562
     38        1           0.000023572   -0.000029253   -0.000025862
     39        1           0.000009577   -0.000030049   -0.000000231
     40        1           0.000011514   -0.000043456   -0.000032638
     41        1           0.000019264    0.000032994   -0.000027952
     42        1           0.000032905    0.000179335   -0.000120190
     43        1           0.000011772    0.000001878   -0.000011430
     44        1           0.000018161   -0.000000232    0.000008328
     45        1           0.000001885   -0.000021417   -0.000002741
     46        1           0.000020530   -0.000006933    0.000014019
     47        1           0.000007566   -0.000004136    0.000006707
     48        1          -0.000064464    0.000055890    0.000058173
     49        1           0.000010424   -0.000047725    0.000003596
     50        1          -0.000056309    0.000025040    0.000227471
     51        1          -0.000001405    0.000016826    0.000002195
     52        1          -0.000010317   -0.000013748    0.000006252
     53        1          -0.000010645   -0.000002606   -0.000000621
     54        1          -0.000028558    0.000008806    0.000005989
     55        1           0.000025536   -0.000014043   -0.000008923
     56        1           0.000076552   -0.000028120   -0.000045248
     57        1           0.000040588    0.000012034    0.000036693
     58        1          -0.000059247   -0.000017739   -0.000018682
     59        8           0.000008489   -0.000118118    0.001692702
     60        1          -0.000093916   -0.000351972   -0.000428239
     61        1          -0.000898112    0.000496902   -0.000994856
     62        6          -0.000694288   -0.000423372    0.000132301
     63        8           0.000949652    0.000726687    0.000570913
     64        7          -0.000202719   -0.000208704   -0.001103710
     65        6           0.000115969    0.000352467    0.000657567
     66        6          -0.000073242   -0.000411432    0.000249181
     67        8           0.000054500    0.000390827   -0.001105588
     68        7           0.000250338   -0.000245001    0.000289099
     69        1          -0.000065819    0.000151898    0.000012621
     70        1          -0.000079509   -0.000007214   -0.000163353
     71        1           0.000080434    0.000258314    0.000418921
     72        1          -0.000084717   -0.000021623    0.000017098
     73        6          -0.000208858    0.000075451   -0.000286379
     74        1           0.000126126   -0.000011822    0.000002161
     75        1           0.000043172   -0.000020175    0.000003426
     76        1           0.000067624    0.000035310    0.000031334
     77        6           0.000260742    0.000155235    0.000106068
     78        1           0.000019091   -0.000037281   -0.000042538
     79        1          -0.000033569   -0.000100179    0.000016129
     80        1          -0.000060946   -0.000070387   -0.000081433
     81       29           0.000473893   -0.000049339   -0.000451187
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001692702 RMS     0.000289253

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000798848 RMS     0.000145059
 Search for a local minimum.
 Step number  24 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24
 DE= -1.53D-04 DEPred=-7.63D-05 R= 2.01D+00
 TightC=F SS=  1.41D+00  RLast= 1.76D-01 DXNew= 3.4241D+00 5.2874D-01
 Trust test= 2.01D+00 RLast= 1.76D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0
     Eigenvalues ---    0.00107   0.00218   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00230   0.00288   0.00379   0.00424   0.00476
     Eigenvalues ---    0.00547   0.00650   0.00744   0.00814   0.00831
     Eigenvalues ---    0.00949   0.01055   0.01288   0.01321   0.01383
     Eigenvalues ---    0.01401   0.01437   0.01520   0.01622   0.01719
     Eigenvalues ---    0.01771   0.01829   0.01834   0.01840   0.01937
     Eigenvalues ---    0.01941   0.01974   0.02037   0.02067   0.02106
     Eigenvalues ---    0.02240   0.02259   0.02270   0.02293   0.02389
     Eigenvalues ---    0.02438   0.02537   0.02763   0.03022   0.03273
     Eigenvalues ---    0.03394   0.03533   0.03788   0.03909   0.03997
     Eigenvalues ---    0.04129   0.04335   0.04496   0.04731   0.04820
     Eigenvalues ---    0.05161   0.05230   0.05379   0.05381   0.05389
     Eigenvalues ---    0.05399   0.05409   0.05419   0.05483   0.05516
     Eigenvalues ---    0.05522   0.05524   0.05535   0.05773   0.06234
     Eigenvalues ---    0.06740   0.06874   0.07456   0.07464   0.07480
     Eigenvalues ---    0.07661   0.07768   0.08347   0.08553   0.09016
     Eigenvalues ---    0.09133   0.09283   0.09449   0.09553   0.09639
     Eigenvalues ---    0.10448   0.10926   0.11838   0.12142   0.12559
     Eigenvalues ---    0.12708   0.12823   0.12902   0.12978   0.13297
     Eigenvalues ---    0.13471   0.13809   0.14297   0.15305   0.15841
     Eigenvalues ---    0.15943   0.15975   0.15985   0.15995   0.15999
     Eigenvalues ---    0.15999   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16001   0.16002   0.16003   0.16004   0.16005
     Eigenvalues ---    0.16012   0.16018   0.16028   0.16035   0.16063
     Eigenvalues ---    0.16116   0.16199   0.16237   0.16881   0.17258
     Eigenvalues ---    0.18013   0.18316   0.18948   0.21171   0.21317
     Eigenvalues ---    0.21674   0.21917   0.22255   0.22621   0.22756
     Eigenvalues ---    0.22852   0.22938   0.23051   0.23516   0.23705
     Eigenvalues ---    0.23844   0.24336   0.24858   0.25069   0.25213
     Eigenvalues ---    0.25606   0.25905   0.26505   0.27122   0.27490
     Eigenvalues ---    0.28074   0.28104   0.28213   0.28784   0.29986
     Eigenvalues ---    0.30364   0.30606   0.31437   0.31591   0.31765
     Eigenvalues ---    0.32272   0.33607   0.33655   0.33658   0.33664
     Eigenvalues ---    0.33674   0.33818   0.33838   0.33864   0.33898
     Eigenvalues ---    0.33912   0.33970   0.33981   0.33999   0.34032
     Eigenvalues ---    0.34048   0.34062   0.34085   0.34100   0.34136
     Eigenvalues ---    0.34167   0.34169   0.34179   0.34187   0.34222
     Eigenvalues ---    0.34230   0.34244   0.34298   0.34350   0.34599
     Eigenvalues ---    0.34770   0.35381   0.36068   0.36315   0.36333
     Eigenvalues ---    0.36369   0.36395   0.36457   0.36954   0.39319
     Eigenvalues ---    0.39546   0.40208   0.42410   0.42637   0.42820
     Eigenvalues ---    0.45172   0.45187   0.45392   0.45528   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45752   0.47571   0.48590
     Eigenvalues ---    0.49205   0.49412   0.51475   0.53450   0.54826
     Eigenvalues ---    0.54930   0.55136   0.55508   0.72050   0.77503
     Eigenvalues ---    0.796191000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21   20
 RFO step:  Lambda=-2.91132571D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.17308    0.56391   -1.08772   -0.10350    0.45423
 Iteration  1 RMS(Cart)=  0.01244765 RMS(Int)=  0.00013847
 Iteration  2 RMS(Cart)=  0.00015607 RMS(Int)=  0.00011027
 Iteration  3 RMS(Cart)=  0.00000008 RMS(Int)=  0.00011027
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599  -0.00007   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250  -0.00010   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00001   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299  -0.00003   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184  -0.00002   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00008   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140  -0.00002   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547  -0.00003   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00008   0.00000   0.00000   0.00000   6.01582
   X21        7.85811  -0.00002   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913  -0.00003   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220  -0.00009   0.00000   0.00000   0.00000  -0.89220
    R1        2.93341  -0.00008  -0.00036  -0.00014  -0.00059   2.93282
    R2        2.07199   0.00000  -0.00009   0.00003  -0.00010   2.07189
    R3        2.07050   0.00001   0.00018  -0.00004   0.00019   2.07069
    R4        2.07541   0.00003   0.00019  -0.00001   0.00023   2.07564
    R5        2.84162   0.00001   0.00020  -0.00026  -0.00002   2.84161
    R6        2.06991   0.00002  -0.00004  -0.00001  -0.00006   2.06985
    R7        2.07913  -0.00002  -0.00007  -0.00001  -0.00008   2.07905
    R8        2.62256   0.00003  -0.00023   0.00010  -0.00016   2.62240
    R9        2.65315  -0.00005   0.00010  -0.00015  -0.00002   2.65313
   R10        2.65590  -0.00015  -0.00048  -0.00002  -0.00050   2.65540
   R11        2.03856   0.00003  -0.00009   0.00013   0.00004   2.03860
   R12        2.60036   0.00011   0.00035  -0.00023   0.00016   2.60052
   R13        1.91216   0.00000  -0.00001   0.00002   0.00001   1.91217
   R14        2.53266  -0.00004  -0.00008   0.00003  -0.00004   2.53262
   R15        2.03653   0.00001   0.00007  -0.00006   0.00001   2.03653
   R16        4.22048   0.00028  -0.00268  -0.00443  -0.00708   4.21340
   R17        2.91741   0.00005  -0.00029   0.00030   0.00004   2.91745
   R18        2.07418   0.00000  -0.00002   0.00000   0.00000   2.07418
   R19        2.07726  -0.00002   0.00004  -0.00004   0.00002   2.07728
   R20        2.07487   0.00000  -0.00009   0.00002  -0.00013   2.07474
   R21        2.93315  -0.00008  -0.00050   0.00001  -0.00043   2.93272
   R22        2.07638  -0.00001   0.00001  -0.00002  -0.00001   2.07637
   R23        2.07388  -0.00002   0.00003  -0.00004  -0.00001   2.07387
   R24        2.87207   0.00012  -0.00007   0.00020   0.00016   2.87222
   R25        2.06922   0.00003   0.00005   0.00004   0.00009   2.06931
   R26        2.07463   0.00006   0.00028   0.00003   0.00031   2.07494
   R27        2.38242  -0.00033  -0.00042  -0.00007  -0.00049   2.38193
   R28        2.56269   0.00027   0.00101  -0.00011   0.00093   2.56363
   R29        2.14771  -0.00080  -0.00242  -0.00009  -0.00249   2.14522
   R30        2.91909   0.00002  -0.00011   0.00023   0.00001   2.91910
   R31        2.07300   0.00000   0.00012  -0.00004   0.00012   2.07312
   R32        2.07076   0.00000   0.00002   0.00000   0.00005   2.07081
   R33        2.07266   0.00001   0.00006   0.00001   0.00005   2.07271
   R34        2.84691  -0.00003   0.00019   0.00001   0.00017   2.84709
   R35        2.07861  -0.00001  -0.00005  -0.00004  -0.00009   2.07851
   R36        2.07862   0.00001  -0.00006  -0.00002  -0.00008   2.07854
   R37        2.62141  -0.00013   0.00026  -0.00017   0.00014   2.62155
   R38        2.65433  -0.00012  -0.00009  -0.00001  -0.00014   2.65419
   R39        2.65130  -0.00013  -0.00007  -0.00029  -0.00034   2.65096
   R40        2.03572  -0.00002  -0.00010   0.00000  -0.00010   2.03562
   R41        2.59513   0.00020   0.00047   0.00019   0.00060   2.59573
   R42        1.91298   0.00001  -0.00003   0.00003   0.00000   1.91298
   R43        2.53228  -0.00009  -0.00114   0.00031  -0.00082   2.53146
   R44        2.03869   0.00000   0.00040   0.00020   0.00061   2.03930
   R45        3.91102   0.00014   0.00306  -0.00318  -0.00012   3.91090
   R46        2.91882   0.00004  -0.00008  -0.00011  -0.00012   2.91870
   R47        2.07254   0.00001  -0.00003   0.00005   0.00002   2.07256
   R48        2.07265   0.00001   0.00005   0.00001   0.00007   2.07272
   R49        2.07028   0.00000  -0.00004  -0.00001  -0.00008   2.07019
   R50        2.84296  -0.00005   0.00012  -0.00021  -0.00005   2.84291
   R51        2.07912  -0.00001   0.00013  -0.00005   0.00009   2.07920
   R52        2.07904   0.00002  -0.00010   0.00008  -0.00002   2.07902
   R53        2.61701  -0.00013   0.00014  -0.00015  -0.00001   2.61700
   R54        2.65654  -0.00007  -0.00061   0.00012  -0.00047   2.65606
   R55        2.64561  -0.00016   0.00007  -0.00018  -0.00009   2.64552
   R56        2.03230  -0.00005   0.00003   0.00000   0.00003   2.03233
   R57        2.59939  -0.00004   0.00004  -0.00009  -0.00003   2.59937
   R58        1.91312   0.00000  -0.00001   0.00002   0.00001   1.91314
   R59        2.52564   0.00014   0.00048   0.00005   0.00052   2.52616
   R60        2.03546   0.00000  -0.00006  -0.00003  -0.00009   2.03537
   R61        3.79405  -0.00003   0.00169   0.00001   0.00172   3.79577
   R62        1.85456  -0.00035  -0.00063  -0.00015  -0.00078   1.85378
   R63        2.44887   0.00051   0.00559  -0.00113   0.00447   2.45334
   R64        3.62560   0.00031   0.00029   0.00119   0.00149   3.62710
   R65        2.38445  -0.00034  -0.00146  -0.00058  -0.00207   2.38238
   R66        2.59808   0.00040   0.00217   0.00005   0.00235   2.60043
   R67        2.87135   0.00018   0.00078   0.00056   0.00135   2.87269
   R68        5.84289   0.00073   0.01529   0.07170   0.08697   5.92986
   R69        2.76057  -0.00007  -0.00146  -0.00006  -0.00135   2.75922
   R70        1.91366  -0.00001   0.00015  -0.00012   0.00004   1.91370
   R71        2.89911   0.00021  -0.00084   0.00060  -0.00027   2.89884
   R72        2.07199  -0.00003   0.00189  -0.00044   0.00145   2.07345
   R73        2.07199   0.00001   0.00023   0.00022   0.00045   2.07243
   R74        2.41539  -0.00020  -0.00044   0.00012  -0.00049   2.41490
   R75        2.55207  -0.00026   0.00015  -0.00027  -0.00012   2.55195
   R76        4.16697   0.00047   0.00213  -0.00736  -0.00525   4.16171
   R77        1.91788   0.00001  -0.00007   0.00003  -0.00004   1.91784
   R78        2.78614   0.00012   0.00078  -0.00001   0.00077   2.78691
   R79        2.06975  -0.00002  -0.00027   0.00004  -0.00023   2.06953
   R80        2.06260   0.00003  -0.00008   0.00006  -0.00001   2.06259
   R81        2.07128  -0.00005  -0.00011   0.00001  -0.00010   2.07118
   R82        2.07060  -0.00004   0.00029  -0.00014   0.00015   2.07075
   R83        2.07028   0.00007  -0.00004   0.00008   0.00004   2.07031
   R84        2.06956  -0.00003  -0.00002  -0.00002  -0.00004   2.06952
    A1        1.92464  -0.00001   0.00070  -0.00020   0.00055   1.92519
    A2        1.93248  -0.00001  -0.00011   0.00003  -0.00007   1.93241
    A3        1.94961   0.00004   0.00052  -0.00001   0.00051   1.95012
    A4        1.88854   0.00001  -0.00015   0.00002  -0.00013   1.88841
    A5        1.87930  -0.00002  -0.00063   0.00006  -0.00057   1.87873
    A6        1.88725  -0.00001  -0.00038   0.00011  -0.00034   1.88692
    A7        1.98249  -0.00007  -0.00054  -0.00062  -0.00100   1.98149
    A8        1.90594   0.00003  -0.00050   0.00034  -0.00021   1.90573
    A9        1.90850   0.00002   0.00112  -0.00003   0.00104   1.90955
   A10        1.88437  -0.00001  -0.00050   0.00010  -0.00045   1.88392
   A11        1.92060   0.00006   0.00063   0.00018   0.00077   1.92137
   A12        1.85762  -0.00002  -0.00023   0.00008  -0.00013   1.85749
   A13        2.30634  -0.00018  -0.00045  -0.00012  -0.00063   2.30571
   A14        2.14622   0.00014   0.00046  -0.00017   0.00037   2.14659
   A15        1.83042   0.00003  -0.00005   0.00026   0.00018   1.83060
   A16        1.91949  -0.00001   0.00018  -0.00034  -0.00012   1.91936
   A17        2.23721   0.00009   0.00055   0.00042   0.00095   2.23816
   A18        2.12648  -0.00008  -0.00073  -0.00007  -0.00083   2.12566
   A19        1.89436  -0.00006  -0.00010  -0.00007  -0.00016   1.89420
   A20        2.19169   0.00003   0.00000   0.00004   0.00004   2.19173
   A21        2.19714   0.00003   0.00009   0.00003   0.00011   2.19725
   A22        1.92446  -0.00002  -0.00018   0.00000  -0.00020   1.92426
   A23        2.16022   0.00001   0.00015   0.00005   0.00020   2.16042
   A24        2.19849   0.00001   0.00005  -0.00005   0.00001   2.19850
   A25        1.85604   0.00005   0.00014   0.00017   0.00030   1.85634
   A26        2.20769   0.00043   0.00199   0.00117   0.00303   2.21073
   A27        2.21890  -0.00048  -0.00215  -0.00144  -0.00345   2.21545
   A28        1.94052  -0.00001  -0.00038   0.00002  -0.00038   1.94015
   A29        1.93552  -0.00002   0.00030  -0.00012   0.00015   1.93567
   A30        1.93010   0.00006  -0.00028   0.00027   0.00001   1.93011
   A31        1.88822   0.00002   0.00050   0.00003   0.00051   1.88872
   A32        1.88339  -0.00003   0.00010  -0.00013  -0.00001   1.88338
   A33        1.88412  -0.00003  -0.00022  -0.00007  -0.00027   1.88385
   A34        1.97666  -0.00012   0.00026  -0.00002   0.00037   1.97703
   A35        1.91299   0.00000   0.00001   0.00009   0.00005   1.91304
   A36        1.91399   0.00002  -0.00033  -0.00020  -0.00056   1.91343
   A37        1.89167   0.00006  -0.00015   0.00019   0.00001   1.89168
   A38        1.89399   0.00006  -0.00021   0.00002  -0.00022   1.89377
   A39        1.87148  -0.00001   0.00043  -0.00009   0.00036   1.87184
   A40        1.93518   0.00006   0.00115  -0.00024   0.00097   1.93615
   A41        1.93444   0.00001   0.00042   0.00026   0.00069   1.93513
   A42        1.90034   0.00009   0.00001   0.00028   0.00025   1.90058
   A43        1.90795  -0.00003  -0.00052   0.00000  -0.00054   1.90741
   A44        1.88916  -0.00007  -0.00022  -0.00006  -0.00030   1.88886
   A45        1.89577  -0.00006  -0.00090  -0.00025  -0.00114   1.89463
   A46        2.14159   0.00013  -0.00019   0.00016  -0.00006   2.14153
   A47        2.01192  -0.00005  -0.00045   0.00005  -0.00034   2.01158
   A48        2.12903  -0.00008   0.00053  -0.00014   0.00036   2.12938
   A49        1.91545  -0.00013   0.00114  -0.00129  -0.00021   1.91524
   A50        1.94052   0.00000   0.00016  -0.00011   0.00007   1.94058
   A51        1.92413  -0.00002   0.00037  -0.00008   0.00031   1.92445
   A52        1.94038   0.00002   0.00010   0.00000   0.00014   1.94051
   A53        1.87733   0.00001   0.00002   0.00007   0.00004   1.87738
   A54        1.89066  -0.00001  -0.00038   0.00003  -0.00037   1.89029
   A55        1.88881  -0.00001  -0.00030   0.00009  -0.00021   1.88860
   A56        1.97455  -0.00017   0.00006  -0.00028  -0.00024   1.97431
   A57        1.90444   0.00007   0.00032  -0.00039  -0.00004   1.90441
   A58        1.90607   0.00003   0.00000   0.00052   0.00049   1.90657
   A59        1.91056   0.00005  -0.00002  -0.00017  -0.00019   1.91037
   A60        1.90820   0.00005  -0.00023   0.00031   0.00008   1.90829
   A61        1.85627  -0.00003  -0.00015   0.00005  -0.00010   1.85617
   A62        2.31448  -0.00019   0.00039  -0.00078  -0.00031   2.31417
   A63        2.14101   0.00017  -0.00057   0.00071   0.00005   2.14106
   A64        1.82744   0.00002   0.00018   0.00005   0.00025   1.82769
   A65        1.91105   0.00012  -0.00046   0.00007  -0.00043   1.91063
   A66        2.25203  -0.00008   0.00049  -0.00009   0.00041   2.25245
   A67        2.11989  -0.00004  -0.00005   0.00000  -0.00003   2.11986
   A68        1.90670  -0.00011  -0.00029   0.00003  -0.00027   1.90642
   A69        2.18819   0.00002  -0.00022   0.00000  -0.00021   2.18798
   A70        2.18823   0.00009   0.00050  -0.00004   0.00047   2.18870
   A71        1.90650   0.00005   0.00004  -0.00026  -0.00018   1.90632
   A72        2.20461  -0.00023  -0.00046  -0.00035  -0.00083   2.20378
   A73        2.17198   0.00018   0.00041   0.00064   0.00103   2.17301
   A74        1.87308  -0.00008   0.00053   0.00012   0.00063   1.87371
   A75        2.20939   0.00011  -0.00045  -0.00007  -0.00034   2.20906
   A76        2.19980  -0.00003   0.00026  -0.00003  -0.00002   2.19978
   A77        1.94097  -0.00002   0.00015  -0.00011   0.00002   1.94099
   A78        1.94132   0.00002  -0.00017   0.00024   0.00005   1.94136
   A79        1.92375   0.00001  -0.00012   0.00004  -0.00008   1.92366
   A80        1.89200   0.00000   0.00000  -0.00005  -0.00005   1.89196
   A81        1.87869   0.00001   0.00006   0.00004   0.00012   1.87881
   A82        1.88501  -0.00001   0.00009  -0.00017  -0.00006   1.88495
   A83        1.95418  -0.00010   0.00043  -0.00046   0.00003   1.95422
   A84        1.90873   0.00008   0.00001   0.00028   0.00027   1.90900
   A85        1.90687  -0.00002  -0.00022  -0.00002  -0.00026   1.90661
   A86        1.91619   0.00001  -0.00020   0.00021  -0.00001   1.91618
   A87        1.91822   0.00005  -0.00007  -0.00011  -0.00019   1.91803
   A88        1.85708  -0.00001   0.00003   0.00013   0.00016   1.85724
   A89        2.28921  -0.00012   0.00012  -0.00009   0.00006   2.28927
   A90        2.16544   0.00013  -0.00018   0.00009  -0.00009   2.16535
   A91        1.82853  -0.00001   0.00005  -0.00001   0.00003   1.82856
   A92        1.91348   0.00012   0.00011   0.00008   0.00020   1.91367
   A93        2.24968  -0.00014   0.00005  -0.00017  -0.00013   2.24955
   A94        2.12002   0.00002  -0.00017   0.00010  -0.00008   2.11994
   A95        1.90026   0.00000   0.00015  -0.00006   0.00011   1.90037
   A96        2.19299  -0.00001   0.00008  -0.00007   0.00000   2.19299
   A97        2.18991   0.00001  -0.00023   0.00014  -0.00010   2.18981
   A98        1.90999  -0.00001  -0.00001   0.00001  -0.00001   1.90998
   A99        2.19535   0.00004  -0.00035   0.00035   0.00000   2.19535
   A100       2.17778  -0.00002   0.00035  -0.00035   0.00001   2.17778
   A101       1.87249  -0.00009  -0.00032  -0.00001  -0.00032   1.87217
   A102       2.19098   0.00076   0.00236   0.00156   0.00388   2.19485
   A103       2.21260  -0.00066  -0.00218  -0.00119  -0.00329   2.20931
   A104       1.78669   0.00030   0.00323   0.00119   0.00440   1.79109
   A105       2.00001  -0.00011  -0.00039   0.00011  -0.00024   1.99977
   A106       2.27975  -0.00027  -0.00565  -0.00409  -0.00977   2.26998
   A107       2.12554   0.00029   0.00204  -0.00030   0.00175   2.12730
   A108       2.12780  -0.00018  -0.00144   0.00065  -0.00080   2.12700
   A109       2.02980  -0.00011  -0.00061  -0.00038  -0.00100   2.02880
   A110       2.03378  -0.00057  -0.00341  -0.01471  -0.01845   2.01533
   A111       2.13856  -0.00003   0.00380  -0.00025   0.00373   2.14230
   A112       2.07453  -0.00007  -0.00253  -0.00007  -0.00273   2.07180
   A113       2.06989   0.00011  -0.00119   0.00051  -0.00081   2.06908
   A114       1.98681  -0.00058   0.00200  -0.00070   0.00139   1.98820
   A115       1.89136   0.00015   0.00464  -0.00075   0.00393   1.89528
   A116       1.91086   0.00031  -0.00001   0.00122   0.00116   1.91202
   A117       1.82850   0.00025  -0.00181   0.00119  -0.00074   1.82776
   A118       1.94368  -0.00003  -0.00209  -0.00100  -0.00305   1.94063
   A119       1.89865  -0.00009  -0.00281   0.00003  -0.00279   1.89587
   A120       2.10715   0.00039   0.00128   0.00085   0.00172   2.10887
   A121       2.03089  -0.00011  -0.00110  -0.00020  -0.00109   2.02980
   A122       2.14398  -0.00028  -0.00032  -0.00039  -0.00051   2.14347
   A123       2.06409  -0.00043   0.00256  -0.00052   0.00168   2.06577
   A124       2.06288  -0.00003   0.00054   0.00010   0.00064   2.06352
   A125       2.16128   0.00014   0.00044   0.00026   0.00069   2.16197
   A126       2.04466  -0.00010   0.00008  -0.00009  -0.00001   2.04465
   A127       1.91995  -0.00008   0.00114  -0.00063   0.00051   1.92046
   A128       1.89248  -0.00003  -0.00135   0.00026  -0.00109   1.89139
   A129       1.91181  -0.00005  -0.00234   0.00039  -0.00195   1.90985
   A130       1.91213   0.00001  -0.00018   0.00008  -0.00010   1.91203
   A131       1.92226   0.00010   0.00331  -0.00037   0.00294   1.92520
   A132       1.90488   0.00005  -0.00066   0.00028  -0.00039   1.90450
   A133       1.90174   0.00009   0.00094   0.00040   0.00134   1.90308
   A134       1.90631  -0.00011  -0.00033  -0.00078  -0.00111   1.90520
   A135       1.97940  -0.00006  -0.00010   0.00030   0.00020   1.97960
   A136       1.87399  -0.00002  -0.00063   0.00002  -0.00062   1.87337
   A137       1.89643   0.00006  -0.00014   0.00060   0.00046   1.89689
   A138       1.90310   0.00004   0.00023  -0.00054  -0.00031   1.90279
   A139       1.81577   0.00009  -0.00010   0.00389   0.00350   1.81927
   A140       1.59028  -0.00010   0.00360   0.00181   0.00509   1.59537
   A141       1.70655  -0.00003   0.00347   0.00307   0.00684   1.71339
   A142       3.04920   0.00007   0.00112   0.00198   0.00357   3.05277
   A143       1.74468  -0.00011  -0.00363   0.00559   0.00237   1.74705
   A144       1.63480  -0.00022  -0.00224  -0.00158  -0.00370   1.63110
   A145       1.59234  -0.00014  -0.00173  -0.00245  -0.00406   1.58828
   A146       1.36682  -0.00013   0.00295  -0.00619  -0.00382   1.36299
   A147       1.46551   0.00017  -0.00035  -0.00054  -0.00115   1.46436
   A148       1.51356   0.00009  -0.00022   0.00163   0.00163   1.51519
   A149       1.51594  -0.00002  -0.00689  -0.00398  -0.01057   1.50537
   A150       1.47630   0.00033   0.00096  -0.00101   0.00026   1.47656
   A151       1.35875   0.00013   0.00053  -0.00323  -0.00221   1.35654
   A152       3.12401   0.00019  -0.00243   0.00235  -0.00020   3.12381
   A153       3.56044  -0.00002  -0.00373   0.00948   0.00588   3.56632
   A154       3.29683  -0.00013   0.00707   0.00489   0.01193   3.30876
   A155       3.30180   0.00024   0.00576  -0.00443   0.00145   3.30325
   A156       3.12542   0.00018   0.00065  -0.00100  -0.00020   3.12522
   A157       3.26905  -0.00039  -0.00211  -0.00219  -0.00430   3.26475
    D1        3.12944  -0.00002  -0.00239   0.00011  -0.00228   3.12716
    D2        1.02521   0.00001  -0.00103   0.00015  -0.00090   1.02432
    D3       -1.00097   0.00001  -0.00110  -0.00012  -0.00120  -1.00217
    D4        1.03984  -0.00002  -0.00258   0.00019  -0.00243   1.03741
    D5       -1.06439   0.00001  -0.00123   0.00024  -0.00104  -1.06543
    D6       -3.09058   0.00001  -0.00129  -0.00003  -0.00135  -3.09192
    D7       -1.06464  -0.00003  -0.00238   0.00004  -0.00229  -1.06693
    D8        3.11432   0.00001  -0.00102   0.00009  -0.00091   3.11341
    D9        1.08813   0.00001  -0.00109  -0.00018  -0.00121   1.08692
   D10       -1.90424   0.00007  -0.00342   0.00241  -0.00103  -1.90527
   D11        1.21196  -0.00006  -0.00587   0.00014  -0.00572   1.20624
   D12        0.21210   0.00006  -0.00476   0.00251  -0.00226   0.20984
   D13       -2.95488  -0.00007  -0.00721   0.00023  -0.00695  -2.96183
   D14        2.23280   0.00006  -0.00499   0.00276  -0.00226   2.23054
   D15       -0.93419  -0.00007  -0.00743   0.00048  -0.00694  -0.94113
   D16        3.11440   0.00010  -0.00105  -0.00039  -0.00133   3.11308
   D17       -0.02394  -0.00001   0.00137  -0.00314  -0.00176  -0.02570
   D18       -0.00515   0.00021   0.00107   0.00159   0.00274  -0.00241
   D19        3.13969   0.00010   0.00349  -0.00116   0.00230  -3.14119
   D20       -3.11670  -0.00023  -0.00107  -0.00105  -0.00220  -3.11890
   D21        0.02502  -0.00001  -0.00125   0.00117  -0.00012   0.02490
   D22        0.00541  -0.00034  -0.00296  -0.00280  -0.00581  -0.00040
   D23       -3.13605  -0.00011  -0.00313  -0.00058  -0.00373  -3.13978
   D24        0.00298   0.00000   0.00125   0.00022   0.00140   0.00437
   D25       -3.10478   0.00002   0.00146   0.00345   0.00478  -3.10000
   D26        3.14157   0.00010  -0.00099   0.00277   0.00180  -3.13982
   D27        0.03381   0.00012  -0.00078   0.00600   0.00519   0.03899
   D28       -0.00382   0.00036   0.00393   0.00311   0.00704   0.00322
   D29       -3.14130   0.00018  -0.00005   0.00202   0.00202  -3.13928
   D30        3.13764   0.00013   0.00410   0.00088   0.00494  -3.14060
   D31        0.00016  -0.00004   0.00013  -0.00021  -0.00008   0.00008
   D32        0.00055  -0.00022  -0.00316  -0.00204  -0.00515  -0.00460
   D33        3.10803  -0.00021  -0.00324  -0.00523  -0.00839   3.09964
   D34        3.13792  -0.00004   0.00093  -0.00092   0.00000   3.13792
   D35       -0.03779  -0.00003   0.00084  -0.00411  -0.00323  -0.04102
   D36        1.75204   0.00007   0.00141  -0.00486  -0.00336   1.74868
   D37       -2.88948  -0.00018   0.00009  -0.00589  -0.00574  -2.89522
   D38        0.12465   0.00021   0.00221  -0.00369  -0.00144   0.12321
   D39       -2.51045   0.00006   0.03477  -0.02212   0.01284  -2.49761
   D40       -1.37338  -0.00011   0.00076  -0.00386  -0.00316  -1.37654
   D41       -1.34883   0.00007   0.00159  -0.00102   0.00060  -1.34823
   D42        0.29284  -0.00017   0.00027  -0.00205  -0.00178   0.29106
   D43       -2.97621   0.00022   0.00239   0.00015   0.00252  -2.97370
   D44        0.67187   0.00006   0.03495  -0.01828   0.01680   0.68867
   D45        1.80894  -0.00011   0.00094  -0.00002   0.00080   1.80974
   D46        1.09144   0.00000  -0.00317   0.00042  -0.00279   1.08866
   D47       -3.07705   0.00000  -0.00318   0.00071  -0.00249  -3.07953
   D48       -1.02696   0.00000  -0.00285   0.00055  -0.00235  -1.02931
   D49       -1.01021  -0.00001  -0.00376   0.00046  -0.00327  -1.01348
   D50        1.10449  -0.00001  -0.00377   0.00075  -0.00297   1.10152
   D51       -3.12861  -0.00001  -0.00344   0.00059  -0.00283  -3.13144
   D52       -3.09980   0.00000  -0.00349   0.00044  -0.00304  -3.10284
   D53       -0.98510   0.00000  -0.00349   0.00074  -0.00274  -0.98784
   D54        1.06499   0.00000  -0.00316   0.00058  -0.00260   1.06238
   D55       -1.06783  -0.00003  -0.00481   0.00333  -0.00149  -1.06932
   D56        1.05448  -0.00002  -0.00440   0.00335  -0.00104   1.05344
   D57        3.13876  -0.00003  -0.00524   0.00338  -0.00187   3.13689
   D58        3.08869   0.00001  -0.00488   0.00310  -0.00181   3.08688
   D59       -1.07219   0.00001  -0.00447   0.00311  -0.00136  -1.07355
   D60        1.01209   0.00000  -0.00531   0.00314  -0.00218   1.00990
   D61        1.06178  -0.00004  -0.00520   0.00308  -0.00212   1.05966
   D62       -3.09910  -0.00003  -0.00479   0.00310  -0.00167  -3.10077
   D63       -1.01482  -0.00004  -0.00563   0.00313  -0.00250  -1.01732
   D64       -1.05780   0.00009   0.01283   0.00262   0.01549  -1.04231
   D65        2.04565  -0.00004   0.00949   0.00450   0.01405   2.05970
   D66        3.08761   0.00006   0.01190   0.00245   0.01435   3.10196
   D67       -0.09212  -0.00007   0.00856   0.00433   0.01291  -0.07922
   D68        1.02552   0.00019   0.01339   0.00278   0.01618   1.04171
   D69       -2.15421   0.00006   0.01005   0.00466   0.01474  -2.13947
   D70       -3.01515   0.00008   0.00247   0.00137   0.00387  -3.01128
   D71        0.08861  -0.00004  -0.00086   0.00324   0.00243   0.09104
   D72       -0.03190  -0.00004  -0.00069  -0.00117  -0.00177  -0.03367
   D73        2.32800  -0.00011  -0.00553  -0.00178  -0.00736   2.32064
   D74       -1.05539  -0.00001   0.00161   0.00060   0.00218  -1.05320
   D75        1.07594   0.00000   0.00185  -0.00009   0.00175   1.07769
   D76        3.09832   0.00002   0.00186   0.00003   0.00188   3.10020
   D77       -3.13583  -0.00001   0.00124   0.00063   0.00188  -3.13395
   D78       -1.00450  -0.00001   0.00149  -0.00007   0.00145  -1.00305
   D79        1.01787   0.00001   0.00149   0.00006   0.00158   1.01946
   D80        1.05265   0.00000   0.00131   0.00057   0.00185   1.05450
   D81       -3.09921   0.00000   0.00155  -0.00013   0.00142  -3.09779
   D82       -1.07683   0.00002   0.00156   0.00000   0.00156  -1.07528
   D83        0.46496   0.00000   0.00791   0.00301   0.01096   0.47592
   D84       -2.70464   0.00005   0.00790   0.00237   0.01032  -2.69431
   D85       -1.66294  -0.00001   0.00747   0.00383   0.01130  -1.65164
   D86        1.45065   0.00004   0.00746   0.00319   0.01067   1.46132
   D87        2.59325  -0.00004   0.00778   0.00370   0.01149   2.60473
   D88       -0.57635   0.00002   0.00778   0.00306   0.01085  -0.56549
   D89        3.12084   0.00013   0.00037  -0.00146  -0.00107   3.11976
   D90        0.00136   0.00003   0.00120  -0.00014   0.00106   0.00242
   D91        0.00361   0.00008   0.00038  -0.00091  -0.00052   0.00309
   D92       -3.11586  -0.00002   0.00121   0.00040   0.00162  -3.11425
   D93       -3.12440  -0.00001   0.00132   0.00099   0.00229  -3.12211
   D94        0.00533  -0.00004   0.00063   0.00025   0.00088   0.00621
   D95       -0.00411   0.00003   0.00133   0.00049   0.00180  -0.00232
   D96        3.12562   0.00000   0.00064  -0.00025   0.00039   3.12601
   D97       -0.00183  -0.00016  -0.00197   0.00102  -0.00096  -0.00279
   D98       -3.09954  -0.00017  -0.00859   0.00051  -0.00808  -3.10762
   D99        3.11962  -0.00007  -0.00272  -0.00018  -0.00289   3.11672
   D100       0.02191  -0.00008  -0.00934  -0.00069  -0.01002   0.01189
   D101       0.00315  -0.00013  -0.00263   0.00013  -0.00248   0.00067
   D102      -3.12387  -0.00004  -0.00210  -0.00196  -0.00405  -3.12791
   D103      -3.12658  -0.00010  -0.00193   0.00087  -0.00107  -3.12765
   D104       0.02959   0.00000  -0.00141  -0.00122  -0.00263   0.02696
   D105      -0.00082   0.00017   0.00279  -0.00070   0.00209   0.00127
   D106       3.09720   0.00019   0.00932  -0.00019   0.00916   3.10636
   D107       3.12653   0.00008   0.00227   0.00134   0.00361   3.13014
   D108      -0.05864   0.00010   0.00880   0.00185   0.01067  -0.04797
   D109      -0.07220   0.00009  -0.00240   0.00167  -0.00102  -0.07322
   D110      -1.67915   0.00025  -0.00556  -0.00009  -0.00559  -1.68474
   D111       1.64403   0.00003   0.00078   0.00445   0.00520   1.64922
   D112      -3.12886   0.00003  -0.00590   0.00068  -0.00488  -3.13374
   D113       3.12121   0.00008  -0.01021   0.00107  -0.00945   3.11176
   D114       1.51426   0.00023  -0.01338  -0.00070  -0.01402   1.50024
   D115      -1.44575   0.00001  -0.00703   0.00384  -0.00323  -1.44898
   D116       0.06455   0.00002  -0.01371   0.00007  -0.01331   0.05125
   D117      -1.06377   0.00001   0.00076   0.00004   0.00082  -1.06295
   D118       3.09156   0.00001   0.00072  -0.00012   0.00062   3.09218
   D119       1.06538  -0.00001   0.00081  -0.00042   0.00042   1.06580
   D120       1.04694   0.00000   0.00075   0.00007   0.00081   1.04774
   D121      -1.08092   0.00000   0.00071  -0.00009   0.00060  -1.08032
   D122      -3.10711  -0.00001   0.00080  -0.00038   0.00041  -3.10670
   D123       3.13724   0.00001   0.00067   0.00003   0.00071   3.13795
   D124       1.00939   0.00001   0.00064  -0.00012   0.00050   1.00989
   D125      -1.01680  -0.00001   0.00072  -0.00042   0.00031  -1.01649
   D126       0.19967  -0.00009  -0.00375  -0.00777  -0.01152   0.18815
   D127      -2.94209  -0.00008  -0.00379  -0.00752  -0.01131  -2.95340
   D128       2.32325  -0.00006  -0.00359  -0.00757  -0.01116   2.31210
   D129      -0.81851  -0.00004  -0.00363  -0.00733  -0.01095  -0.82946
   D130      -1.92296  -0.00003  -0.00371  -0.00736  -0.01108  -1.93404
   D131       1.21846  -0.00002  -0.00375  -0.00711  -0.01087   1.20759
   D132      -3.13525  -0.00008   0.00036  -0.00147  -0.00112  -3.13637
   D133       0.00764   0.00004   0.00384  -0.00010   0.00373   0.01137
   D134       0.00649  -0.00009   0.00039  -0.00168  -0.00130   0.00519
   D135      -3.13381   0.00003   0.00388  -0.00031   0.00355  -3.13026
   D136       3.13571   0.00002  -0.00078   0.00100   0.00023   3.13594
   D137       0.00212  -0.00001  -0.00091   0.00000  -0.00091   0.00121
   D138      -0.00601   0.00003  -0.00081   0.00119   0.00039  -0.00562
   D139      -3.13960   0.00000  -0.00094   0.00020  -0.00075  -3.14035
   D140      -0.00465   0.00012   0.00018   0.00159   0.00177  -0.00288
   D141       3.01588   0.00014  -0.00068   0.00447   0.00373   3.01960
   D142       3.13576   0.00001  -0.00301   0.00033  -0.00266   3.13310
   D143      -0.12690   0.00003  -0.00386   0.00322  -0.00070  -0.12760
   D144       0.00337   0.00004   0.00096  -0.00025   0.00070   0.00408
   D145      -3.12632  -0.00005   0.00224  -0.00132   0.00089  -3.12542
   D146       3.13698   0.00008   0.00109   0.00074   0.00184   3.13882
   D147       0.00729  -0.00001   0.00237  -0.00033   0.00203   0.00932
   D148       0.00073  -0.00010  -0.00070  -0.00080  -0.00150  -0.00077
   D149      -3.01787  -0.00025  -0.00006  -0.00398  -0.00412  -3.02198
   D150       3.13057  -0.00001  -0.00196   0.00026  -0.00168   3.12888
   D151       0.11197  -0.00016  -0.00133  -0.00292  -0.00431   0.10767
   D152      -1.42465  -0.00001   0.00613   0.00455   0.01112  -1.41352
   D153       0.39297   0.00007   0.00624   0.00852   0.01485   0.40781
   D154       1.75128  -0.00002   0.00942   0.00242   0.01134   1.76262
   D155       3.11467   0.00010   0.00999  -0.00096   0.00899   3.12367
   D156       1.57249   0.00008   0.00523   0.00813   0.01380   1.58629
   D157      -2.89308   0.00016   0.00533   0.01210   0.01752  -2.87556
   D158      -1.53477   0.00007   0.00852   0.00600   0.01401  -1.52075
   D159      -0.17138   0.00019   0.00909   0.00262   0.01167  -0.15971
   D160       1.94348  -0.00019  -0.00806   0.00001  -0.00845   1.93502
   D161       0.12229  -0.00026  -0.00798  -0.00373  -0.01177   0.11052
   D162      -1.24295  -0.00014  -0.01074   0.00245  -0.00786  -1.25081
   D163      -2.60574  -0.00026  -0.01195   0.00532  -0.00651  -2.61225
   D164      -0.40682  -0.00019  -0.00552   0.00356  -0.00233  -0.40915
   D165      -2.22800  -0.00026  -0.00544  -0.00018  -0.00565  -2.23366
   D166       2.68993  -0.00014  -0.00819   0.00600  -0.00174   2.68819
   D167       1.32715  -0.00026  -0.00941   0.00887  -0.00039   1.32676
   D168       0.93441   0.00010  -0.00095   0.00081   0.00010   0.93451
   D169      -2.21758   0.00006  -0.00165  -0.00293  -0.00433  -2.22190
   D170       0.03223  -0.00007  -0.00862   0.00241  -0.00603   0.02620
   D171      -3.08747  -0.00029  -0.01734  -0.00816  -0.02536  -3.11283
   D172      -3.09952  -0.00004  -0.00795   0.00594  -0.00184  -3.10136
   D173       0.06396  -0.00025  -0.01667  -0.00462  -0.02117   0.04279
   D174      -1.01379   0.00002  -0.00444   0.00938   0.00493  -1.00887
   D175       1.02842  -0.00001  -0.00485   0.00918   0.00432   1.03274
   D176      -3.12837  -0.00008  -0.00486   0.00813   0.00325  -3.12511
   D177       2.11795  -0.00001  -0.00509   0.00583   0.00075   2.11870
   D178      -2.12303  -0.00004  -0.00550   0.00564   0.00014  -2.12289
   D179       0.00337  -0.00011  -0.00551   0.00458  -0.00092   0.00245
   D180       0.89717   0.00002  -0.03019   0.01205  -0.01818   0.87899
   D181       2.93679   0.00001   0.00226  -0.00501  -0.00256   2.93423
   D182       1.27834   0.00025   0.00459  -0.00427   0.00052   1.27886
   D183      -1.74220  -0.00013   0.00211  -0.00630  -0.00423  -1.74643
   D184      -0.25636   0.00021   0.00466  -0.00638  -0.00162  -0.25798
   D185      -1.63012  -0.00021   0.00351  -0.01422  -0.01064  -1.64076
   D186       0.39657  -0.00015   0.00541  -0.01363  -0.00817   0.38841
   D187       2.46504   0.00001   0.00475  -0.01333  -0.00856   2.45648
   D188       1.48965   0.00000   0.01221  -0.00368   0.00863   1.49828
   D189      -2.76685   0.00006   0.01410  -0.00310   0.01111  -2.75574
   D190      -0.69838   0.00022   0.01344  -0.00280   0.01071  -0.68767
   D191       0.73333  -0.00012   0.00484  -0.00157   0.00337   0.73670
   D192      -2.45853   0.00004   0.00176   0.00395   0.00578  -2.45275
   D193      -1.32980  -0.00016  -0.00070  -0.00106  -0.00169  -1.33149
   D194       1.76152   0.00001  -0.00378   0.00447   0.00073   1.76225
   D195       2.90381  -0.00019   0.00478  -0.00129   0.00355   2.90737
   D196      -0.28805  -0.00002   0.00170   0.00424   0.00597  -0.28208
   D197       1.20157  -0.00010  -0.00603   0.00984   0.00388   1.20545
   D198      -1.88642  -0.00028  -0.00273   0.00394   0.00132  -1.88510
   D199       0.01333  -0.00019   0.01142  -0.00474   0.00670   0.02003
   D200      -2.94146  -0.00029   0.00440  -0.00648  -0.00206  -2.94351
   D201       3.10350   0.00000   0.00831   0.00095   0.00924   3.11273
   D202       0.14871  -0.00010   0.00128  -0.00079   0.00048   0.14919
   D203       2.01238  -0.00003  -0.00314   0.00065  -0.00198   2.01040
   D204      -2.69026  -0.00011   0.00064   0.00247   0.00336  -2.68691
   D205       0.31991  -0.00006  -0.00692  -0.00190  -0.00881   0.31110
   D206      -1.21495   0.00005   0.00031   0.00169   0.00191  -1.21304
   D207      -2.35248   0.00012   0.01659  -0.00048   0.01610  -2.33637
   D208      -0.26174   0.00006   0.01622  -0.00060   0.01562  -0.24612
   D209       1.81544   0.00008   0.01326   0.00012   0.01338   1.82883
   D210       0.97412   0.00001   0.00961  -0.00223   0.00737   0.98150
   D211       3.06486  -0.00005   0.00924  -0.00235   0.00689   3.07175
   D212      -1.14114  -0.00003   0.00628  -0.00163   0.00465  -1.13649
         Item               Value     Threshold  Converged?
 Maximum Force            0.000798     0.000450     NO 
 RMS     Force            0.000147     0.000300     YES
 Maximum Displacement     0.069223     0.001800     NO 
 RMS     Displacement     0.012468     0.001200     NO 
 Predicted change in Energy=-7.490741D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.461183    3.193119   -2.548034
      2          6           0        3.886477    1.849528   -3.070647
      3          6           0        2.514771    1.536414   -2.540050
      4          6           0        2.062098    0.589771   -1.631919
      5          7           0        1.369500    2.261016   -2.906730
      6          6           0        0.289348    1.744402   -2.228399
      7          7           0        0.676832    0.730222   -1.442623
      8          6           0        5.399713    0.904894    0.544795
      9          6           0        5.926285   -0.196670    1.489646
     10          6           0        5.324962   -1.596618    1.194633
     11          6           0        3.815517   -1.587740    1.372509
     12          8           0        3.260386   -1.295637    2.465796
     13          8           0        3.099424   -1.870660    0.255565
     14          6           0        0.093136    4.975701    2.818764
     15          6           0       -0.277760    3.809098    3.760912
     16          6           0       -0.628616    2.542492    3.024372
     17          6           0       -0.251799    2.040828    1.787100
     18          7           0       -1.467881    1.556537    3.568658
     19          6           0       -1.579942    0.516192    2.678770
     20          7           0       -0.850768    0.787965    1.588383
     21          6           0       -4.489308    3.997955   -1.008259
     22          6           0       -4.892813    2.751504   -1.826220
     23          6           0       -3.927062    1.614389   -1.632520
     24          6           0       -2.894194    1.439906   -0.726668
     25          7           0       -3.921622    0.444680   -2.411789
     26          6           0       -2.910078   -0.377773   -1.973131
     27          7           0       -2.274304    0.205030   -0.951791
     28          1           0        5.465325    3.361325   -2.954843
     29          1           0        4.531823    3.185370   -1.454578
     30          1           0        3.835067    4.045750   -2.843731
     31          1           0        4.555858    1.033468   -2.777912
     32          1           0        3.872539    1.861064   -4.170685
     33          1           0        2.633027   -0.164333   -1.113137
     34          1           0        1.345258    3.031900   -3.561746
     35          1           0       -0.716323    2.118378   -2.329275
     36          1           0        4.315794    1.037330    0.655824
     37          1           0        5.609584    0.654659   -0.504815
     38          1           0        5.881726    1.866188    0.766103
     39          1           0        7.019645   -0.264120    1.404190
     40          1           0        5.696923    0.068854    2.529488
     41          1           0        5.567277   -1.918686    0.176475
     42          1           0        5.749698   -2.322091    1.900977
     43          1           0        0.964505    4.724947    2.201228
     44          1           0        0.346714    5.868329    3.401639
     45          1           0       -0.740713    5.227177    2.152060
     46          1           0        0.563314    3.615421    4.442724
     47          1           0       -1.126090    4.109596    4.393247
     48          1           0        0.407612    2.471601    1.052266
     49          1           0       -1.910012    1.600430    4.478251
     50          1           0       -2.167276   -0.378986    2.813894
     51          1           0       -4.474796    3.779686    0.066457
     52          1           0       -3.496664    4.361082   -1.301250
     53          1           0       -5.208288    4.807925   -1.172980
     54          1           0       -4.947078    3.016571   -2.892701
     55          1           0       -5.905248    2.437044   -1.532172
     56          1           0       -2.564564    2.098957    0.056671
     57          1           0       -4.554063    0.241761   -3.175840
     58          1           0       -2.654194   -1.337976   -2.388605
     59          8           0        0.790480   -1.417449    0.847833
     60          1           0        0.925148   -1.161923    1.785324
     61          1           0        1.994529   -1.704515    0.456268
     62          6           0       -3.143855   -3.089245    1.142416
     63          8           0       -2.604073   -2.103465    1.713585
     64          7           0       -2.400307   -4.062534    0.515148
     65          6           0       -0.940495   -4.047420    0.489545
     66          6           0       -0.347281   -3.381863   -0.758768
     67          8           0       -0.844236   -2.299855   -1.222822
     68          7           0        0.746670   -3.970713   -1.288105
     69          1           0       -0.582221   -3.436981    1.327934
     70          1           0       -0.560688   -5.068856    0.612570
     71          1           0       -2.884712   -4.820287    0.049646
     72          1           0        1.097350   -4.815483   -0.848369
     73          6           0        1.590822   -3.352948   -2.327679
     74          1           0        1.805932   -4.080406   -3.117538
     75          1           0        1.050179   -2.504143   -2.750233
     76          1           0        2.523091   -2.995656   -1.875481
     77          6           0       -4.651973   -3.279378    1.124314
     78          1           0       -5.019855   -3.317491    2.155802
     79          1           0       -5.117959   -2.412318    0.643353
     80          1           0       -4.969807   -4.189465    0.604638
     81         29           0       -0.603271   -0.451007   -0.050751
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0951662      0.0742176      0.0632447
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5163.2778744773 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34033 LenP2D=  123465.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.000881    0.000874    0.001743 Ang=  -0.25 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5010
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47878337     A.U. after   15 cycles
            NFock= 15  Conv=0.41D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34033 LenP2D=  123465.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000011292    0.000066186    0.000024345
      3        6           0.000080815   -0.000120480   -0.000196287
      4        6          -0.000127038   -0.000199613    0.000225198
      5        7          -0.000059932    0.000049463    0.000092332
      6        6           0.000102452   -0.000155375    0.000300483
      7        7          -0.000361529    0.000438968   -0.000499854
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000002398    0.000198463    0.000191590
     10        6          -0.000182701   -0.000274012   -0.000085537
     11        6           0.000056611   -0.000018639    0.000449289
     12        8           0.000023330   -0.000075887   -0.000271404
     13        8           0.000718766   -0.000219430    0.000150484
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000035071   -0.000002303   -0.000077038
     16        6           0.000007751    0.000057855    0.000029319
     17        6           0.000209539   -0.000008783    0.000304679
     18        7          -0.000019078   -0.000043327   -0.000032377
     19        6           0.000077351    0.000353655    0.000031781
     20        7          -0.000013627   -0.000036215   -0.000275865
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000033407    0.000018446   -0.000015897
     23        6           0.000070274   -0.000042251    0.000172483
     24        6           0.000070793    0.000128344   -0.000245588
     25        7          -0.000047520    0.000201293    0.000060548
     26        6           0.000142686    0.000155139    0.000040458
     27        7          -0.000651291   -0.001045309   -0.000063861
     28        1          -0.000024304    0.000025044   -0.000039233
     29        1           0.000003944    0.000011802   -0.000051819
     30        1          -0.000005067    0.000029517   -0.000010604
     31        1          -0.000004249    0.000056830   -0.000011384
     32        1          -0.000019478   -0.000028818    0.000025003
     33        1           0.000035741    0.000133725   -0.000048275
     34        1           0.000009179    0.000021531   -0.000010173
     35        1           0.000011278    0.000058723   -0.000103880
     36        1          -0.000002510   -0.000022882    0.000007100
     37        1          -0.000007121    0.000001147    0.000026397
     38        1           0.000003737   -0.000057751   -0.000008372
     39        1           0.000002251   -0.000043285    0.000020746
     40        1          -0.000017831   -0.000026085   -0.000039829
     41        1          -0.000001911    0.000021360   -0.000018426
     42        1           0.000027123    0.000118442   -0.000117065
     43        1           0.000024634    0.000001646    0.000039708
     44        1           0.000007951    0.000022552    0.000016484
     45        1           0.000008714    0.000008655    0.000011582
     46        1           0.000008407   -0.000003114    0.000027014
     47        1           0.000013357   -0.000033683   -0.000004848
     48        1          -0.000029455   -0.000045090    0.000023958
     49        1           0.000001158    0.000019940    0.000001019
     50        1          -0.000054797   -0.000068109    0.000127843
     51        1           0.000010317    0.000022896   -0.000005236
     52        1           0.000004177   -0.000023776    0.000008961
     53        1          -0.000010855   -0.000027417   -0.000003876
     54        1          -0.000024681   -0.000000293    0.000039481
     55        1           0.000043711   -0.000002367   -0.000026846
     56        1          -0.000004908   -0.000087377   -0.000068291
     57        1           0.000009607   -0.000012294    0.000011283
     58        1          -0.000058554    0.000026550    0.000009624
     59        8           0.000063272   -0.000250587    0.000783950
     60        1          -0.000270974   -0.000324721   -0.000199365
     61        1          -0.000882160    0.000647041   -0.000607037
     62        6          -0.000354694    0.000960286    0.000256924
     63        8           0.000207290   -0.000218984    0.000420256
     64        7           0.000535766   -0.000485641   -0.000614142
     65        6          -0.000731048    0.000331641    0.001174383
     66        6           0.000048722    0.000182488    0.000024550
     67        8           0.000125319   -0.000122880   -0.000952004
     68        7           0.000231700   -0.000207097   -0.000096767
     69        1           0.000482196    0.000148999   -0.000253138
     70        1           0.000156507   -0.000026017   -0.000087031
     71        1          -0.000013704    0.000008514    0.000053076
     72        1          -0.000183296   -0.000114547    0.000156911
     73        6           0.000096853   -0.000041687    0.000206236
     74        1          -0.000039317    0.000039849   -0.000009381
     75        1           0.000031444   -0.000039051   -0.000068085
     76        1          -0.000024774    0.000081364   -0.000183301
     77        6           0.000101788    0.000107356   -0.000034135
     78        1          -0.000145028   -0.000003946   -0.000089663
     79        1           0.000021746   -0.000089553   -0.000024262
     80        1          -0.000032676   -0.000064807   -0.000098390
     81       29           0.000557191   -0.000005151    0.000213255
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001174383 RMS     0.000231302

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000734510 RMS     0.000127615
 Search for a local minimum.
 Step number  25 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23   24   25
 DE= -1.13D-04 DEPred=-7.49D-05 R= 1.51D+00
 TightC=F SS=  1.41D+00  RLast= 1.37D-01 DXNew= 3.4241D+00 4.1168D-01
 Trust test= 1.51D+00 RLast= 1.37D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00111   0.00211   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00230   0.00290   0.00360   0.00405   0.00447
     Eigenvalues ---    0.00543   0.00638   0.00740   0.00819   0.00832
     Eigenvalues ---    0.00855   0.01035   0.01294   0.01325   0.01398
     Eigenvalues ---    0.01403   0.01439   0.01519   0.01623   0.01742
     Eigenvalues ---    0.01774   0.01828   0.01834   0.01846   0.01936
     Eigenvalues ---    0.01955   0.01974   0.02024   0.02075   0.02195
     Eigenvalues ---    0.02207   0.02258   0.02271   0.02291   0.02378
     Eigenvalues ---    0.02440   0.02627   0.02757   0.03027   0.03212
     Eigenvalues ---    0.03380   0.03544   0.03777   0.03961   0.03999
     Eigenvalues ---    0.04120   0.04330   0.04542   0.04730   0.04841
     Eigenvalues ---    0.05167   0.05223   0.05378   0.05379   0.05387
     Eigenvalues ---    0.05393   0.05402   0.05417   0.05482   0.05513
     Eigenvalues ---    0.05519   0.05524   0.05536   0.05821   0.06124
     Eigenvalues ---    0.06681   0.06883   0.07357   0.07463   0.07496
     Eigenvalues ---    0.07710   0.07846   0.08349   0.08600   0.08733
     Eigenvalues ---    0.09123   0.09281   0.09446   0.09545   0.09656
     Eigenvalues ---    0.10599   0.10770   0.11875   0.12163   0.12565
     Eigenvalues ---    0.12746   0.12826   0.12949   0.13064   0.13306
     Eigenvalues ---    0.13458   0.13778   0.14212   0.15164   0.15853
     Eigenvalues ---    0.15937   0.15978   0.15982   0.15993   0.15998
     Eigenvalues ---    0.15999   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16001   0.16001   0.16002   0.16003   0.16005
     Eigenvalues ---    0.16013   0.16022   0.16030   0.16044   0.16061
     Eigenvalues ---    0.16074   0.16209   0.16318   0.16952   0.17092
     Eigenvalues ---    0.18040   0.18309   0.18972   0.21024   0.21426
     Eigenvalues ---    0.21680   0.21801   0.22246   0.22508   0.22685
     Eigenvalues ---    0.22797   0.22895   0.23059   0.23510   0.23688
     Eigenvalues ---    0.23811   0.24331   0.24774   0.25055   0.25092
     Eigenvalues ---    0.25483   0.25935   0.26530   0.27074   0.27490
     Eigenvalues ---    0.28068   0.28103   0.28211   0.28849   0.29774
     Eigenvalues ---    0.30148   0.30399   0.31385   0.31554   0.31747
     Eigenvalues ---    0.32137   0.33606   0.33656   0.33658   0.33664
     Eigenvalues ---    0.33673   0.33816   0.33838   0.33864   0.33897
     Eigenvalues ---    0.33913   0.33970   0.33981   0.33999   0.34032
     Eigenvalues ---    0.34048   0.34070   0.34086   0.34099   0.34136
     Eigenvalues ---    0.34167   0.34171   0.34178   0.34191   0.34221
     Eigenvalues ---    0.34230   0.34246   0.34276   0.34324   0.34640
     Eigenvalues ---    0.35189   0.35414   0.36084   0.36324   0.36334
     Eigenvalues ---    0.36383   0.36407   0.36455   0.37041   0.39274
     Eigenvalues ---    0.39540   0.40322   0.42431   0.42517   0.42876
     Eigenvalues ---    0.45176   0.45189   0.45413   0.45529   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45757   0.48338   0.48576
     Eigenvalues ---    0.49178   0.49684   0.51407   0.53437   0.54923
     Eigenvalues ---    0.54999   0.55197   0.55518   0.72053   0.78866
     Eigenvalues ---    0.796541000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-2.03404714D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.38103   -0.07635   -0.43199   -0.13928    0.26658
 Iteration  1 RMS(Cart)=  0.01317193 RMS(Int)=  0.00010970
 Iteration  2 RMS(Cart)=  0.00016475 RMS(Int)=  0.00003814
 New curvilinear step failed, DQL= 1.52D-06 SP=-1.52D-02.
 ITry= 1 IFail=1 DXMaxC= 7.13D-02 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01236886 RMS(Int)=  0.00009934
 Iteration  2 RMS(Cart)=  0.00014838 RMS(Int)=  0.00003796
 New curvilinear step failed, DQL= 1.49D-06 SP=-7.38D-03.
 ITry= 2 IFail=1 DXMaxC= 6.63D-02 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01160527 RMS(Int)=  0.00008987
 Iteration  2 RMS(Cart)=  0.00013376 RMS(Int)=  0.00003780
 Iteration  3 RMS(Cart)=  0.00000028 RMS(Int)=  0.00003780
 ITry= 3 IFail=0 DXMaxC= 6.13D-02 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599  -0.00002   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00015   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166  -0.00009   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299  -0.00003   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184  -0.00012   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00010   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00005   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00005   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00015   0.00000   0.00000   0.00000   6.01582
   X21        7.85811  -0.00001   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913  -0.00004   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220  -0.00005   0.00000   0.00000   0.00000  -0.89220
    R1        2.93282   0.00006  -0.00038   0.00024  -0.00025   2.93257
    R2        2.07189   0.00004  -0.00008   0.00009   0.00000   2.07189
    R3        2.07069  -0.00005   0.00015  -0.00011   0.00007   2.07077
    R4        2.07564  -0.00003   0.00018  -0.00011   0.00011   2.07575
    R5        2.84161   0.00000   0.00005  -0.00001   0.00004   2.84164
    R6        2.06985   0.00005  -0.00004   0.00003  -0.00002   2.06983
    R7        2.07905  -0.00002  -0.00005  -0.00002  -0.00007   2.07898
    R8        2.62240   0.00010  -0.00008   0.00012   0.00000   2.62240
    R9        2.65313  -0.00006  -0.00005  -0.00013  -0.00015   2.65298
   R10        2.65540   0.00002  -0.00045   0.00017  -0.00032   2.65508
   R11        2.03860   0.00007  -0.00003   0.00013   0.00007   2.03867
   R12        2.60052  -0.00001   0.00029  -0.00024   0.00010   2.60062
   R13        1.91217  -0.00001   0.00000  -0.00002  -0.00001   1.91216
   R14        2.53262  -0.00003  -0.00005   0.00001  -0.00005   2.53257
   R15        2.03653  -0.00002  -0.00001  -0.00004  -0.00005   2.03648
   R16        4.21340   0.00020  -0.00002  -0.00488  -0.00393   4.20947
   R17        2.91745   0.00001   0.00003  -0.00006   0.00002   2.91747
   R18        2.07418   0.00000  -0.00002   0.00002   0.00000   2.07419
   R19        2.07728  -0.00002   0.00001  -0.00004  -0.00001   2.07727
   R20        2.07474   0.00004  -0.00009   0.00008  -0.00006   2.07468
   R21        2.93272  -0.00012  -0.00047  -0.00036  -0.00072   2.93199
   R22        2.07637  -0.00001  -0.00002  -0.00001  -0.00002   2.07635
   R23        2.07387  -0.00004  -0.00002  -0.00006  -0.00007   2.07380
   R24        2.87222   0.00016   0.00019   0.00013   0.00030   2.87252
   R25        2.06931   0.00002   0.00009  -0.00001   0.00008   2.06939
   R26        2.07494   0.00002   0.00025   0.00005   0.00029   2.07523
   R27        2.38193  -0.00023  -0.00044  -0.00006  -0.00048   2.38145
   R28        2.56363   0.00008   0.00070   0.00013   0.00082   2.56444
   R29        2.14522  -0.00073  -0.00256  -0.00080  -0.00320   2.14202
   R30        2.91910   0.00006  -0.00001   0.00028   0.00016   2.91926
   R31        2.07312  -0.00004   0.00009  -0.00010   0.00002   2.07313
   R32        2.07081  -0.00001   0.00003  -0.00004   0.00002   2.07082
   R33        2.07271   0.00000   0.00003   0.00001   0.00005   2.07276
   R34        2.84709  -0.00003   0.00018   0.00015   0.00028   2.84737
   R35        2.07851   0.00001  -0.00006   0.00004  -0.00003   2.07849
   R36        2.07854   0.00002  -0.00003  -0.00004  -0.00006   2.07847
   R37        2.62155  -0.00021   0.00014  -0.00016   0.00002   2.62157
   R38        2.65419  -0.00001  -0.00015   0.00000  -0.00017   2.65402
   R39        2.65096  -0.00005  -0.00021   0.00010  -0.00012   2.65083
   R40        2.03562   0.00002  -0.00008   0.00006  -0.00004   2.03559
   R41        2.59573   0.00009   0.00050   0.00003   0.00050   2.59623
   R42        1.91298   0.00000   0.00000   0.00000   0.00000   1.91298
   R43        2.53146   0.00024  -0.00074   0.00042  -0.00041   2.53105
   R44        2.03930  -0.00008   0.00029   0.00003   0.00031   2.03961
   R45        3.91090  -0.00003   0.00185  -0.00187   0.00035   3.91124
   R46        2.91870   0.00001  -0.00009  -0.00016  -0.00019   2.91851
   R47        2.07256   0.00000   0.00001   0.00002   0.00003   2.07260
   R48        2.07272   0.00000   0.00005   0.00000   0.00004   2.07275
   R49        2.07019   0.00002  -0.00006   0.00005  -0.00003   2.07016
   R50        2.84291  -0.00002  -0.00007  -0.00016  -0.00018   2.84273
   R51        2.07920  -0.00004   0.00007  -0.00006   0.00002   2.07923
   R52        2.07902   0.00003  -0.00003   0.00004   0.00001   2.07903
   R53        2.61700  -0.00010   0.00002  -0.00011  -0.00006   2.61694
   R54        2.65606   0.00007  -0.00040   0.00019  -0.00024   2.65582
   R55        2.64552  -0.00009  -0.00017  -0.00016  -0.00029   2.64523
   R56        2.03233  -0.00001   0.00002   0.00003   0.00004   2.03238
   R57        2.59937  -0.00011  -0.00003  -0.00017  -0.00016   2.59920
   R58        1.91314   0.00000   0.00001   0.00000   0.00001   1.91315
   R59        2.52616   0.00001   0.00045  -0.00005   0.00040   2.52656
   R60        2.03537   0.00002  -0.00005   0.00003  -0.00002   2.03535
   R61        3.79577  -0.00006   0.00106  -0.00044   0.00071   3.79647
   R62        1.85378  -0.00010  -0.00064   0.00000  -0.00064   1.85314
   R63        2.45334   0.00046   0.00409   0.00116   0.00501   2.45836
   R64        3.62710   0.00023   0.00066   0.00110   0.00154   3.62863
   R65        2.38238   0.00050  -0.00123   0.00002  -0.00121   2.38117
   R66        2.60043  -0.00030   0.00163  -0.00016   0.00157   2.60200
   R67        2.87269  -0.00006   0.00086   0.00008   0.00092   2.87361
   R68        5.92986   0.00047   0.02770   0.06311   0.07817   6.00803
   R69        2.75922   0.00008  -0.00100  -0.00013  -0.00104   2.75818
   R70        1.91370  -0.00003   0.00005  -0.00008  -0.00002   1.91368
   R71        2.89884   0.00050   0.00006   0.00052   0.00048   2.89932
   R72        2.07345  -0.00047   0.00104  -0.00070   0.00047   2.07392
   R73        2.07243  -0.00006   0.00022   0.00002   0.00023   2.07266
   R74        2.41490   0.00025  -0.00047   0.00059  -0.00006   2.41484
   R75        2.55195  -0.00022  -0.00010  -0.00019  -0.00026   2.55169
   R76        4.16171   0.00040   0.00213  -0.00558  -0.00236   4.15935
   R77        1.91784  -0.00001  -0.00004   0.00000  -0.00004   1.91780
   R78        2.78691  -0.00002   0.00063  -0.00020   0.00047   2.78738
   R79        2.06953   0.00003  -0.00018   0.00013  -0.00008   2.06945
   R80        2.06259   0.00007   0.00000   0.00006   0.00005   2.06264
   R81        2.07118  -0.00007  -0.00012  -0.00008  -0.00018   2.07100
   R82        2.07075  -0.00013   0.00010  -0.00018  -0.00005   2.07070
   R83        2.07031   0.00009   0.00004   0.00014   0.00015   2.07047
   R84        2.06952  -0.00001  -0.00004   0.00001  -0.00004   2.06948
    A1        1.92519  -0.00005   0.00042  -0.00017   0.00031   1.92549
    A2        1.93241  -0.00001  -0.00002   0.00000  -0.00001   1.93240
    A3        1.95012  -0.00001   0.00039  -0.00010   0.00033   1.95045
    A4        1.88841   0.00003  -0.00009   0.00003  -0.00008   1.88833
    A5        1.87873   0.00003  -0.00046   0.00006  -0.00043   1.87830
    A6        1.88692   0.00002  -0.00028   0.00019  -0.00015   1.88677
    A7        1.98149   0.00002  -0.00044  -0.00020  -0.00058   1.98090
    A8        1.90573   0.00004  -0.00023   0.00036   0.00005   1.90578
    A9        1.90955  -0.00005   0.00078  -0.00034   0.00050   1.91005
   A10        1.88392  -0.00002  -0.00052   0.00028  -0.00030   1.88363
   A11        1.92137   0.00001   0.00053  -0.00004   0.00049   1.92186
   A12        1.85749   0.00000  -0.00014  -0.00003  -0.00016   1.85733
   A13        2.30571  -0.00003  -0.00057   0.00034  -0.00031   2.30540
   A14        2.14659   0.00003   0.00045  -0.00029   0.00024   2.14683
   A15        1.83060   0.00000   0.00008  -0.00004   0.00005   1.83064
   A16        1.91936  -0.00006   0.00007  -0.00020  -0.00008   1.91928
   A17        2.23816   0.00007   0.00065   0.00034   0.00092   2.23908
   A18        2.12566  -0.00002  -0.00072  -0.00014  -0.00083   2.12482
   A19        1.89420   0.00005  -0.00020   0.00028   0.00002   1.89422
   A20        2.19173  -0.00002   0.00006  -0.00011  -0.00003   2.19170
   A21        2.19725  -0.00003   0.00014  -0.00016   0.00001   2.19727
   A22        1.92426  -0.00003  -0.00004  -0.00019  -0.00019   1.92407
   A23        2.16042   0.00000   0.00000   0.00009   0.00008   2.16050
   A24        2.19850   0.00003   0.00004   0.00010   0.00012   2.19861
   A25        1.85634   0.00004   0.00009   0.00017   0.00022   1.85656
   A26        2.21073   0.00027   0.00225   0.00133   0.00326   2.21399
   A27        2.21545  -0.00032  -0.00246  -0.00165  -0.00376   2.21169
   A28        1.94015   0.00001  -0.00023  -0.00004  -0.00028   1.93987
   A29        1.93567  -0.00002   0.00011  -0.00005   0.00005   1.93572
   A30        1.93011   0.00006   0.00002   0.00010   0.00011   1.93021
   A31        1.88872   0.00001   0.00043   0.00008   0.00049   1.88921
   A32        1.88338  -0.00004  -0.00009  -0.00006  -0.00012   1.88326
   A33        1.88385  -0.00002  -0.00024  -0.00003  -0.00025   1.88360
   A34        1.97703  -0.00023  -0.00002  -0.00082  -0.00060   1.97642
   A35        1.91304   0.00003   0.00003  -0.00002  -0.00001   1.91303
   A36        1.91343   0.00007  -0.00032   0.00017  -0.00022   1.91321
   A37        1.89168   0.00010   0.00007   0.00036   0.00033   1.89201
   A38        1.89377   0.00009  -0.00006   0.00030   0.00016   1.89394
   A39        1.87184  -0.00004   0.00033   0.00006   0.00039   1.87222
   A40        1.93615  -0.00002   0.00071  -0.00020   0.00057   1.93672
   A41        1.93513   0.00003   0.00045   0.00031   0.00070   1.93583
   A42        1.90058   0.00007   0.00044   0.00030   0.00067   1.90125
   A43        1.90741   0.00001  -0.00045   0.00004  -0.00043   1.90698
   A44        1.88886  -0.00003  -0.00017  -0.00015  -0.00030   1.88857
   A45        1.89463  -0.00006  -0.00103  -0.00031  -0.00127   1.89336
   A46        2.14153   0.00016   0.00018   0.00005   0.00021   2.14173
   A47        2.01158  -0.00002  -0.00036  -0.00016  -0.00046   2.01112
   A48        2.12938  -0.00014   0.00015   0.00006   0.00018   2.12956
   A49        1.91524  -0.00009  -0.00040   0.00053  -0.00003   1.91521
   A50        1.94058  -0.00001   0.00010  -0.00016  -0.00001   1.94057
   A51        1.92445  -0.00004   0.00020  -0.00012   0.00011   1.92456
   A52        1.94051  -0.00001   0.00011  -0.00001   0.00011   1.94062
   A53        1.87738   0.00002   0.00005   0.00004   0.00006   1.87744
   A54        1.89029   0.00002  -0.00027   0.00016  -0.00016   1.89014
   A55        1.88860   0.00002  -0.00021   0.00011  -0.00013   1.88846
   A56        1.97431  -0.00011  -0.00003   0.00036   0.00025   1.97456
   A57        1.90441   0.00003   0.00004  -0.00020  -0.00011   1.90429
   A58        1.90657   0.00002   0.00021  -0.00007   0.00016   1.90673
   A59        1.91037   0.00004  -0.00006  -0.00010  -0.00014   1.91023
   A60        1.90829   0.00004  -0.00005   0.00002  -0.00003   1.90825
   A61        1.85617  -0.00002  -0.00011  -0.00004  -0.00015   1.85602
   A62        2.31417  -0.00027  -0.00001  -0.00040  -0.00031   2.31386
   A63        2.14106   0.00027  -0.00013   0.00061   0.00033   2.14139
   A64        1.82769   0.00000   0.00016  -0.00021   0.00000   1.82769
   A65        1.91063   0.00016  -0.00016   0.00017  -0.00004   1.91059
   A66        2.25245  -0.00013   0.00022  -0.00033  -0.00004   2.25241
   A67        2.11986  -0.00002  -0.00011   0.00018   0.00004   2.11990
   A68        1.90642   0.00001  -0.00035   0.00042  -0.00003   1.90640
   A69        2.18798   0.00001  -0.00014  -0.00001  -0.00014   2.18784
   A70        2.18870  -0.00002   0.00047  -0.00040   0.00015   2.18885
   A71        1.90632  -0.00006   0.00015  -0.00041  -0.00016   1.90616
   A72        2.20378  -0.00010  -0.00095  -0.00016  -0.00108   2.20269
   A73        2.17301   0.00016   0.00081   0.00055   0.00125   2.17425
   A74        1.87371  -0.00011   0.00021   0.00003   0.00023   1.87394
   A75        2.20906   0.00019  -0.00002   0.00041   0.00037   2.20942
   A76        2.19978  -0.00008  -0.00001  -0.00040  -0.00041   2.19937
   A77        1.94099  -0.00004   0.00000  -0.00012  -0.00010   1.94089
   A78        1.94136   0.00003   0.00000   0.00015   0.00012   1.94148
   A79        1.92366   0.00002  -0.00006   0.00010   0.00002   1.92368
   A80        1.89196   0.00001  -0.00003   0.00006   0.00002   1.89198
   A81        1.87881   0.00001   0.00008   0.00006   0.00013   1.87894
   A82        1.88495  -0.00003   0.00001  -0.00025  -0.00018   1.88477
   A83        1.95422  -0.00004  -0.00002  -0.00037  -0.00030   1.95392
   A84        1.90900   0.00004   0.00031   0.00007   0.00035   1.90935
   A85        1.90661  -0.00002  -0.00030   0.00009  -0.00022   1.90639
   A86        1.91618   0.00001   0.00008   0.00017   0.00021   1.91639
   A87        1.91803   0.00003  -0.00017   0.00004  -0.00015   1.91788
   A88        1.85724  -0.00001   0.00012   0.00002   0.00014   1.85737
   A89        2.28927  -0.00005   0.00003  -0.00026  -0.00017   2.28911
   A90        2.16535   0.00008  -0.00008   0.00024   0.00011   2.16546
   A91        1.82856  -0.00003   0.00005   0.00002   0.00006   1.82862
   A92        1.91367   0.00004   0.00013  -0.00010   0.00005   1.91373
   A93        2.24955  -0.00009  -0.00018  -0.00011  -0.00027   2.24929
   A94        2.11994   0.00005   0.00004   0.00020   0.00020   2.12014
   A95        1.90037   0.00000   0.00005  -0.00001   0.00005   1.90041
   A96        2.19299  -0.00002   0.00002  -0.00006  -0.00004   2.19295
   A97        2.18981   0.00002  -0.00006   0.00008   0.00000   2.18980
   A98        1.90998   0.00000  -0.00001  -0.00010  -0.00009   1.90990
   A99        2.19535   0.00006  -0.00005   0.00041   0.00028   2.19563
   A100       2.17778  -0.00006   0.00004  -0.00029  -0.00019   2.17759
   A101       1.87217   0.00000  -0.00023   0.00019  -0.00008   1.87210
   A102       2.19485   0.00049   0.00380   0.00118   0.00472   2.19958
   A103       2.20931  -0.00048  -0.00316  -0.00091  -0.00387   2.20543
   A104       1.79109   0.00004   0.00316   0.00019   0.00333   1.79442
   A105       1.99977  -0.00005  -0.00033  -0.00013  -0.00039   1.99938
   A106       2.26998  -0.00001  -0.00483  -0.00342  -0.00761   2.26237
   A107       2.12730   0.00023   0.00189  -0.00006   0.00188   2.12918
   A108       2.12700   0.00002  -0.00099   0.00039  -0.00070   2.12630
   A109       2.02880  -0.00025  -0.00090  -0.00030  -0.00115   2.02765
   A110       2.01533  -0.00032  -0.00682  -0.01110  -0.01578   1.99955
   A111       2.14230  -0.00026   0.00280  -0.00107   0.00192   2.14422
   A112       2.07180   0.00013  -0.00198   0.00060  -0.00164   2.07016
   A113       2.06908   0.00014  -0.00062   0.00048  -0.00038   2.06871
   A114       1.98820  -0.00050   0.00052  -0.00129  -0.00046   1.98774
   A115       1.89528  -0.00015   0.00327  -0.00141   0.00213   1.89741
   A116       1.91202   0.00012   0.00031   0.00044   0.00065   1.91267
   A117       1.82776   0.00045  -0.00005   0.00135   0.00100   1.82876
   A118       1.94063   0.00006  -0.00223  -0.00001  -0.00224   1.93839
   A119       1.89587   0.00005  -0.00181   0.00102  -0.00100   1.89487
   A120       2.10887   0.00034   0.00118   0.00086   0.00174   2.11061
   A121       2.02980   0.00008  -0.00075  -0.00003  -0.00071   2.02909
   A122       2.14347  -0.00041  -0.00038  -0.00087  -0.00101   2.14246
   A123       2.06577  -0.00054  -0.00076   0.00045  -0.00052   2.06525
   A124       2.06352  -0.00003   0.00054  -0.00015   0.00040   2.06392
   A125       2.16197   0.00008   0.00062  -0.00001   0.00060   2.16257
   A126       2.04465  -0.00005  -0.00014  -0.00006  -0.00021   2.04445
   A127       1.92046  -0.00008   0.00026  -0.00017   0.00013   1.92059
   A128       1.89139   0.00004  -0.00077   0.00017  -0.00064   1.89075
   A129       1.90985   0.00020  -0.00135   0.00051  -0.00095   1.90890
   A130       1.91203  -0.00002  -0.00010  -0.00013  -0.00020   1.91183
   A131       1.92520  -0.00013   0.00214  -0.00063   0.00163   1.92684
   A132       1.90450  -0.00001  -0.00023   0.00027  -0.00002   1.90448
   A133       1.90308  -0.00014   0.00072  -0.00038   0.00041   1.90350
   A134       1.90520   0.00000  -0.00062   0.00005  -0.00058   1.90462
   A135       1.97960  -0.00002  -0.00001   0.00013   0.00010   1.97970
   A136       1.87337   0.00006  -0.00041   0.00008  -0.00034   1.87303
   A137       1.89689   0.00012   0.00034   0.00047   0.00071   1.89760
   A138       1.90279  -0.00001  -0.00005  -0.00035  -0.00033   1.90246
   A139       1.81927   0.00012   0.00084   0.00382   0.00380   1.82307
   A140       1.59537  -0.00010   0.00184   0.00173   0.00312   1.59848
   A141       1.71339  -0.00025   0.00250   0.00221   0.00435   1.71773
   A142       3.05277   0.00011   0.00148   0.00182   0.00293   3.05570
   A143       1.74705  -0.00001  -0.00127   0.00402   0.00210   1.74915
   A144       1.63110  -0.00012  -0.00203  -0.00155  -0.00320   1.62790
   A145       1.58828  -0.00006  -0.00252  -0.00113  -0.00341   1.58487
   A146       1.36299  -0.00017   0.00025  -0.00506  -0.00398   1.35901
   A147       1.46436   0.00020   0.00038  -0.00020   0.00019   1.46455
   A148       1.51519  -0.00001   0.00097   0.00024   0.00125   1.51645
   A149       1.50537   0.00016  -0.00472  -0.00356  -0.00747   1.49789
   A150       1.47656   0.00031   0.00150  -0.00050   0.00124   1.47780
   A151       1.35654   0.00004   0.00005  -0.00286  -0.00209   1.35445
   A152       3.12381   0.00001  -0.00199  -0.00311  -0.00463   3.11918
   A153       3.56632   0.00011  -0.00043   0.00784   0.00590   3.57222
   A154       3.30876  -0.00035   0.00435   0.00394   0.00746   3.31622
   A155       3.30325   0.00017   0.00172   0.00421   0.00518   3.30843
   A156       3.12522   0.00017   0.00013   0.00038   0.00047   3.12569
   A157       3.26475  -0.00024  -0.00333  -0.00100  -0.00415   3.26061
    D1        3.12716   0.00001  -0.00162   0.00031  -0.00138   3.12578
    D2        1.02432   0.00000  -0.00051  -0.00017  -0.00065   1.02367
    D3       -1.00217   0.00000  -0.00065  -0.00015  -0.00077  -1.00294
    D4        1.03741   0.00001  -0.00177   0.00038  -0.00147   1.03594
    D5       -1.06543   0.00000  -0.00066  -0.00010  -0.00074  -1.06618
    D6       -3.09192   0.00001  -0.00080  -0.00007  -0.00086  -3.09278
    D7       -1.06693   0.00000  -0.00167   0.00021  -0.00150  -1.06843
    D8        3.11341  -0.00001  -0.00056  -0.00027  -0.00077   3.11263
    D9        1.08692  -0.00001  -0.00070  -0.00025  -0.00089   1.08603
   D10       -1.90527  -0.00003  -0.00260  -0.00104  -0.00344  -1.90871
   D11        1.20624  -0.00004  -0.00437  -0.00055  -0.00481   1.20143
   D12        0.20984   0.00001  -0.00354  -0.00052  -0.00395   0.20589
   D13       -2.96183   0.00001  -0.00531  -0.00003  -0.00533  -2.96716
   D14        2.23054   0.00001  -0.00371  -0.00042  -0.00405   2.22649
   D15       -0.94113   0.00000  -0.00548   0.00007  -0.00542  -0.94655
   D16        3.11308   0.00003  -0.00044  -0.00090  -0.00112   3.11195
   D17       -0.02570  -0.00004  -0.00081  -0.00181  -0.00225  -0.02795
   D18       -0.00241   0.00004   0.00110  -0.00132   0.00007  -0.00235
   D19       -3.14119  -0.00004   0.00073  -0.00223  -0.00106   3.14094
   D20       -3.11890  -0.00002  -0.00025   0.00217   0.00146  -3.11744
   D21        0.02490   0.00002  -0.00086   0.00116   0.00006   0.02497
   D22       -0.00040  -0.00002  -0.00162   0.00255   0.00040   0.00000
   D23       -3.13978   0.00001  -0.00224   0.00155  -0.00100  -3.14078
   D24        0.00437  -0.00004  -0.00016  -0.00041  -0.00052   0.00386
   D25       -3.10000   0.00002   0.00358   0.00385   0.00665  -3.09335
   D26       -3.13982   0.00003   0.00018   0.00043   0.00052  -3.13929
   D27        0.03899   0.00009   0.00393   0.00469   0.00769   0.04668
   D28        0.00322   0.00000   0.00161  -0.00296  -0.00075   0.00246
   D29       -3.13928   0.00006  -0.00017  -0.00006  -0.00020  -3.13949
   D30       -3.14060  -0.00003   0.00223  -0.00195   0.00065  -3.13995
   D31        0.00008   0.00002   0.00045   0.00094   0.00120   0.00129
   D32       -0.00460   0.00003  -0.00089   0.00206   0.00077  -0.00383
   D33        3.09964  -0.00002  -0.00454  -0.00213  -0.00618   3.09346
   D34        3.13792  -0.00003   0.00094  -0.00091   0.00020   3.13813
   D35       -0.04102  -0.00008  -0.00271  -0.00511  -0.00675  -0.04777
   D36        1.74868   0.00001  -0.00031  -0.00546  -0.00466   1.74402
   D37       -2.89522  -0.00013  -0.00185  -0.00646  -0.00699  -2.90222
   D38        0.12321   0.00011   0.00148  -0.00545  -0.00285   0.12036
   D39       -2.49761   0.00002   0.01923  -0.01063   0.01079  -2.48682
   D40       -1.37654  -0.00016  -0.00044  -0.00584  -0.00513  -1.38167
   D41       -1.34823   0.00007   0.00412  -0.00039   0.00379  -1.34444
   D42        0.29106  -0.00007   0.00257  -0.00139   0.00146   0.29251
   D43       -2.97370   0.00018   0.00590  -0.00039   0.00560  -2.96809
   D44        0.68867   0.00009   0.02366  -0.00557   0.01924   0.70791
   D45        1.80974  -0.00009   0.00399  -0.00078   0.00332   1.81306
   D46        1.08866   0.00000  -0.00175  -0.00019  -0.00192   1.08674
   D47       -3.07953   0.00000  -0.00165  -0.00030  -0.00190  -3.08143
   D48       -1.02931   0.00000  -0.00143  -0.00013  -0.00156  -1.03087
   D49       -1.01348   0.00000  -0.00220  -0.00024  -0.00238  -1.01586
   D50        1.10152   0.00000  -0.00211  -0.00035  -0.00236   1.09915
   D51       -3.13144   0.00000  -0.00189  -0.00018  -0.00203  -3.13347
   D52       -3.10284   0.00000  -0.00199  -0.00023  -0.00217  -3.10501
   D53       -0.98784   0.00000  -0.00190  -0.00034  -0.00216  -0.99000
   D54        1.06238   0.00000  -0.00167  -0.00018  -0.00182   1.06056
   D55       -1.06932  -0.00004  -0.00218  -0.00341  -0.00490  -1.07422
   D56        1.05344  -0.00002  -0.00196  -0.00330  -0.00458   1.04885
   D57        3.13689  -0.00003  -0.00267  -0.00330  -0.00530   3.13159
   D58        3.08688   0.00000  -0.00224  -0.00311  -0.00474   3.08214
   D59       -1.07355   0.00002  -0.00203  -0.00299  -0.00442  -1.07796
   D60        1.00990   0.00002  -0.00274  -0.00299  -0.00513   1.00477
   D61        1.05966  -0.00005  -0.00264  -0.00353  -0.00546   1.05420
   D62       -3.10077  -0.00003  -0.00242  -0.00341  -0.00514  -3.10591
   D63       -1.01732  -0.00003  -0.00313  -0.00341  -0.00586  -1.02317
   D64       -1.04231   0.00004   0.01245   0.00501   0.01648  -1.02583
   D65        2.05970   0.00006   0.01150   0.00379   0.01455   2.07425
   D66        3.10196   0.00001   0.01172   0.00473   0.01551   3.11747
   D67       -0.07922   0.00002   0.01077   0.00351   0.01358  -0.06563
   D68        1.04171   0.00009   0.01331   0.00516   0.01745   1.05915
   D69       -2.13947   0.00011   0.01235   0.00395   0.01552  -2.12395
   D70       -3.01128  -0.00010   0.00303  -0.00253   0.00106  -3.01022
   D71        0.09104  -0.00008   0.00209  -0.00374  -0.00086   0.09018
   D72       -0.03367   0.00005  -0.00027   0.00143   0.00092  -0.03276
   D73        2.32064  -0.00005  -0.00252  -0.00479  -0.00639   2.31425
   D74       -1.05320  -0.00001   0.00153  -0.00077   0.00091  -1.05230
   D75        1.07769  -0.00001   0.00146  -0.00080   0.00082   1.07851
   D76        3.10020   0.00000   0.00146  -0.00100   0.00066   3.10086
   D77       -3.13395   0.00000   0.00127  -0.00063   0.00076  -3.13318
   D78       -1.00305   0.00000   0.00120  -0.00066   0.00067  -1.00238
   D79        1.01946   0.00001   0.00121  -0.00086   0.00052   1.01998
   D80        1.05450   0.00000   0.00132  -0.00069   0.00078   1.05528
   D81       -3.09779   0.00000   0.00126  -0.00072   0.00069  -3.09710
   D82       -1.07528   0.00001   0.00126  -0.00091   0.00053  -1.07475
   D83        0.47592  -0.00003   0.00443   0.00097   0.00520   0.48112
   D84       -2.69431  -0.00001   0.00537   0.00058   0.00583  -2.68848
   D85       -1.65164  -0.00002   0.00444   0.00105   0.00528  -1.64636
   D86        1.46132   0.00000   0.00538   0.00065   0.00591   1.46723
   D87        2.60473  -0.00005   0.00464   0.00115   0.00556   2.61029
   D88       -0.56549  -0.00003   0.00559   0.00075   0.00619  -0.55931
   D89        3.11976   0.00008  -0.00092   0.00008  -0.00087   3.11890
   D90        0.00242   0.00001   0.00171  -0.00091   0.00098   0.00340
   D91        0.00309   0.00005  -0.00174   0.00042  -0.00142   0.00167
   D92       -3.11425  -0.00001   0.00089  -0.00057   0.00043  -3.11382
   D93       -3.12211  -0.00003   0.00176   0.00040   0.00209  -3.12002
   D94        0.00621  -0.00003   0.00019   0.00070   0.00076   0.00696
   D95       -0.00232  -0.00002   0.00248   0.00009   0.00256   0.00024
   D96        3.12601  -0.00002   0.00091   0.00039   0.00123   3.12723
   D97       -0.00279  -0.00007   0.00038  -0.00078  -0.00024  -0.00303
   D98       -3.10762  -0.00007  -0.00432  -0.00199  -0.00590  -3.11352
   D99        3.11672   0.00000  -0.00201   0.00011  -0.00192   3.11480
   D100       0.01189  -0.00001  -0.00671  -0.00110  -0.00758   0.00431
   D101       0.00067  -0.00002  -0.00236  -0.00058  -0.00283  -0.00216
   D102      -3.12791   0.00000  -0.00319   0.00063  -0.00269  -3.13060
   D103      -3.12765  -0.00002  -0.00079  -0.00089  -0.00149  -3.12914
   D104       0.02696  -0.00001  -0.00161   0.00033  -0.00135   0.02561
   D105       0.00127   0.00005   0.00122   0.00082   0.00187   0.00315
   D106       3.10636   0.00006   0.00589   0.00205   0.00751   3.11386
   D107       3.13014   0.00003   0.00200  -0.00037   0.00171   3.13185
   D108      -0.04797   0.00004   0.00667   0.00085   0.00735  -0.04062
   D109      -0.07322   0.00014   0.00209   0.00037   0.00230  -0.07093
   D110      -1.68474   0.00026   0.00065  -0.00129  -0.00037  -1.68511
   D111       1.64922  -0.00012   0.00409   0.00257   0.00611   1.65533
   D112      -3.13374   0.00005  -0.00022  -0.00099  -0.00093  -3.13467
   D113       3.11176   0.00014  -0.00346  -0.00107  -0.00440   3.10736
   D114       1.50024   0.00026  -0.00490  -0.00273  -0.00706   1.49318
   D115      -1.44898  -0.00013  -0.00146   0.00113  -0.00059  -1.44956
   D116       0.05125   0.00005  -0.00577  -0.00243  -0.00762   0.04362
   D117      -1.06295   0.00000   0.00070  -0.00014   0.00058  -1.06237
   D118       3.09218   0.00000   0.00040  -0.00016   0.00027   3.09245
   D119       1.06580   0.00000   0.00025  -0.00027   0.00004   1.06584
   D120       1.04774   0.00000   0.00067  -0.00004   0.00062   1.04836
   D121      -1.08032   0.00000   0.00037  -0.00006   0.00031  -1.08001
   D122      -3.10670   0.00000   0.00022  -0.00017   0.00008  -3.10662
   D123       3.13795   0.00000   0.00064  -0.00020   0.00048   3.13843
   D124       1.00989   0.00000   0.00034  -0.00022   0.00017   1.01006
   D125      -1.01649   0.00000   0.00019  -0.00033  -0.00006  -1.01655
   D126       0.18815  -0.00008  -0.00625  -0.00845  -0.01299   0.17516
   D127      -2.95340  -0.00007  -0.00715  -0.00885  -0.01421  -2.96761
   D128       2.31210  -0.00005  -0.00582  -0.00849  -0.01261   2.29949
   D129      -0.82946  -0.00005  -0.00672  -0.00889  -0.01383  -0.84328
   D130      -1.93404  -0.00004  -0.00573  -0.00834  -0.01240  -1.94644
   D131       1.20759  -0.00004  -0.00663  -0.00874  -0.01362   1.19397
   D132      -3.13637  -0.00007   0.00125  -0.00148   0.00008  -3.13630
   D133       0.01137  -0.00001   0.00245  -0.00011   0.00236   0.01373
   D134       0.00519  -0.00007   0.00202  -0.00114   0.00112   0.00631
   D135      -3.13026  -0.00001   0.00322   0.00023   0.00341  -3.12685
   D136       3.13594   0.00004  -0.00002   0.00022   0.00014   3.13608
   D137       0.00121   0.00000  -0.00084   0.00028  -0.00061   0.00060
   D138      -0.00562   0.00004  -0.00072  -0.00009  -0.00081  -0.00643
   D139      -3.14035   0.00000  -0.00154  -0.00003  -0.00156   3.14127
   D140      -0.00288   0.00008  -0.00262   0.00199  -0.00104  -0.00392
   D141       3.01960   0.00016   0.00078   0.00594   0.00553   3.02513
   D142       3.13310   0.00002  -0.00372   0.00074  -0.00313   3.12997
   D143      -0.12760   0.00010  -0.00031   0.00469   0.00344  -0.12416
   D144       0.00408   0.00000  -0.00089   0.00135   0.00019   0.00427
   D145      -3.12542  -0.00007   0.00114  -0.00093   0.00040  -3.12502
   D146       3.13882   0.00004  -0.00008   0.00128   0.00095   3.13977
   D147       0.00932  -0.00002   0.00195  -0.00099   0.00116   0.01047
   D148      -0.00077  -0.00005   0.00212  -0.00202   0.00051  -0.00026
   D149      -3.02198  -0.00021  -0.00191  -0.00620  -0.00684  -3.02883
   D150       3.12888   0.00002   0.00012   0.00023   0.00030   3.12919
   D151       0.10767  -0.00015  -0.00391  -0.00394  -0.00705   0.10062
   D152      -1.41352  -0.00005   0.00438   0.00337   0.00723  -1.40630
   D153       0.40781   0.00006   0.00526   0.00725   0.01111   0.41893
   D154       1.76262  -0.00008   0.00580   0.00232   0.00750   1.77012
   D155       3.12367  -0.00005   0.00574  -0.00057   0.00526   3.12893
   D156       1.58629   0.00010   0.00874   0.00818   0.01544   1.60172
   D157      -2.87556   0.00021   0.00962   0.01207   0.01932  -2.85624
   D158      -1.52075   0.00007   0.01016   0.00714   0.01571  -1.50504
   D159      -0.15971   0.00010   0.01010   0.00424   0.01347  -0.14623
   D160       1.93502  -0.00019  -0.00701  -0.00390  -0.01028   1.92475
   D161       0.11052  -0.00029  -0.00764  -0.00771  -0.01383   0.09669
   D162      -1.25081  -0.00013  -0.00788  -0.00261  -0.00986  -1.26067
   D163      -2.61225  -0.00014  -0.00832  -0.00005  -0.00830  -2.62055
   D164      -0.40915  -0.00015  -0.00576   0.00093  -0.00511  -0.41427
   D165      -2.23366  -0.00025  -0.00639  -0.00288  -0.00867  -2.24232
   D166       2.68819  -0.00009  -0.00662   0.00222  -0.00469   2.68350
   D167       1.32676  -0.00010  -0.00707   0.00478  -0.00313   1.32362
   D168       0.93451   0.00010  -0.00093  -0.00266  -0.00297   0.93154
   D169      -2.22190   0.00021   0.00005  -0.00037  -0.00017  -2.22208
   D170       0.02620   0.00015  -0.00366   0.00360  -0.00075   0.02545
   D171      -3.11283  -0.00001  -0.01682  -0.00185  -0.01827  -3.13110
   D172      -3.10136   0.00004  -0.00458   0.00143  -0.00340  -3.10476
   D173       0.04279  -0.00013  -0.01774  -0.00402  -0.02092   0.02187
   D174      -1.00887  -0.00008  -0.00523   0.00139  -0.00411  -1.01298
   D175       1.03274  -0.00009  -0.00566   0.00130  -0.00461   1.02812
   D176      -3.12511  -0.00012  -0.00618   0.00098  -0.00539  -3.13050
   D177       2.11870   0.00003  -0.00428   0.00356  -0.00144   2.11725
   D178      -2.12289   0.00002  -0.00471   0.00347  -0.00194  -2.12483
   D179       0.00245  -0.00001  -0.00523   0.00315  -0.00272  -0.00027
   D180       0.87899   0.00003  -0.01814   0.00232  -0.01629   0.86270
   D181       2.93423   0.00004   0.00088  -0.00281  -0.00127   2.93296
   D182       1.27886   0.00018   0.00301  -0.00189   0.00157   1.28043
   D183      -1.74643  -0.00004  -0.00056  -0.00285  -0.00286  -1.74930
   D184      -0.25798   0.00024   0.00206  -0.00247   0.00011  -0.25787
   D185      -1.64076  -0.00030  -0.00169  -0.01536  -0.01399  -1.65475
   D186       0.38841  -0.00014   0.00070  -0.01538  -0.01161   0.37680
   D187       2.45648  -0.00010   0.00060  -0.01472  -0.01119   2.44529
   D188       1.49828  -0.00014   0.01143  -0.00992   0.00352   1.50179
   D189      -2.75574   0.00002   0.01381  -0.00993   0.00590  -2.74985
   D190      -0.68767   0.00006   0.01372  -0.00928   0.00632  -0.68136
   D191       0.73670  -0.00006  -0.00037   0.00545   0.00400   0.74070
   D192      -2.45275   0.00001   0.00084   0.00440   0.00437  -2.44837
   D193      -1.33149   0.00010  -0.00460   0.00699   0.00100  -1.33049
   D194       1.76225   0.00017  -0.00338   0.00594   0.00138   1.76363
   D195       2.90737  -0.00024  -0.00131   0.00503   0.00272   2.91008
   D196      -0.28208  -0.00017  -0.00010   0.00398   0.00309  -0.27899
   D197       1.20545   0.00008   0.00058   0.00332   0.00323   1.20868
   D198      -1.88510  -0.00001  -0.00071   0.00441   0.00282  -1.88228
   D199       0.02003  -0.00025   0.00443  -0.00409   0.00117   0.02120
   D200      -2.94351  -0.00026  -0.00217  -0.00260  -0.00424  -2.94775
   D201       3.11273  -0.00016   0.00572  -0.00511   0.00163   3.11436
   D202       0.14919  -0.00017  -0.00087  -0.00362  -0.00377   0.14542
   D203       2.01040   0.00001  -0.00234   0.00075  -0.00158   2.00882
   D204      -2.68691  -0.00008  -0.00023   0.00234   0.00170  -2.68520
   D205       0.31110   0.00022  -0.00520  -0.00112  -0.00607   0.30503
   D206      -1.21304   0.00012  -0.00005   0.00219   0.00170  -1.21134
   D207      -2.33637   0.00001   0.01275  -0.00037   0.01246  -2.32392
   D208      -0.24612  -0.00004   0.01232  -0.00052   0.01190  -0.23422
   D209       1.82883   0.00009   0.01080   0.00020   0.01096   1.83978
   D210       0.98150   0.00000   0.00615   0.00112   0.00705   0.98855
   D211       3.07175  -0.00005   0.00572   0.00097   0.00649   3.07824
   D212      -1.13649   0.00008   0.00420   0.00169   0.00555  -1.13094
         Item               Value     Threshold  Converged?
 Maximum Force            0.000737     0.000450     NO 
 RMS     Force            0.000129     0.000300     YES
 Maximum Displacement     0.061342     0.001800     NO 
 RMS     Displacement     0.011642     0.001200     NO 
 Predicted change in Energy=-5.773723D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.483082    3.185090   -2.530436
      2          6           0        3.909567    1.843002   -3.057798
      3          6           0        2.535104    1.531112   -2.533593
      4          6           0        2.077060    0.581449   -1.631325
      5          7           0        1.393196    2.261128   -2.899708
      6          6           0        0.309629    1.744978   -2.226377
      7          7           0        0.691903    0.725370   -1.445127
      8          6           0        5.402988    0.885606    0.559637
      9          6           0        5.921369   -0.225222    1.498168
     10          6           0        5.313931   -1.619404    1.190653
     11          6           0        3.804564   -1.606691    1.370285
     12          8           0        3.251137   -1.306327    2.461900
     13          8           0        3.086889   -1.893776    0.254895
     14          6           0        0.106283    4.972594    2.827588
     15          6           0       -0.271337    3.804718    3.765615
     16          6           0       -0.623897    2.540798    3.024982
     17          6           0       -0.240402    2.038653    1.789945
     18          7           0       -1.473326    1.559226    3.561137
     19          6           0       -1.582072    0.519207    2.670047
     20          7           0       -0.843895    0.788961    1.585498
     21          6           0       -4.468623    4.022815   -1.015462
     22          6           0       -4.875993    2.777736   -1.833404
     23          6           0       -3.915889    1.636565   -1.636253
     24          6           0       -2.877541    1.464251   -0.736322
     25          7           0       -3.924133    0.459172   -2.403606
     26          6           0       -2.914330   -0.365244   -1.964891
     27          7           0       -2.266712    0.223774   -0.954337
     28          1           0        5.489831    3.352589   -2.931042
     29          1           0        4.547253    3.176090   -1.436551
     30          1           0        3.860174    4.039217   -2.828796
     31          1           0        4.576373    1.025716   -2.762658
     32          1           0        3.901102    1.855543   -4.157844
     33          1           0        2.643286   -0.177913   -1.114987
     34          1           0        1.373319    3.035811   -3.550366
     35          1           0       -0.694521    2.122798   -2.327805
     36          1           0        4.319060    1.020892    0.667099
     37          1           0        5.617034    0.643090   -0.490938
     38          1           0        5.887200    1.843463    0.790679
     39          1           0        7.014643   -0.297286    1.415584
     40          1           0        5.689646    0.033963    2.539046
     41          1           0        5.553550   -1.933580    0.169349
     42          1           0        5.736415   -2.354067    1.889040
     43          1           0        0.978290    4.720300    2.211566
     44          1           0        0.361564    5.862779    3.413464
     45          1           0       -0.724841    5.229005    2.159318
     46          1           0        0.567012    3.606691    4.449507
     47          1           0       -1.120561    4.106205    4.396217
     48          1           0        0.427640    2.466343    1.061157
     49          1           0       -1.923062    1.605064    4.466895
     50          1           0       -2.173843   -0.373781    2.801576
     51          1           0       -4.457186    3.805025    0.059406
     52          1           0       -3.473833    4.381518   -1.306689
     53          1           0       -5.183636    4.835870   -1.182130
     54          1           0       -4.926853    3.041969   -2.900273
     55          1           0       -5.890400    2.468120   -1.541000
     56          1           0       -2.539692    2.127903    0.039627
     57          1           0       -4.564434    0.252383   -3.160040
     58          1           0       -2.667467   -1.331048   -2.372739
     59          8           0        0.781517   -1.424800    0.850597
     60          1           0        0.918876   -1.163275    1.785687
     61          1           0        1.984210   -1.723778    0.454994
     62          6           0       -3.169353   -3.086866    1.143033
     63          8           0       -2.633449   -2.109613    1.730854
     64          7           0       -2.423617   -4.052942    0.505478
     65          6           0       -0.964242   -4.041423    0.484923
     66          6           0       -0.365642   -3.377655   -0.762085
     67          8           0       -0.854509   -2.292464   -1.227212
     68          7           0        0.725350   -3.972785   -1.290158
     69          1           0       -0.605047   -3.433768    1.325266
     70          1           0       -0.586694   -5.063960    0.606824
     71          1           0       -2.907877   -4.811526    0.041198
     72          1           0        1.069775   -4.820649   -0.851485
     73          6           0        1.572638   -3.362179   -2.331764
     74          1           0        1.773665   -4.089048   -3.125806
     75          1           0        1.040747   -2.504685   -2.747902
     76          1           0        2.511036   -3.018643   -1.881824
     77          6           0       -4.678075   -3.274214    1.110910
     78          1           0       -5.053836   -3.329177    2.138766
     79          1           0       -5.138750   -2.397829    0.641693
     80          1           0       -4.993729   -4.174150    0.572607
     81         29           0       -0.598358   -0.445714   -0.057402
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0951037      0.0741883      0.0631520
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5161.4048035562 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34017 LenP2D=  123400.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.000717    0.000880    0.002293 Ang=  -0.29 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47885579     A.U. after   18 cycles
            NFock= 18  Conv=0.30D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34017 LenP2D=  123400.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000059157    0.000116823    0.000043154
      3        6           0.000012212   -0.000063357   -0.000183782
      4        6          -0.000121658   -0.000058744    0.000189228
      5        7          -0.000018912    0.000024703    0.000189452
      6        6           0.000036249   -0.000181290    0.000127599
      7        7          -0.000186605    0.000330119   -0.000299575
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000002591    0.000150293    0.000159424
     10        6          -0.000130733   -0.000020361   -0.000098493
     11        6           0.000051447   -0.000341512    0.000142006
     12        8           0.000062123    0.000021356   -0.000132180
     13        8           0.000545161   -0.000046770    0.000152737
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000012206    0.000033702   -0.000097033
     16        6           0.000136017   -0.000148332   -0.000061858
     17        6           0.000109538    0.000003639    0.000331362
     18        7          -0.000253585    0.000197077   -0.000042053
     19        6           0.000450190    0.000203050    0.000303682
     20        7          -0.000125496    0.000017331   -0.000454124
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000000760    0.000034266    0.000055497
     23        6           0.000157693   -0.000021051    0.000276166
     24        6          -0.000039742    0.000051925   -0.000136556
     25        7          -0.000071526    0.000217726   -0.000019484
     26        6           0.000124339   -0.000016569    0.000035022
     27        7          -0.000472828   -0.000552135   -0.000399877
     28        1          -0.000022213    0.000052715   -0.000047010
     29        1           0.000001941    0.000017779   -0.000074299
     30        1           0.000008844    0.000066998   -0.000016446
     31        1          -0.000015968    0.000057745   -0.000015035
     32        1          -0.000001450   -0.000067605    0.000017951
     33        1          -0.000004820    0.000121251   -0.000048138
     34        1           0.000019304    0.000026447   -0.000027303
     35        1           0.000010573    0.000068808   -0.000124715
     36        1           0.000002444   -0.000027344   -0.000007860
     37        1           0.000014730    0.000009164    0.000021176
     38        1          -0.000006007   -0.000071864   -0.000000951
     39        1          -0.000002709   -0.000045895    0.000035624
     40        1          -0.000038989    0.000001004   -0.000037635
     41        1          -0.000011960    0.000007347   -0.000007097
     42        1           0.000024139    0.000060278   -0.000089362
     43        1           0.000019061    0.000000161    0.000052101
     44        1           0.000000169    0.000036906    0.000024738
     45        1           0.000009028    0.000032902    0.000024389
     46        1           0.000006892    0.000005079    0.000023475
     47        1           0.000026234   -0.000049487   -0.000003626
     48        1          -0.000018583   -0.000089721   -0.000000623
     49        1          -0.000022458    0.000082929    0.000013643
     50        1          -0.000037080   -0.000070108    0.000036246
     51        1           0.000014884    0.000020416   -0.000014363
     52        1           0.000008696   -0.000027697    0.000007422
     53        1          -0.000014177   -0.000034055   -0.000008026
     54        1          -0.000031028   -0.000007795    0.000051281
     55        1           0.000056705   -0.000000064   -0.000046175
     56        1          -0.000091735   -0.000114669   -0.000088303
     57        1          -0.000022883   -0.000033930   -0.000017891
     58        1          -0.000066252    0.000023268    0.000020876
     59        8           0.000385407   -0.000280684   -0.000063904
     60        1          -0.000446722   -0.000278822    0.000005208
     61        1          -0.000910532    0.000460899   -0.000175582
     62        6           0.000051594    0.001315586   -0.000258090
     63        8          -0.000297997   -0.000533120    0.000364856
     64        7           0.000977402   -0.000556300    0.000081715
     65        6          -0.001139507    0.000289399    0.001127229
     66        6          -0.000125995    0.000415967    0.000099465
     67        8           0.000300198   -0.000309992   -0.000713367
     68        7           0.000176856   -0.000088004   -0.000381912
     69        1           0.000679597    0.000084150   -0.000391473
     70        1           0.000224200   -0.000026286   -0.000008140
     71        1          -0.000047252   -0.000190666   -0.000220831
     72        1          -0.000193007   -0.000122182    0.000203527
     73        6           0.000314166   -0.000118611    0.000485479
     74        1          -0.000151445    0.000067731   -0.000009636
     75        1           0.000006348   -0.000037135   -0.000096388
     76        1          -0.000096379    0.000098773   -0.000286193
     77        6          -0.000027904    0.000139061    0.000035368
     78        1          -0.000135047    0.000029536   -0.000074438
     79        1          -0.000018267   -0.000035618   -0.000022284
     80        1          -0.000007612   -0.000035169   -0.000074201
     81       29           0.000398071   -0.000108424    0.000725964
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001315586 RMS     0.000238956

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000903809 RMS     0.000134245
 Search for a local minimum.
 Step number  26 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23   24   25   26
 DE= -7.24D-05 DEPred=-5.77D-05 R= 1.25D+00
 TightC=F SS=  1.41D+00  RLast= 1.26D-01 DXNew= 3.4241D+00 3.7721D-01
 Trust test= 1.25D+00 RLast= 1.26D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00108   0.00203   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00230   0.00289   0.00311   0.00389   0.00443
     Eigenvalues ---    0.00539   0.00623   0.00737   0.00815   0.00833
     Eigenvalues ---    0.00837   0.01100   0.01293   0.01326   0.01400
     Eigenvalues ---    0.01408   0.01440   0.01514   0.01614   0.01740
     Eigenvalues ---    0.01798   0.01828   0.01836   0.01861   0.01907
     Eigenvalues ---    0.01945   0.01984   0.02005   0.02084   0.02192
     Eigenvalues ---    0.02200   0.02258   0.02271   0.02282   0.02351
     Eigenvalues ---    0.02459   0.02591   0.02776   0.03021   0.03125
     Eigenvalues ---    0.03396   0.03598   0.03763   0.03964   0.03999
     Eigenvalues ---    0.04124   0.04327   0.04558   0.04755   0.04864
     Eigenvalues ---    0.05168   0.05217   0.05375   0.05378   0.05387
     Eigenvalues ---    0.05390   0.05400   0.05416   0.05482   0.05511
     Eigenvalues ---    0.05518   0.05525   0.05540   0.05819   0.05951
     Eigenvalues ---    0.06673   0.06890   0.07196   0.07464   0.07498
     Eigenvalues ---    0.07706   0.07894   0.08341   0.08467   0.08876
     Eigenvalues ---    0.09130   0.09278   0.09449   0.09541   0.09702
     Eigenvalues ---    0.10536   0.10884   0.11944   0.12190   0.12572
     Eigenvalues ---    0.12729   0.12829   0.12957   0.13206   0.13324
     Eigenvalues ---    0.13453   0.13619   0.14226   0.15002   0.15861
     Eigenvalues ---    0.15942   0.15973   0.15980   0.15990   0.15996
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16001   0.16001   0.16002   0.16003   0.16005
     Eigenvalues ---    0.16012   0.16021   0.16031   0.16040   0.16052
     Eigenvalues ---    0.16095   0.16212   0.16377   0.16824   0.17072
     Eigenvalues ---    0.17961   0.18343   0.19055   0.20429   0.21333
     Eigenvalues ---    0.21681   0.21781   0.22280   0.22394   0.22682
     Eigenvalues ---    0.22799   0.22890   0.23063   0.23511   0.23672
     Eigenvalues ---    0.23779   0.24354   0.24727   0.24982   0.25082
     Eigenvalues ---    0.25414   0.25936   0.26317   0.27068   0.27482
     Eigenvalues ---    0.28055   0.28105   0.28201   0.28298   0.29811
     Eigenvalues ---    0.30226   0.30408   0.31328   0.31549   0.31731
     Eigenvalues ---    0.31981   0.33607   0.33656   0.33658   0.33665
     Eigenvalues ---    0.33672   0.33816   0.33838   0.33864   0.33898
     Eigenvalues ---    0.33913   0.33970   0.33981   0.33999   0.34032
     Eigenvalues ---    0.34048   0.34071   0.34086   0.34099   0.34130
     Eigenvalues ---    0.34167   0.34171   0.34178   0.34192   0.34219
     Eigenvalues ---    0.34230   0.34245   0.34254   0.34315   0.34648
     Eigenvalues ---    0.35137   0.35514   0.36067   0.36309   0.36328
     Eigenvalues ---    0.36380   0.36387   0.36515   0.36802   0.39255
     Eigenvalues ---    0.39511   0.40314   0.42392   0.42530   0.42850
     Eigenvalues ---    0.45160   0.45187   0.45409   0.45529   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45754   0.48555   0.48728
     Eigenvalues ---    0.49195   0.49869   0.51633   0.53468   0.54923
     Eigenvalues ---    0.54973   0.55468   0.55531   0.72107   0.79465
     Eigenvalues ---    0.799101000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-1.92140104D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.82086   -0.72869   -0.32664    0.12003    0.11444
 Iteration  1 RMS(Cart)=  0.01561237 RMS(Int)=  0.00010860
 Iteration  2 RMS(Cart)=  0.00015117 RMS(Int)=  0.00001905
 Iteration  3 RMS(Cart)=  0.00000013 RMS(Int)=  0.00001905
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00002   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00027   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166  -0.00013   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299  -0.00006   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184  -0.00012   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00005   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00010   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00006   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00017   0.00000   0.00000   0.00000   6.01582
   X21        7.85811  -0.00002   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913  -0.00003   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220  -0.00001   0.00000   0.00000   0.00000  -0.89220
    R1        2.93257   0.00011  -0.00022   0.00028   0.00004   2.93261
    R2        2.07189   0.00003   0.00002   0.00001   0.00003   2.07192
    R3        2.07077  -0.00007   0.00003  -0.00007  -0.00004   2.07073
    R4        2.07575  -0.00005   0.00007  -0.00008   0.00000   2.07575
    R5        2.84164  -0.00002  -0.00001  -0.00004  -0.00005   2.84159
    R6        2.06983   0.00005   0.00002  -0.00003  -0.00002   2.06981
    R7        2.07898  -0.00001  -0.00005   0.00003  -0.00002   2.07896
    R8        2.62240   0.00011   0.00011   0.00006   0.00016   2.62256
    R9        2.65298  -0.00003  -0.00022  -0.00004  -0.00026   2.65272
   R10        2.65508   0.00011  -0.00027   0.00010  -0.00017   2.65491
   R11        2.03867   0.00008   0.00005   0.00002   0.00007   2.03874
   R12        2.60062  -0.00009   0.00015  -0.00021  -0.00006   2.60057
   R13        1.91216  -0.00001  -0.00002   0.00001  -0.00001   1.91215
   R14        2.53257   0.00002  -0.00007   0.00012   0.00005   2.53262
   R15        2.03648  -0.00002  -0.00005  -0.00008  -0.00013   2.03635
   R16        4.20947   0.00010   0.00256  -0.00463  -0.00208   4.20739
   R17        2.91747   0.00002   0.00012   0.00004   0.00019   2.91766
   R18        2.07419   0.00001   0.00000  -0.00001  -0.00001   2.07418
   R19        2.07727  -0.00002  -0.00002  -0.00004  -0.00005   2.07722
   R20        2.07468   0.00006  -0.00003   0.00008   0.00004   2.07472
   R21        2.93199  -0.00009  -0.00067  -0.00023  -0.00088   2.93111
   R22        2.07635  -0.00001  -0.00003  -0.00001  -0.00004   2.07630
   R23        2.07380  -0.00004  -0.00009  -0.00006  -0.00015   2.07364
   R24        2.87252   0.00012   0.00034  -0.00001   0.00033   2.87285
   R25        2.06939   0.00001   0.00008  -0.00002   0.00007   2.06945
   R26        2.07523  -0.00001   0.00025   0.00002   0.00027   2.07550
   R27        2.38145  -0.00010  -0.00044   0.00002  -0.00042   2.38103
   R28        2.56444  -0.00006   0.00070  -0.00013   0.00058   2.56502
   R29        2.14202  -0.00060  -0.00336  -0.00076  -0.00413   2.13789
   R30        2.91926   0.00005   0.00011   0.00016   0.00025   2.91951
   R31        2.07313  -0.00005  -0.00001  -0.00004  -0.00006   2.07307
   R32        2.07082  -0.00001   0.00001  -0.00003  -0.00003   2.07080
   R33        2.07276  -0.00002   0.00004  -0.00004   0.00002   2.07278
   R34        2.84737  -0.00007   0.00020  -0.00006   0.00014   2.84751
   R35        2.07849   0.00001   0.00000   0.00001   0.00001   2.07850
   R36        2.07847   0.00003  -0.00001   0.00003   0.00002   2.07849
   R37        2.62157  -0.00022  -0.00007  -0.00012  -0.00020   2.62137
   R38        2.65402   0.00008  -0.00013  -0.00001  -0.00014   2.65389
   R39        2.65083   0.00000  -0.00008   0.00008   0.00000   2.65083
   R40        2.03559   0.00005  -0.00002   0.00009   0.00006   2.03565
   R41        2.59623  -0.00003   0.00042  -0.00005   0.00036   2.59659
   R42        1.91298   0.00000   0.00000   0.00002   0.00002   1.91300
   R43        2.53105   0.00042  -0.00023   0.00044   0.00021   2.53126
   R44        2.03961  -0.00008   0.00005   0.00010   0.00014   2.03975
   R45        3.91124  -0.00012   0.00117  -0.00070   0.00046   3.91171
   R46        2.91851   0.00000  -0.00012  -0.00011  -0.00024   2.91827
   R47        2.07260  -0.00001   0.00003  -0.00003   0.00002   2.07261
   R48        2.07275   0.00000   0.00002   0.00002   0.00005   2.07280
   R49        2.07016   0.00002  -0.00002   0.00002  -0.00001   2.07015
   R50        2.84273   0.00002  -0.00021  -0.00006  -0.00027   2.84246
   R51        2.07923  -0.00005  -0.00002  -0.00001  -0.00004   2.07919
   R52        2.07903   0.00004   0.00003   0.00002   0.00005   2.07908
   R53        2.61694  -0.00003  -0.00009  -0.00008  -0.00014   2.61679
   R54        2.65582   0.00013  -0.00011   0.00016   0.00003   2.65586
   R55        2.64523  -0.00001  -0.00043  -0.00014  -0.00054   2.64469
   R56        2.03238   0.00003   0.00004   0.00003   0.00007   2.03245
   R57        2.59920  -0.00011  -0.00019  -0.00004  -0.00024   2.59896
   R58        1.91315   0.00000   0.00000   0.00000   0.00000   1.91315
   R59        2.52656  -0.00006   0.00033  -0.00001   0.00033   2.52689
   R60        2.03535   0.00002   0.00000  -0.00002  -0.00001   2.03533
   R61        3.79647  -0.00005  -0.00057   0.00020  -0.00035   3.79612
   R62        1.85314   0.00014  -0.00053   0.00023  -0.00030   1.85284
   R63        2.45836   0.00041   0.00469   0.00130   0.00598   2.46434
   R64        3.62863   0.00004   0.00060   0.00046   0.00105   3.62968
   R65        2.38117   0.00090  -0.00054   0.00026  -0.00029   2.38088
   R66        2.60200  -0.00075   0.00066  -0.00004   0.00063   2.60262
   R67        2.87361  -0.00019   0.00068  -0.00026   0.00042   2.87403
   R68        6.00803   0.00028   0.02609   0.06417   0.09025   6.09827
   R69        2.75818   0.00035  -0.00050   0.00056   0.00008   2.75826
   R70        1.91368  -0.00004  -0.00006  -0.00001  -0.00007   1.91361
   R71        2.89932   0.00051   0.00090   0.00015   0.00105   2.90037
   R72        2.07392  -0.00064  -0.00007  -0.00066  -0.00073   2.07319
   R73        2.07266  -0.00008   0.00007  -0.00002   0.00005   2.07272
   R74        2.41484   0.00050  -0.00002   0.00062   0.00059   2.41543
   R75        2.55169  -0.00010  -0.00030  -0.00001  -0.00031   2.55138
   R76        4.15935   0.00032   0.00374  -0.00435  -0.00060   4.15875
   R77        1.91780   0.00000  -0.00001   0.00002   0.00001   1.91781
   R78        2.78738  -0.00011   0.00025  -0.00018   0.00007   2.78745
   R79        2.06945   0.00006   0.00000   0.00009   0.00009   2.06954
   R80        2.06264   0.00006   0.00007   0.00003   0.00010   2.06273
   R81        2.07100  -0.00004  -0.00021  -0.00001  -0.00021   2.07079
   R82        2.07070  -0.00011  -0.00005  -0.00008  -0.00013   2.07057
   R83        2.07047   0.00003   0.00009   0.00003   0.00012   2.07058
   R84        2.06948   0.00001  -0.00005   0.00002  -0.00003   2.06945
    A1        1.92549  -0.00008   0.00011  -0.00020  -0.00008   1.92541
    A2        1.93240   0.00000   0.00005   0.00003   0.00009   1.93249
    A3        1.95045  -0.00005   0.00021  -0.00018   0.00003   1.95048
    A4        1.88833   0.00004  -0.00002   0.00005   0.00002   1.88835
    A5        1.87830   0.00006  -0.00030   0.00014  -0.00016   1.87813
    A6        1.88677   0.00004  -0.00007   0.00018   0.00010   1.88687
    A7        1.98090   0.00006  -0.00038  -0.00009  -0.00047   1.98044
    A8        1.90578   0.00003   0.00025   0.00004   0.00028   1.90606
    A9        1.91005  -0.00009   0.00012  -0.00013  -0.00001   1.91004
   A10        1.88363  -0.00002  -0.00021   0.00014  -0.00007   1.88356
   A11        1.92186  -0.00001   0.00033   0.00000   0.00033   1.92219
   A12        1.85733   0.00002  -0.00011   0.00007  -0.00004   1.85729
   A13        2.30540   0.00006  -0.00026   0.00026  -0.00001   2.30539
   A14        2.14683  -0.00006   0.00018  -0.00031  -0.00012   2.14671
   A15        1.83064   0.00000   0.00005   0.00002   0.00007   1.83071
   A16        1.91928  -0.00009  -0.00006  -0.00011  -0.00017   1.91912
   A17        2.23908   0.00005   0.00074   0.00022   0.00095   2.24003
   A18        2.12482   0.00004  -0.00067  -0.00011  -0.00079   2.12403
   A19        1.89422   0.00008  -0.00002   0.00010   0.00007   1.89429
   A20        2.19170  -0.00003   0.00000  -0.00003  -0.00003   2.19167
   A21        2.19727  -0.00005   0.00002  -0.00007  -0.00005   2.19721
   A22        1.92407  -0.00002  -0.00009  -0.00004  -0.00014   1.92393
   A23        2.16050  -0.00001  -0.00006  -0.00004  -0.00010   2.16040
   A24        2.19861   0.00003   0.00015   0.00008   0.00024   2.19885
   A25        1.85656   0.00004   0.00013   0.00003   0.00015   1.85671
   A26        2.21399   0.00015   0.00300   0.00092   0.00387   2.21786
   A27        2.21169  -0.00018  -0.00335  -0.00106  -0.00439   2.20730
   A28        1.93987   0.00003  -0.00014  -0.00003  -0.00018   1.93969
   A29        1.93572  -0.00002  -0.00004  -0.00005  -0.00011   1.93561
   A30        1.93021   0.00005   0.00023   0.00014   0.00037   1.93058
   A31        1.88921  -0.00001   0.00037   0.00008   0.00044   1.88965
   A32        1.88326  -0.00004  -0.00018  -0.00012  -0.00028   1.88298
   A33        1.88360  -0.00001  -0.00024  -0.00001  -0.00024   1.88336
   A34        1.97642  -0.00024  -0.00085  -0.00062  -0.00144   1.97499
   A35        1.91303   0.00005  -0.00001   0.00036   0.00035   1.91338
   A36        1.91321   0.00007  -0.00013  -0.00011  -0.00025   1.91296
   A37        1.89201   0.00011   0.00049   0.00046   0.00095   1.89296
   A38        1.89394   0.00008   0.00027  -0.00003   0.00023   1.89416
   A39        1.87222  -0.00006   0.00030  -0.00004   0.00027   1.87249
   A40        1.93672  -0.00014   0.00028  -0.00062  -0.00036   1.93636
   A41        1.93583   0.00007   0.00068   0.00024   0.00092   1.93675
   A42        1.90125   0.00006   0.00088   0.00034   0.00122   1.90248
   A43        1.90698   0.00004  -0.00041  -0.00012  -0.00053   1.90645
   A44        1.88857   0.00003  -0.00024   0.00028   0.00004   1.88861
   A45        1.89336  -0.00005  -0.00124  -0.00011  -0.00135   1.89201
   A46        2.14173   0.00014   0.00032   0.00018   0.00050   2.14223
   A47        2.01112  -0.00001  -0.00045  -0.00006  -0.00050   2.01062
   A48        2.12956  -0.00012   0.00008  -0.00004   0.00003   2.12960
   A49        1.91521  -0.00009  -0.00017  -0.00059  -0.00080   1.91441
   A50        1.94057  -0.00001  -0.00001  -0.00001   0.00000   1.94057
   A51        1.92456  -0.00005  -0.00004  -0.00019  -0.00022   1.92434
   A52        1.94062  -0.00004   0.00011  -0.00012  -0.00002   1.94061
   A53        1.87744   0.00002   0.00008   0.00008   0.00016   1.87760
   A54        1.89014   0.00004  -0.00004   0.00015   0.00011   1.89024
   A55        1.88846   0.00004  -0.00011   0.00010  -0.00002   1.88845
   A56        1.97456  -0.00008   0.00027   0.00009   0.00037   1.97493
   A57        1.90429  -0.00001  -0.00018  -0.00018  -0.00037   1.90392
   A58        1.90673   0.00003   0.00010   0.00011   0.00023   1.90696
   A59        1.91023   0.00003  -0.00012  -0.00019  -0.00031   1.90992
   A60        1.90825   0.00004   0.00001   0.00014   0.00015   1.90840
   A61        1.85602  -0.00001  -0.00012   0.00002  -0.00009   1.85593
   A62        2.31386  -0.00029  -0.00031  -0.00043  -0.00074   2.31311
   A63        2.14139   0.00026   0.00037   0.00044   0.00082   2.14221
   A64        1.82769   0.00002  -0.00005  -0.00007  -0.00012   1.82757
   A65        1.91059   0.00012   0.00017   0.00013   0.00029   1.91088
   A66        2.25241  -0.00013  -0.00019  -0.00036  -0.00055   2.25186
   A67        2.11990   0.00001  -0.00001   0.00024   0.00023   2.12012
   A68        1.90640   0.00006  -0.00007   0.00021   0.00013   1.90653
   A69        2.18784   0.00002  -0.00005   0.00018   0.00013   2.18797
   A70        2.18885  -0.00008   0.00011  -0.00035  -0.00025   2.18860
   A71        1.90616  -0.00012   0.00000  -0.00017  -0.00018   1.90598
   A72        2.20269   0.00001  -0.00122  -0.00007  -0.00129   2.20140
   A73        2.17425   0.00010   0.00121   0.00028   0.00149   2.17574
   A74        1.87394  -0.00008  -0.00005  -0.00009  -0.00013   1.87380
   A75        2.20942   0.00019   0.00073  -0.00002   0.00071   2.21014
   A76        2.19937  -0.00011  -0.00065   0.00013  -0.00050   2.19886
   A77        1.94089  -0.00005  -0.00016  -0.00007  -0.00023   1.94066
   A78        1.94148   0.00004   0.00013   0.00006   0.00019   1.94167
   A79        1.92368   0.00003   0.00008   0.00005   0.00013   1.92381
   A80        1.89198   0.00001   0.00002   0.00010   0.00011   1.89209
   A81        1.87894   0.00001   0.00008   0.00011   0.00019   1.87913
   A82        1.88477  -0.00004  -0.00015  -0.00026  -0.00041   1.88437
   A83        1.95392   0.00003  -0.00046  -0.00025  -0.00068   1.95323
   A84        1.90935  -0.00001   0.00030  -0.00014   0.00015   1.90950
   A85        1.90639  -0.00002  -0.00015   0.00024   0.00009   1.90647
   A86        1.91639  -0.00002   0.00015   0.00015   0.00029   1.91669
   A87        1.91788   0.00001   0.00007   0.00003   0.00009   1.91798
   A88        1.85737   0.00000   0.00012  -0.00003   0.00009   1.85747
   A89        2.28911   0.00003  -0.00022  -0.00034  -0.00052   2.28859
   A90        2.16546   0.00002   0.00019   0.00035   0.00051   2.16597
   A91        1.82862  -0.00005   0.00003  -0.00001   0.00001   1.82863
   A92        1.91373   0.00001   0.00005   0.00001   0.00006   1.91378
   A93        2.24929  -0.00005  -0.00035  -0.00001  -0.00037   2.24892
   A94        2.12014   0.00004   0.00029   0.00002   0.00030   2.12045
   A95        1.90041   0.00001   0.00003  -0.00004  -0.00001   1.90040
   A96        2.19295  -0.00002  -0.00006  -0.00006  -0.00013   2.19283
   A97        2.18980   0.00001   0.00004   0.00010   0.00014   2.18995
   A98        1.90990   0.00001  -0.00012  -0.00002  -0.00013   1.90977
   A99        2.19563   0.00006   0.00038   0.00030   0.00068   2.19631
   A100       2.17759  -0.00008  -0.00026  -0.00030  -0.00056   2.17702
   A101       1.87210   0.00002   0.00002   0.00007   0.00007   1.87216
   A102       2.19958   0.00016   0.00474   0.00039   0.00514   2.20471
   A103       2.20543  -0.00018  -0.00399   0.00021  -0.00388   2.20156
   A104       1.79442  -0.00020   0.00233  -0.00160   0.00076   1.79519
   A105       1.99938   0.00000  -0.00047  -0.00029  -0.00073   1.99865
   A106       2.26237   0.00019  -0.00332  -0.00245  -0.00580   2.25657
   A107       2.12918   0.00002   0.00113   0.00037   0.00146   2.13064
   A108       2.12630   0.00018  -0.00043   0.00003  -0.00038   2.12592
   A109       2.02765  -0.00020  -0.00068  -0.00040  -0.00106   2.02659
   A110       1.99955  -0.00006  -0.00696  -0.00942  -0.01643   1.98312
   A111       2.14422  -0.00032   0.00050  -0.00019   0.00025   2.14447
   A112       2.07016   0.00019  -0.00076   0.00020  -0.00062   2.06955
   A113       2.06871   0.00013   0.00016  -0.00002   0.00009   2.06879
   A114       1.98774  -0.00030  -0.00191  -0.00029  -0.00223   1.98551
   A115       1.89741  -0.00029   0.00136  -0.00137   0.00000   1.89741
   A116       1.91267   0.00000   0.00050   0.00009   0.00058   1.91326
   A117       1.82876   0.00043   0.00159   0.00097   0.00257   1.83134
   A118       1.93839   0.00006  -0.00148  -0.00004  -0.00151   1.93688
   A119       1.89487   0.00012   0.00012   0.00068   0.00081   1.89567
   A120       2.11061   0.00020   0.00126   0.00010   0.00130   2.11191
   A121       2.02909   0.00014  -0.00049   0.00037  -0.00010   2.02899
   A122       2.14246  -0.00034  -0.00070  -0.00043  -0.00109   2.14137
   A123       2.06525  -0.00057  -0.00425   0.00102  -0.00321   2.06204
   A124       2.06392  -0.00003   0.00035  -0.00033   0.00002   2.06394
   A125       2.16257   0.00004   0.00062  -0.00001   0.00061   2.16317
   A126       2.04445  -0.00001  -0.00042   0.00004  -0.00039   2.04406
   A127       1.92059  -0.00005  -0.00022  -0.00020  -0.00041   1.92018
   A128       1.89075   0.00009  -0.00031   0.00046   0.00015   1.89090
   A129       1.90890   0.00033  -0.00043   0.00083   0.00040   1.90931
   A130       1.91183  -0.00003  -0.00014  -0.00010  -0.00025   1.91158
   A131       1.92684  -0.00027   0.00078  -0.00105  -0.00027   1.92657
   A132       1.90448  -0.00005   0.00029   0.00009   0.00039   1.90487
   A133       1.90350  -0.00014   0.00054  -0.00044   0.00010   1.90359
   A134       1.90462  -0.00003  -0.00086   0.00030  -0.00057   1.90406
   A135       1.97970   0.00001   0.00000  -0.00006  -0.00005   1.97965
   A136       1.87303   0.00008  -0.00016   0.00006  -0.00010   1.87293
   A137       1.89760   0.00008   0.00068   0.00019   0.00087   1.89848
   A138       1.90246   0.00000  -0.00020  -0.00005  -0.00025   1.90221
   A139       1.82307   0.00013   0.00211   0.00340   0.00547   1.82854
   A140       1.59848  -0.00010  -0.00028   0.00121   0.00091   1.59940
   A141       1.71773  -0.00034   0.00043   0.00149   0.00193   1.71966
   A142       3.05570   0.00008   0.00077   0.00139   0.00216   3.05786
   A143       1.74915   0.00007  -0.00114   0.00476   0.00365   1.75280
   A144       1.62790   0.00000  -0.00169  -0.00127  -0.00287   1.62504
   A145       1.58487   0.00000  -0.00239  -0.00140  -0.00378   1.58109
   A146       1.35901  -0.00017  -0.00104  -0.00448  -0.00556   1.35345
   A147       1.46455   0.00018   0.00168  -0.00010   0.00159   1.46614
   A148       1.51645  -0.00003   0.00154   0.00026   0.00184   1.51829
   A149       1.49789   0.00027  -0.00181  -0.00243  -0.00422   1.49367
   A150       1.47780   0.00018   0.00204  -0.00011   0.00203   1.47982
   A151       1.35445  -0.00004   0.00000  -0.00373  -0.00367   1.35077
   A152       3.11918   0.00001  -0.00408   0.00283  -0.00136   3.11783
   A153       3.57222   0.00020   0.00097   0.00816   0.00912   3.58134
   A154       3.31622  -0.00044   0.00015   0.00270   0.00284   3.31906
   A155       3.30843  -0.00003   0.00524  -0.00362   0.00169   3.31012
   A156       3.12569   0.00006   0.00011   0.00027   0.00037   3.12606
   A157       3.26061  -0.00009  -0.00367  -0.00136  -0.00502   3.25558
    D1        3.12578   0.00003  -0.00063   0.00011  -0.00053   3.12526
    D2        1.02367  -0.00001  -0.00030  -0.00004  -0.00033   1.02334
    D3       -1.00294  -0.00001  -0.00038  -0.00006  -0.00044  -1.00338
    D4        1.03594   0.00003  -0.00071   0.00016  -0.00055   1.03539
    D5       -1.06618   0.00000  -0.00037   0.00001  -0.00036  -1.06654
    D6       -3.09278   0.00000  -0.00045  -0.00001  -0.00047  -3.09325
    D7       -1.06843   0.00002  -0.00079   0.00003  -0.00077  -1.06920
    D8        3.11263  -0.00002  -0.00046  -0.00011  -0.00057   3.11206
    D9        1.08603  -0.00001  -0.00054  -0.00014  -0.00068   1.08535
   D10       -1.90871  -0.00005  -0.00432   0.00162  -0.00269  -1.91140
   D11        1.20143  -0.00005  -0.00584   0.00020  -0.00564   1.19580
   D12        0.20589   0.00001  -0.00439   0.00171  -0.00268   0.20321
   D13       -2.96716   0.00001  -0.00591   0.00028  -0.00563  -2.97279
   D14        2.22649   0.00002  -0.00445   0.00187  -0.00259   2.22391
   D15       -0.94655   0.00002  -0.00598   0.00044  -0.00554  -0.95209
   D16        3.11195   0.00002  -0.00009  -0.00005  -0.00013   3.11182
   D17       -0.02795  -0.00003  -0.00211  -0.00170  -0.00380  -0.03175
   D18       -0.00235   0.00003   0.00122   0.00120   0.00243   0.00008
   D19        3.14094  -0.00003  -0.00079  -0.00046  -0.00124   3.13969
   D20       -3.11744  -0.00003  -0.00028  -0.00117  -0.00146  -3.11890
   D21        0.02497   0.00002   0.00002   0.00124   0.00126   0.02623
   D22        0.00000  -0.00003  -0.00146  -0.00226  -0.00373  -0.00372
   D23       -3.14078   0.00003  -0.00115   0.00015  -0.00100   3.14141
   D24        0.00386  -0.00001  -0.00054   0.00033  -0.00021   0.00364
   D25       -3.09335   0.00003   0.00497   0.00301   0.00800  -3.08535
   D26       -3.13929   0.00004   0.00133   0.00185   0.00317  -3.13612
   D27        0.04668   0.00008   0.00684   0.00453   0.01139   0.05807
   D28        0.00246   0.00003   0.00120   0.00260   0.00380   0.00626
   D29       -3.13949   0.00007   0.00129   0.00216   0.00347  -3.13601
   D30       -3.13995  -0.00003   0.00089   0.00018   0.00106  -3.13889
   D31        0.00129   0.00002   0.00099  -0.00026   0.00073   0.00202
   D32       -0.00383  -0.00001  -0.00041  -0.00179  -0.00220  -0.00603
   D33        3.09346  -0.00004  -0.00573  -0.00440  -0.01008   3.08337
   D34        3.13813  -0.00006  -0.00051  -0.00134  -0.00186   3.13626
   D35       -0.04777  -0.00008  -0.00583  -0.00395  -0.00975  -0.05752
   D36        1.74402  -0.00004  -0.00394  -0.00302  -0.00699   1.73703
   D37       -2.90222  -0.00006  -0.00563  -0.00386  -0.00947  -2.91168
   D38        0.12036   0.00003  -0.00195  -0.00251  -0.00444   0.11592
   D39       -2.48682   0.00003   0.01427  -0.00859   0.00570  -2.48112
   D40       -1.38167  -0.00010  -0.00405  -0.00329  -0.00736  -1.38902
   D41       -1.34444   0.00000   0.00253   0.00014   0.00265  -1.34179
   D42        0.29251  -0.00002   0.00085  -0.00070   0.00017   0.29268
   D43       -2.96809   0.00007   0.00452   0.00066   0.00519  -2.96290
   D44        0.70791   0.00006   0.02074  -0.00543   0.01533   0.72324
   D45        1.81306  -0.00006   0.00242  -0.00013   0.00228   1.81534
   D46        1.08674  -0.00001  -0.00167   0.00071  -0.00097   1.08577
   D47       -3.08143   0.00000  -0.00162   0.00114  -0.00049  -3.08192
   D48       -1.03087   0.00000  -0.00134   0.00125  -0.00011  -1.03098
   D49       -1.01586   0.00000  -0.00201   0.00067  -0.00134  -1.01720
   D50        1.09915   0.00001  -0.00196   0.00110  -0.00085   1.09830
   D51       -3.13347   0.00001  -0.00168   0.00121  -0.00048  -3.13395
   D52       -3.10501  -0.00001  -0.00184   0.00063  -0.00120  -3.10622
   D53       -0.99000   0.00000  -0.00179   0.00106  -0.00072  -0.99072
   D54        1.06056   0.00001  -0.00151   0.00117  -0.00034   1.06023
   D55       -1.07422   0.00000  -0.00440   0.00617   0.00178  -1.07244
   D56        1.04885   0.00000  -0.00426   0.00576   0.00150   1.05035
   D57        3.13159   0.00001  -0.00482   0.00599   0.00117   3.13276
   D58        3.08214   0.00002  -0.00417   0.00578   0.00161   3.08376
   D59       -1.07796   0.00002  -0.00404   0.00537   0.00133  -1.07663
   D60        1.00477   0.00003  -0.00460   0.00560   0.00101   1.00578
   D61        1.05420  -0.00001  -0.00493   0.00560   0.00067   1.05487
   D62       -3.10591  -0.00002  -0.00480   0.00519   0.00039  -3.10552
   D63       -1.02317  -0.00001  -0.00536   0.00542   0.00006  -1.02311
   D64       -1.02583   0.00000   0.01586   0.00516   0.02104  -1.00480
   D65        2.07425   0.00012   0.01438   0.00753   0.02191   2.09616
   D66        3.11747  -0.00002   0.01510   0.00535   0.02047   3.13794
   D67       -0.06563   0.00011   0.01363   0.00772   0.02134  -0.04429
   D68        1.05915   0.00001   0.01695   0.00539   0.02235   1.08150
   D69       -2.12395   0.00013   0.01548   0.00775   0.02323  -2.10073
   D70       -3.01022  -0.00013   0.00170   0.00019   0.00194  -3.00828
   D71        0.09018   0.00000   0.00024   0.00254   0.00282   0.09300
   D72       -0.03276   0.00004  -0.00140   0.00035  -0.00104  -0.03380
   D73        2.31425   0.00001  -0.00502  -0.00314  -0.00818   2.30607
   D74       -1.05230   0.00000   0.00056  -0.00042   0.00015  -1.05215
   D75        1.07851  -0.00002   0.00047  -0.00074  -0.00026   1.07824
   D76        3.10086  -0.00001   0.00029  -0.00075  -0.00045   3.10041
   D77       -3.13318   0.00001   0.00049  -0.00039   0.00009  -3.13309
   D78       -1.00238  -0.00001   0.00040  -0.00071  -0.00032  -1.00270
   D79        1.01998   0.00000   0.00022  -0.00071  -0.00051   1.01946
   D80        1.05528   0.00001   0.00058  -0.00032   0.00027   1.05555
   D81       -3.09710  -0.00001   0.00049  -0.00063  -0.00014  -3.09725
   D82       -1.07475   0.00000   0.00031  -0.00064  -0.00033  -1.07508
   D83        0.48112  -0.00005  -0.00109  -0.00350  -0.00462   0.47650
   D84       -2.68848  -0.00010  -0.00054  -0.00652  -0.00709  -2.69557
   D85       -1.64636  -0.00001  -0.00097  -0.00320  -0.00417  -1.65053
   D86        1.46723  -0.00006  -0.00042  -0.00622  -0.00664   1.46059
   D87        2.61029  -0.00004  -0.00077  -0.00319  -0.00397   2.60633
   D88       -0.55931  -0.00009  -0.00021  -0.00621  -0.00644  -0.56575
   D89        3.11890   0.00002  -0.00021  -0.00081  -0.00104   3.11785
   D90        0.00340  -0.00001   0.00109  -0.00090   0.00019   0.00359
   D91        0.00167   0.00006  -0.00070   0.00181   0.00109   0.00277
   D92       -3.11382   0.00003   0.00061   0.00172   0.00232  -3.11150
   D93       -3.12002  -0.00006   0.00142  -0.00168  -0.00025  -3.12027
   D94        0.00696  -0.00001   0.00028   0.00076   0.00105   0.00801
   D95        0.00024  -0.00011   0.00183  -0.00399  -0.00214  -0.00190
   D96        3.12723  -0.00006   0.00070  -0.00155  -0.00085   3.12638
   D97       -0.00303   0.00000  -0.00069   0.00103   0.00036  -0.00267
   D98       -3.11352   0.00002  -0.00285   0.00037  -0.00246  -3.11598
   D99        3.11480   0.00003  -0.00188   0.00111  -0.00078   3.11402
   D100       0.00431   0.00006  -0.00404   0.00045  -0.00359   0.00072
   D101      -0.00216   0.00011  -0.00235   0.00482   0.00247   0.00031
   D102      -3.13060   0.00003  -0.00173   0.00216   0.00042  -3.13018
   D103      -3.12914   0.00006  -0.00121   0.00237   0.00117  -3.12797
   D104       0.02561  -0.00002  -0.00059  -0.00029  -0.00088   0.02472
   D105       0.00315  -0.00007   0.00185  -0.00357  -0.00172   0.00142
   D106       3.11386  -0.00009   0.00404  -0.00292   0.00110   3.11496
   D107       3.13185   0.00001   0.00122  -0.00096   0.00027   3.13211
   D108      -0.04062  -0.00001   0.00341  -0.00031   0.00309  -0.03753
   D109      -0.07093   0.00012   0.00488   0.00164   0.00650  -0.06443
   D110      -1.68511   0.00022   0.00547   0.00049   0.00594  -1.67917
   D111       1.65533  -0.00022   0.00482   0.00300   0.00778   1.66312
   D112      -3.13467   0.00005   0.00344   0.00069   0.00412  -3.13055
   D113       3.10736   0.00015   0.00231   0.00086   0.00316   3.11053
   D114       1.49318   0.00024   0.00290  -0.00029   0.00261   1.49579
   D115      -1.44956  -0.00020   0.00225   0.00222   0.00445  -1.44511
   D116       0.04362   0.00007   0.00087  -0.00009   0.00079   0.04441
   D117      -1.06237  -0.00001   0.00018  -0.00036  -0.00016  -1.06253
   D118       3.09245  -0.00001   0.00009  -0.00029  -0.00019   3.09226
   D119       1.06584   0.00001  -0.00014  -0.00031  -0.00044   1.06540
   D120       1.04836  -0.00001   0.00019  -0.00023  -0.00005   1.04831
   D121      -1.08001  -0.00001   0.00010  -0.00016  -0.00008  -1.08008
   D122      -3.10662   0.00001  -0.00013  -0.00019  -0.00033  -3.10695
   D123       3.13843  -0.00001   0.00013  -0.00048  -0.00035   3.13808
   D124       1.01006  -0.00001   0.00004  -0.00041  -0.00037   1.00969
   D125      -1.01655   0.00001  -0.00019  -0.00044  -0.00062  -1.01717
   D126       0.17516  -0.00006  -0.00963  -0.00813  -0.01775   0.15741
   D127      -2.96761  -0.00003  -0.00951  -0.00763  -0.01714  -2.98475
   D128       2.29949  -0.00006  -0.00945  -0.00837  -0.01781   2.28168
   D129      -0.84328  -0.00003  -0.00933  -0.00787  -0.01719  -0.86048
   D130      -1.94644  -0.00007  -0.00918  -0.00829  -0.01747  -1.96391
   D131       1.19397  -0.00004  -0.00906  -0.00779  -0.01685   1.17712
   D132      -3.13630  -0.00011  -0.00005   0.00123   0.00118  -3.13511
   D133       0.01373  -0.00003   0.00213  -0.00032   0.00182   0.01555
   D134       0.00631  -0.00014  -0.00015   0.00080   0.00066   0.00696
   D135      -3.12685  -0.00005   0.00202  -0.00075   0.00130  -3.12556
   D136       3.13608   0.00007  -0.00035   0.00060   0.00025   3.13633
   D137       0.00060   0.00002  -0.00091   0.00029  -0.00062  -0.00002
   D138      -0.00643   0.00010  -0.00026   0.00099   0.00073  -0.00570
   D139       3.14127   0.00005  -0.00082   0.00067  -0.00014   3.14113
   D140      -0.00392   0.00014   0.00051  -0.00234  -0.00183  -0.00575
   D141       3.02513   0.00022   0.00698   0.00380   0.01085   3.03598
   D142       3.12997   0.00006  -0.00147  -0.00093  -0.00242   3.12755
   D143      -0.12416   0.00014   0.00500   0.00522   0.01026  -0.11390
   D144       0.00427  -0.00001   0.00059  -0.00251  -0.00191   0.00236
   D145      -3.12502  -0.00008  -0.00024  -0.00069  -0.00091  -3.12593
   D146       3.13977   0.00003   0.00115  -0.00220  -0.00105   3.13872
   D147       0.01047  -0.00003   0.00032  -0.00038  -0.00005   0.01043
   D148      -0.00026  -0.00007  -0.00067   0.00295   0.00228   0.00201
   D149      -3.02883  -0.00019  -0.00795  -0.00324  -0.01112  -3.03995
   D150       3.12919  -0.00001   0.00016   0.00116   0.00130   3.13049
   D151       0.10062  -0.00013  -0.00712  -0.00503  -0.01210   0.08852
   D152      -1.40630  -0.00005   0.00243   0.00182   0.00429  -1.40201
   D153       0.41893   0.00007   0.00443   0.00526   0.00971   0.42863
   D154       1.77012  -0.00008   0.00374   0.00089   0.00457   1.77469
   D155       3.12893  -0.00012   0.00353  -0.00289   0.00065   3.12958
   D156       1.60172   0.00007   0.01055   0.00911   0.01970   1.62142
   D157      -2.85624   0.00019   0.01255   0.01255   0.02512  -2.83112
   D158      -1.50504   0.00004   0.01186   0.00818   0.01998  -1.48506
   D159      -0.14623   0.00000   0.01165   0.00441   0.01606  -0.13017
   D160       1.92475  -0.00019  -0.00886  -0.00517  -0.01408   1.91066
   D161       0.09669  -0.00030  -0.01064  -0.00848  -0.01913   0.07756
   D162      -1.26067  -0.00015  -0.00974  -0.00402  -0.01373  -1.27440
   D163      -2.62055  -0.00007  -0.00979  -0.00047  -0.01025  -2.63079
   D164      -0.41427  -0.00009  -0.00806   0.00191  -0.00617  -0.42043
   D165      -2.24232  -0.00020  -0.00984  -0.00140  -0.01121  -2.25353
   D166       2.68350  -0.00004  -0.00894   0.00306  -0.00581   2.67769
   D167       1.32362   0.00003  -0.00899   0.00661  -0.00233   1.32130
   D168       0.93154   0.00012  -0.00079  -0.00520  -0.00599   0.92555
   D169      -2.22208   0.00016   0.00079  -0.00428  -0.00349  -2.22557
   D170       0.02545   0.00019   0.00050   0.00302   0.00352   0.02897
   D171      -3.13110   0.00010  -0.01371   0.00206  -0.01164   3.14045
   D172      -3.10476   0.00015  -0.00100   0.00215   0.00115  -3.10361
   D173       0.02187   0.00006  -0.01521   0.00119  -0.01401   0.00787
   D174      -1.01298  -0.00006  -0.00994   0.00064  -0.00929  -1.02227
   D175       1.02812  -0.00005  -0.01032   0.00064  -0.00968   1.01845
   D176      -3.13050  -0.00006  -0.01119   0.00075  -0.01044  -3.14095
   D177       2.11725  -0.00002  -0.00843   0.00151  -0.00692   2.11034
   D178      -2.12483  -0.00001  -0.00881   0.00151  -0.00730  -2.13213
   D179      -0.00027  -0.00002  -0.00969   0.00162  -0.00807  -0.00834
   D180       0.86270   0.00002  -0.01796   0.00628  -0.01167   0.85103
   D181       2.93296   0.00007   0.00001   0.00079   0.00088   2.93383
   D182       1.28043   0.00009   0.00197   0.00152   0.00350   1.28393
   D183      -1.74930   0.00003  -0.00183   0.00024  -0.00162  -1.75092
   D184      -0.25787   0.00015   0.00073   0.00085   0.00159  -0.25628
   D185      -1.65475  -0.00031  -0.00680  -0.01376  -0.02055  -1.67530
   D186       0.37680  -0.00014  -0.00504  -0.01363  -0.01867   0.35813
   D187       2.44529  -0.00017  -0.00381  -0.01356  -0.01736   2.42793
   D188       1.50179  -0.00021   0.00740  -0.01281  -0.00540   1.49639
   D189      -2.74985  -0.00005   0.00916  -0.01267  -0.00352  -2.75336
   D190      -0.68136  -0.00007   0.01039  -0.01261  -0.00221  -0.68356
   D191       0.74070  -0.00005  -0.00133   0.00692   0.00558   0.74627
   D192      -2.44837   0.00001   0.00031   0.00787   0.00819  -2.44018
   D193      -1.33049   0.00019  -0.00299   0.00811   0.00512  -1.32537
   D194       1.76363   0.00024  -0.00134   0.00907   0.00773   1.77136
   D195       2.91008  -0.00023  -0.00334   0.00678   0.00345   2.91353
   D196      -0.27899  -0.00017  -0.00169   0.00774   0.00607  -0.27292
   D197       1.20868   0.00022   0.00230   0.00313   0.00546   1.21415
   D198      -1.88228   0.00014   0.00053   0.00209   0.00264  -1.87964
   D199       0.02120  -0.00026  -0.00303  -0.00383  -0.00686   0.01434
   D200      -2.94775  -0.00021  -0.00681  -0.00166  -0.00848  -2.95623
   D201       3.11436  -0.00018  -0.00129  -0.00284  -0.00412   3.11024
   D202       0.14542  -0.00013  -0.00507  -0.00067  -0.00574   0.13967
   D203       2.00882   0.00002  -0.00116  -0.00100  -0.00210   2.00672
   D204      -2.68520  -0.00009  -0.00110   0.00004  -0.00102  -2.68622
   D205       0.30503   0.00035  -0.00202  -0.00216  -0.00416   0.30087
   D206      -1.21134   0.00011   0.00029   0.00000   0.00032  -1.21102
   D207      -2.32392  -0.00007   0.00945  -0.00278   0.00667  -2.31725
   D208      -0.23422  -0.00009   0.00896  -0.00274   0.00622  -0.22801
   D209       1.83978   0.00009   0.00889  -0.00189   0.00700   1.84679
   D210       0.98855  -0.00002   0.00564  -0.00061   0.00503   0.99358
   D211       3.07824  -0.00004   0.00515  -0.00057   0.00458   3.08282
   D212      -1.13094   0.00014   0.00508   0.00029   0.00537  -1.12557
         Item               Value     Threshold  Converged?
 Maximum Force            0.000903     0.000450     NO 
 RMS     Force            0.000135     0.000300     YES
 Maximum Displacement     0.074845     0.001800     NO 
 RMS     Displacement     0.015671     0.001200     NO 
 Predicted change in Energy=-4.615239D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.511301    3.177660   -2.503860
      2          6           0        3.938527    1.838312   -3.039005
      3          6           0        2.560725    1.527471   -2.523094
      4          6           0        2.095639    0.573958   -1.628390
      5          7           0        1.423418    2.265078   -2.887790
      6          6           0        0.334614    1.746572   -2.224858
      7          7           0        0.710156    0.721144   -1.447929
      8          6           0        5.407540    0.858636    0.578557
      9          6           0        5.921823   -0.266012    1.502941
     10          6           0        5.303026   -1.651311    1.180642
     11          6           0        3.793953   -1.628183    1.363179
     12          8           0        3.244038   -1.314449    2.452550
     13          8           0        3.072778   -1.922858    0.251663
     14          6           0        0.123438    4.962118    2.846123
     15          6           0       -0.267621    3.793244    3.777595
     16          6           0       -0.621509    2.533291    3.030711
     17          6           0       -0.234591    2.035643    1.795039
     18          7           0       -1.473479    1.550393    3.560175
     19          6           0       -1.582571    0.515054    2.663399
     20          7           0       -0.839536    0.787950    1.582823
     21          6           0       -4.441656    4.054531   -1.018730
     22          6           0       -4.852609    2.814247   -1.841911
     23          6           0       -3.899836    1.667475   -1.642772
     24          6           0       -2.855327    1.495690   -0.750016
     25          7           0       -3.922851    0.483425   -2.399543
     26          6           0       -2.915988   -0.344616   -1.961296
     27          7           0       -2.254683    0.249615   -0.962495
     28          1           0        5.520731    3.344556   -2.897962
     29          1           0        4.568937    3.165093   -1.409668
     30          1           0        3.891873    4.033925   -2.803331
     31          1           0        4.602082    1.018710   -2.742992
     32          1           0        3.936231    1.854624   -4.139020
     33          1           0        2.655837   -0.192373   -1.115709
     34          1           0        1.409246    3.044601   -3.532782
     35          1           0       -0.668019    2.127176   -2.330088
     36          1           0        4.324760    0.999092    0.690799
     37          1           0        5.617544    0.626911   -0.475236
     38          1           0        5.897835    1.811099    0.818974
     39          1           0        7.014327   -0.344351    1.416283
     40          1           0        5.694595   -0.017053    2.547214
     41          1           0        5.537728   -1.956395    0.155411
     42          1           0        5.720587   -2.398412    1.868943
     43          1           0        0.998589    4.706991    2.235812
     44          1           0        0.379129    5.848878    3.436966
     45          1           0       -0.701316    5.225328    2.172607
     46          1           0        0.564826    3.588517    4.466711
     47          1           0       -1.119566    4.097332    4.403280
     48          1           0        0.437757    2.465100    1.071217
     49          1           0       -1.925603    1.592580    4.464933
     50          1           0       -2.176868   -0.377001    2.790412
     51          1           0       -4.436803    3.833574    0.055552
     52          1           0       -3.443345    4.408165   -1.304145
     53          1           0       -5.150710    4.872518   -1.186697
     54          1           0       -4.896943    3.081514   -2.908295
     55          1           0       -5.870130    2.509693   -1.554962
     56          1           0       -2.507265    2.163562    0.017810
     57          1           0       -4.571028    0.274633   -3.148685
     58          1           0       -2.679493   -1.316227   -2.361400
     59          8           0        0.772203   -1.430500    0.850221
     60          1           0        0.914706   -1.160987    1.782102
     61          1           0        1.973893   -1.742827    0.451483
     62          6           0       -3.205637   -3.082877    1.138483
     63          8           0       -2.674520   -2.114540    1.744785
     64          7           0       -2.456392   -4.039689    0.490441
     65          6           0       -0.996831   -4.031335    0.482078
     66          6           0       -0.389304   -3.372102   -0.763702
     67          8           0       -0.869172   -2.284453   -1.233298
     68          7           0        0.698422   -3.975730   -1.288436
     69          1           0       -0.643485   -3.423466    1.324240
     70          1           0       -0.621921   -5.054483    0.607205
     71          1           0       -2.938475   -4.796174    0.020583
     72          1           0        1.038568   -4.822851   -0.845004
     73          6           0        1.548103   -3.376933   -2.334989
     74          1           0        1.739229   -4.108800   -3.126953
     75          1           0        1.023018   -2.516007   -2.752814
     76          1           0        2.491441   -3.041110   -1.889857
     77          6           0       -4.714384   -3.268532    1.090972
     78          1           0       -5.097729   -3.347450    2.114387
     79          1           0       -5.170740   -2.380597    0.639441
     80          1           0       -5.026482   -4.154728    0.528379
     81         29           0       -0.594156   -0.439165   -0.066063
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0950368      0.0741111      0.0630265
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5158.8616345575 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34003 LenP2D=  123342.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994   -0.001406    0.001139    0.002950 Ang=  -0.40 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 DSYEVD-2 returned Info=      146743 IAlg= 4 N=   441 NDim=   441 NE2=       74732 trying  DSYEV.
 SCF Done:  E(UB3LYP) =  -1950.47893967     A.U. after   18 cycles
            NFock= 18  Conv=0.25D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   34003 LenP2D=  123342.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000068576    0.000080401    0.000076517
      3        6          -0.000166388   -0.000153265    0.000189879
      4        6          -0.000029800    0.000100310   -0.000019570
      5        7           0.000152523    0.000253596   -0.000172532
      6        6          -0.000137841   -0.000391366    0.000340059
      7        7           0.000025652    0.000353351   -0.000290298
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000012308    0.000046810    0.000127273
     10        6          -0.000060899    0.000066083   -0.000094353
     11        6          -0.000001907   -0.000169044    0.000005694
     12        8           0.000068736   -0.000004277   -0.000049036
     13        8           0.000354481   -0.000201760    0.000153082
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000023875    0.000062994   -0.000057512
     16        6          -0.000078867   -0.000061406   -0.000008266
     17        6           0.000031087   -0.000043151    0.000173725
     18        7          -0.000026196    0.000081272   -0.000175696
     19        6           0.000188541    0.000245864    0.000525099
     20        7           0.000108092   -0.000059168   -0.000414053
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000037435    0.000040488    0.000109510
     23        6           0.000128729    0.000010287    0.000215020
     24        6          -0.000217717   -0.000122002   -0.000057228
     25        7           0.000046520    0.000215669    0.000050248
     26        6          -0.000073424   -0.000270032   -0.000141934
     27        7          -0.000051694    0.000189006   -0.000498701
     28        1          -0.000012563    0.000049171   -0.000035677
     29        1           0.000007894    0.000018652   -0.000063737
     30        1           0.000015788    0.000065795   -0.000013045
     31        1          -0.000027380    0.000043558   -0.000016408
     32        1           0.000019455   -0.000068701    0.000017873
     33        1          -0.000036257    0.000055219   -0.000030914
     34        1           0.000035231    0.000056647   -0.000077946
     35        1           0.000003417    0.000034983   -0.000060979
     36        1          -0.000003517   -0.000015490   -0.000000388
     37        1           0.000018344    0.000012064    0.000007283
     38        1          -0.000006653   -0.000046657    0.000001663
     39        1          -0.000003293   -0.000030069    0.000024560
     40        1          -0.000028288   -0.000002482   -0.000028750
     41        1          -0.000009023   -0.000002024    0.000003776
     42        1           0.000019274    0.000012812   -0.000056359
     43        1          -0.000000605   -0.000001189    0.000044485
     44        1          -0.000005693    0.000034984    0.000018555
     45        1           0.000005045    0.000036169    0.000026277
     46        1           0.000003762    0.000009165    0.000040716
     47        1           0.000032519   -0.000067067   -0.000024301
     48        1           0.000022985   -0.000103010   -0.000026115
     49        1           0.000018546    0.000062969   -0.000004384
     50        1           0.000000780   -0.000008031   -0.000055081
     51        1           0.000008852    0.000011432   -0.000018543
     52        1           0.000014069   -0.000015675    0.000000310
     53        1          -0.000007767   -0.000025280   -0.000010713
     54        1          -0.000027801   -0.000009967    0.000029671
     55        1           0.000039942   -0.000003532   -0.000049587
     56        1          -0.000122125   -0.000087245   -0.000065080
     57        1          -0.000021558   -0.000019899   -0.000013908
     58        1          -0.000049633    0.000012491    0.000001766
     59        8           0.000600854   -0.000363337   -0.000622955
     60        1          -0.000509684   -0.000209655    0.000127235
     61        1          -0.000710729    0.000592777    0.000011051
     62        6           0.000323637    0.001152295   -0.000518716
     63        8          -0.000510638   -0.000442619    0.000165528
     64        7           0.000915103   -0.000392712    0.000687041
     65        6          -0.001006717    0.000085729    0.000559566
     66        6          -0.000221293    0.000446167    0.000122656
     67        8           0.000376252   -0.000212011   -0.000341077
     68        7           0.000081692   -0.000014208   -0.000450432
     69        1           0.000540532   -0.000015445   -0.000309249
     70        1           0.000192638   -0.000012471    0.000085068
     71        1          -0.000048829   -0.000297179   -0.000398130
     72        1          -0.000133951   -0.000087224    0.000167783
     73        6           0.000360072   -0.000127742    0.000489591
     74        1          -0.000169108    0.000060342   -0.000012479
     75        1          -0.000004303   -0.000017572   -0.000061513
     76        1          -0.000103847    0.000086547   -0.000216727
     77        6          -0.000119851    0.000053440    0.000035595
     78        1          -0.000071248    0.000063016   -0.000034232
     79        1          -0.000029193    0.000020894    0.000012887
     80        1           0.000014512    0.000002012   -0.000026651
     81       29           0.000082692   -0.000442081    0.001034268
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001152295 RMS     0.000228476

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000857792 RMS     0.000120123
 Search for a local minimum.
 Step number  27 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   23   24   25   26   27
 DE= -8.39D-05 DEPred=-4.62D-05 R= 1.82D+00
 TightC=F SS=  1.41D+00  RLast= 1.46D-01 DXNew= 3.4241D+00 4.3884D-01
 Trust test= 1.82D+00 RLast= 1.46D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00107   0.00162   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00230   0.00258   0.00294   0.00387   0.00442
     Eigenvalues ---    0.00534   0.00611   0.00737   0.00812   0.00828
     Eigenvalues ---    0.00835   0.01147   0.01293   0.01330   0.01405
     Eigenvalues ---    0.01435   0.01441   0.01505   0.01592   0.01733
     Eigenvalues ---    0.01791   0.01796   0.01832   0.01835   0.01866
     Eigenvalues ---    0.01960   0.01978   0.02030   0.02104   0.02172
     Eigenvalues ---    0.02254   0.02269   0.02270   0.02330   0.02372
     Eigenvalues ---    0.02480   0.02617   0.02758   0.02984   0.03087
     Eigenvalues ---    0.03438   0.03590   0.03779   0.03978   0.03997
     Eigenvalues ---    0.04134   0.04352   0.04587   0.04743   0.04793
     Eigenvalues ---    0.05179   0.05190   0.05375   0.05378   0.05388
     Eigenvalues ---    0.05398   0.05413   0.05418   0.05479   0.05509
     Eigenvalues ---    0.05519   0.05523   0.05531   0.05693   0.05900
     Eigenvalues ---    0.06726   0.06908   0.07094   0.07467   0.07490
     Eigenvalues ---    0.07691   0.07862   0.08329   0.08433   0.08973
     Eigenvalues ---    0.09131   0.09273   0.09455   0.09537   0.09824
     Eigenvalues ---    0.10455   0.11032   0.12048   0.12216   0.12567
     Eigenvalues ---    0.12652   0.12827   0.12953   0.13060   0.13343
     Eigenvalues ---    0.13419   0.13454   0.14360   0.15103   0.15862
     Eigenvalues ---    0.15946   0.15963   0.15981   0.15984   0.15994
     Eigenvalues ---    0.15999   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16001   0.16002   0.16003   0.16004   0.16007
     Eigenvalues ---    0.16012   0.16018   0.16028   0.16032   0.16052
     Eigenvalues ---    0.16106   0.16208   0.16397   0.16660   0.17182
     Eigenvalues ---    0.17760   0.18292   0.19124   0.20230   0.21295
     Eigenvalues ---    0.21682   0.21843   0.22298   0.22450   0.22750
     Eigenvalues ---    0.22822   0.22890   0.23070   0.23516   0.23696
     Eigenvalues ---    0.23779   0.24370   0.24825   0.25076   0.25132
     Eigenvalues ---    0.25361   0.25882   0.26234   0.27098   0.27469
     Eigenvalues ---    0.27978   0.28100   0.28121   0.28219   0.29823
     Eigenvalues ---    0.30339   0.30424   0.31262   0.31543   0.31691
     Eigenvalues ---    0.31868   0.33607   0.33657   0.33658   0.33664
     Eigenvalues ---    0.33671   0.33815   0.33838   0.33864   0.33899
     Eigenvalues ---    0.33913   0.33970   0.33981   0.33999   0.34033
     Eigenvalues ---    0.34047   0.34061   0.34085   0.34099   0.34121
     Eigenvalues ---    0.34167   0.34170   0.34178   0.34191   0.34209
     Eigenvalues ---    0.34230   0.34231   0.34249   0.34311   0.34650
     Eigenvalues ---    0.34800   0.35457   0.36074   0.36290   0.36329
     Eigenvalues ---    0.36365   0.36389   0.36494   0.36935   0.39266
     Eigenvalues ---    0.39516   0.40258   0.42374   0.42583   0.42807
     Eigenvalues ---    0.45148   0.45188   0.45398   0.45528   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45754   0.48465   0.48694
     Eigenvalues ---    0.49225   0.49649   0.51782   0.53474   0.54897
     Eigenvalues ---    0.54926   0.55316   0.55512   0.72108   0.78804
     Eigenvalues ---    0.795111000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-1.75103096D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.51753    0.44214   -1.37463    0.08963    0.32532
 Iteration  1 RMS(Cart)=  0.02121694 RMS(Int)=  0.00017776
 Iteration  2 RMS(Cart)=  0.00019973 RMS(Int)=  0.00002673
 New curvilinear step failed, DQL= 2.35D-06 SP=-1.59D-02.
 ITry= 1 IFail=1 DXMaxC= 1.02D-01 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02024828 RMS(Int)=  0.00016187
 Iteration  2 RMS(Cart)=  0.00018272 RMS(Int)=  0.00002630
 New curvilinear step failed, DQL= 2.17D-06 SP=-1.43D-02.
 ITry= 2 IFail=1 DXMaxC= 9.72D-02 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01928772 RMS(Int)=  0.00014685
 Iteration  2 RMS(Cart)=  0.00016687 RMS(Int)=  0.00002594
 New curvilinear step failed, DQL= 2.03D-06 SP=-7.18D-03.
 ITry= 3 IFail=1 DXMaxC= 9.21D-02 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01833655 RMS(Int)=  0.00013272
 Iteration  2 RMS(Cart)=  0.00015216 RMS(Int)=  0.00002563
 New curvilinear step failed, DQL= 1.91D-06 SP=-9.57D-03.
 ITry= 4 IFail=1 DXMaxC= 8.70D-02 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01739639 RMS(Int)=  0.00011949
 Iteration  2 RMS(Cart)=  0.00013853 RMS(Int)=  0.00002537
 New curvilinear step failed, DQL= 1.80D-06 SP=-1.78D-02.
 ITry= 5 IFail=1 DXMaxC= 8.19D-02 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01646912 RMS(Int)=  0.00010717
 Iteration  2 RMS(Cart)=  0.00012599 RMS(Int)=  0.00002516
 Iteration  3 RMS(Cart)=  0.00000011 RMS(Int)=  0.00002516
 ITry= 6 IFail=0 DXMaxC= 7.82D-02 DCOld= 1.00D+10 DXMaxT= 2.04D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00007   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00026   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166  -0.00010   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299  -0.00002   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184  -0.00008   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00004   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00008   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00004   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00012   0.00000   0.00000   0.00000   6.01582
   X21        7.85811  -0.00002   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913  -0.00001   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00000   0.00000   0.00000   0.00000  -0.89220
    R1        2.93261   0.00012   0.00012   0.00016   0.00021   2.93282
    R2        2.07192   0.00002   0.00010  -0.00006   0.00007   2.07199
    R3        2.07073  -0.00006  -0.00009  -0.00003  -0.00012   2.07061
    R4        2.07575  -0.00005  -0.00006  -0.00001  -0.00006   2.07569
    R5        2.84159  -0.00002  -0.00003  -0.00003  -0.00005   2.84154
    R6        2.06981   0.00005   0.00004  -0.00002   0.00003   2.06984
    R7        2.07896  -0.00001  -0.00002   0.00001  -0.00002   2.07894
    R8        2.62256   0.00006   0.00028  -0.00004   0.00025   2.62281
    R9        2.65272   0.00001  -0.00035   0.00006  -0.00032   2.65240
   R10        2.65491   0.00015  -0.00007   0.00007  -0.00003   2.65487
   R11        2.03874   0.00005   0.00009  -0.00007   0.00005   2.03879
   R12        2.60057  -0.00012  -0.00002  -0.00019  -0.00011   2.60046
   R13        1.91215  -0.00001  -0.00004   0.00003  -0.00002   1.91213
   R14        2.53262   0.00004  -0.00002   0.00015   0.00006   2.53268
   R15        2.03635  -0.00001  -0.00012  -0.00005  -0.00015   2.03621
   R16        4.20739   0.00000   0.00337  -0.00492   0.00091   4.20830
   R17        2.91766   0.00000   0.00017  -0.00001   0.00018   2.91784
   R18        2.07418   0.00000   0.00000  -0.00004  -0.00003   2.07415
   R19        2.07722  -0.00001  -0.00005  -0.00001  -0.00006   2.07716
   R20        2.07472   0.00004   0.00006   0.00001   0.00006   2.07479
   R21        2.93111  -0.00002  -0.00094   0.00003  -0.00092   2.93019
   R22        2.07630  -0.00001  -0.00005  -0.00001  -0.00005   2.07625
   R23        2.07364  -0.00003  -0.00017  -0.00005  -0.00019   2.07345
   R24        2.87285   0.00007   0.00044  -0.00001   0.00042   2.87328
   R25        2.06945   0.00000   0.00007  -0.00002   0.00006   2.06951
   R26        2.07550  -0.00003   0.00023   0.00001   0.00024   2.07574
   R27        2.38103  -0.00002  -0.00041   0.00000  -0.00041   2.38062
   R28        2.56502  -0.00009   0.00055  -0.00003   0.00053   2.56555
   R29        2.13789  -0.00043  -0.00418  -0.00113  -0.00475   2.13314
   R30        2.91951   0.00002   0.00027  -0.00005   0.00025   2.91976
   R31        2.07307  -0.00003  -0.00011   0.00005  -0.00011   2.07296
   R32        2.07080  -0.00001  -0.00003  -0.00003  -0.00005   2.07074
   R33        2.07278  -0.00002   0.00003  -0.00006   0.00002   2.07280
   R34        2.84751  -0.00004   0.00021  -0.00009   0.00017   2.84768
   R35        2.07850   0.00002   0.00005   0.00003   0.00007   2.07857
   R36        2.07849   0.00003   0.00003   0.00006   0.00006   2.07856
   R37        2.62137  -0.00013  -0.00026   0.00009  -0.00023   2.62114
   R38        2.65389   0.00014  -0.00013   0.00005  -0.00009   2.65380
   R39        2.65083   0.00005   0.00010   0.00011   0.00015   2.65098
   R40        2.03565   0.00004   0.00007   0.00006   0.00010   2.03575
   R41        2.59659  -0.00011   0.00031  -0.00019   0.00023   2.59682
   R42        1.91300   0.00000   0.00001   0.00003   0.00002   1.91302
   R43        2.53126   0.00036   0.00034   0.00026   0.00046   2.53172
   R44        2.03975  -0.00001  -0.00014   0.00036   0.00004   2.03979
   R45        3.91171  -0.00012   0.00099  -0.00009   0.00094   3.91265
   R46        2.91827  -0.00002  -0.00021  -0.00003  -0.00025   2.91802
   R47        2.07261  -0.00001   0.00004  -0.00006   0.00002   2.07263
   R48        2.07280  -0.00001   0.00001   0.00002   0.00004   2.07284
   R49        2.07015   0.00002   0.00003  -0.00001   0.00001   2.07016
   R50        2.84246   0.00004  -0.00034   0.00003  -0.00031   2.84215
   R51        2.07919  -0.00003  -0.00009   0.00005  -0.00006   2.07913
   R52        2.07908   0.00002   0.00007  -0.00002   0.00006   2.07914
   R53        2.61679   0.00003  -0.00017  -0.00006  -0.00016   2.61663
   R54        2.65586   0.00012   0.00016   0.00005   0.00015   2.65601
   R55        2.64469   0.00008  -0.00065   0.00001  -0.00061   2.64408
   R56        2.03245   0.00005   0.00007   0.00005   0.00009   2.03254
   R57        2.59896  -0.00008  -0.00031   0.00004  -0.00032   2.59865
   R58        1.91315  -0.00001  -0.00001   0.00000  -0.00001   1.91314
   R59        2.52689  -0.00008   0.00023   0.00005   0.00027   2.52716
   R60        2.03533   0.00002   0.00004  -0.00004   0.00002   2.03535
   R61        3.79612  -0.00003  -0.00150   0.00042  -0.00126   3.79486
   R62        1.85284   0.00027  -0.00028   0.00036  -0.00010   1.85274
   R63        2.46434   0.00037   0.00551   0.00251   0.00676   2.47109
   R64        3.62968  -0.00014   0.00066  -0.00019   0.00056   3.63024
   R65        2.38088   0.00082   0.00028   0.00004   0.00027   2.38115
   R66        2.60262  -0.00086  -0.00011  -0.00010  -0.00020   2.60243
   R67        2.87403  -0.00020   0.00024  -0.00016   0.00016   2.87419
   R68        6.09827   0.00013   0.04465   0.06077   0.07505   6.17332
   R69        2.75826   0.00040   0.00013   0.00099   0.00062   2.75888
   R70        1.91361  -0.00001  -0.00012   0.00006  -0.00009   1.91352
   R71        2.90037   0.00028   0.00158  -0.00057   0.00128   2.90165
   R72        2.07319  -0.00047  -0.00122  -0.00018  -0.00131   2.07188
   R73        2.07272  -0.00006  -0.00010   0.00006  -0.00007   2.07265
   R74        2.41543   0.00044   0.00061   0.00038   0.00081   2.41624
   R75        2.55138  -0.00003  -0.00042   0.00004  -0.00040   2.55098
   R76        4.15875   0.00022   0.00415  -0.00289   0.00274   4.16150
   R77        1.91781   0.00001   0.00001   0.00005   0.00003   1.91784
   R78        2.78745  -0.00019  -0.00010  -0.00033  -0.00027   2.78718
   R79        2.06954   0.00006   0.00017   0.00005   0.00020   2.06974
   R80        2.06273   0.00003   0.00013  -0.00004   0.00011   2.06285
   R81        2.07079   0.00000  -0.00027   0.00010  -0.00022   2.07057
   R82        2.07057  -0.00005  -0.00021   0.00012  -0.00015   2.07042
   R83        2.07058  -0.00003   0.00016  -0.00017   0.00007   2.07065
   R84        2.06945   0.00002  -0.00004   0.00002  -0.00002   2.06943
    A1        1.92541  -0.00007  -0.00022  -0.00010  -0.00027   1.92514
    A2        1.93249  -0.00001   0.00012  -0.00006   0.00009   1.93258
    A3        1.95048  -0.00005  -0.00002  -0.00016  -0.00011   1.95037
    A4        1.88835   0.00004   0.00005   0.00010   0.00010   1.88846
    A5        1.87813   0.00006  -0.00009   0.00015  -0.00002   1.87811
    A6        1.88687   0.00004   0.00017   0.00009   0.00022   1.88709
    A7        1.98044   0.00009  -0.00021   0.00005  -0.00019   1.98024
    A8        1.90606   0.00001   0.00054  -0.00009   0.00050   1.90656
    A9        1.91004  -0.00008  -0.00042  -0.00009  -0.00046   1.90958
   A10        1.88356  -0.00001   0.00004   0.00017   0.00013   1.88369
   A11        1.92219  -0.00004   0.00013  -0.00014   0.00006   1.92225
   A12        1.85729   0.00003  -0.00006   0.00009  -0.00001   1.85727
   A13        2.30539   0.00012   0.00011   0.00035   0.00027   2.30565
   A14        2.14671  -0.00010  -0.00014  -0.00034  -0.00029   2.14641
   A15        1.83071  -0.00002   0.00000   0.00003   0.00001   1.83072
   A16        1.91912  -0.00007  -0.00013  -0.00004  -0.00014   1.91897
   A17        2.24003   0.00000   0.00079   0.00008   0.00082   2.24085
   A18        2.12403   0.00006  -0.00066  -0.00004  -0.00069   2.12335
   A19        1.89429   0.00009   0.00014   0.00004   0.00016   1.89445
   A20        2.19167  -0.00004  -0.00006  -0.00001  -0.00006   2.19162
   A21        2.19721  -0.00005  -0.00009  -0.00003  -0.00010   2.19711
   A22        1.92393  -0.00003  -0.00010   0.00000  -0.00010   1.92384
   A23        2.16040   0.00000  -0.00018   0.00002  -0.00017   2.16023
   A24        2.19885   0.00002   0.00027  -0.00002   0.00026   2.19911
   A25        1.85671   0.00002   0.00009  -0.00002   0.00007   1.85678
   A26        2.21786   0.00000   0.00364   0.00082   0.00398   2.22184
   A27        2.20730  -0.00003  -0.00410  -0.00095  -0.00457   2.20273
   A28        1.93969   0.00001  -0.00006  -0.00020  -0.00016   1.93952
   A29        1.93561  -0.00002  -0.00017   0.00000  -0.00018   1.93543
   A30        1.93058   0.00003   0.00040   0.00015   0.00047   1.93105
   A31        1.88965  -0.00001   0.00035   0.00018   0.00045   1.89010
   A32        1.88298  -0.00002  -0.00031  -0.00011  -0.00036   1.88262
   A33        1.88336   0.00000  -0.00022  -0.00002  -0.00023   1.88313
   A34        1.97499  -0.00016  -0.00183  -0.00019  -0.00192   1.97306
   A35        1.91338   0.00003   0.00012   0.00002   0.00014   1.91352
   A36        1.91296   0.00005   0.00004  -0.00005   0.00001   1.91298
   A37        1.89296   0.00006   0.00098   0.00010   0.00103   1.89399
   A38        1.89416   0.00006   0.00053   0.00012   0.00058   1.89475
   A39        1.87249  -0.00004   0.00027   0.00003   0.00028   1.87277
   A40        1.93636  -0.00009  -0.00039   0.00006  -0.00038   1.93598
   A41        1.93675   0.00003   0.00084   0.00011   0.00090   1.93765
   A42        1.90248   0.00003   0.00137   0.00031   0.00153   1.90400
   A43        1.90645   0.00003  -0.00039  -0.00017  -0.00047   1.90599
   A44        1.88861   0.00002  -0.00010  -0.00005  -0.00012   1.88849
   A45        1.89201  -0.00003  -0.00137  -0.00026  -0.00150   1.89051
   A46        2.14223   0.00009   0.00057   0.00018   0.00066   2.14289
   A47        2.01062   0.00001  -0.00054  -0.00005  -0.00057   2.01005
   A48        2.12960  -0.00010  -0.00005  -0.00014  -0.00012   2.12947
   A49        1.91441  -0.00002  -0.00033  -0.00019  -0.00044   1.91397
   A50        1.94057   0.00000  -0.00007   0.00009  -0.00001   1.94056
   A51        1.92434  -0.00004  -0.00030  -0.00020  -0.00040   1.92394
   A52        1.94061  -0.00004   0.00003  -0.00013  -0.00005   1.94056
   A53        1.87760   0.00001   0.00014   0.00003   0.00017   1.87778
   A54        1.89024   0.00003   0.00020   0.00015   0.00028   1.89052
   A55        1.88845   0.00004   0.00000   0.00008   0.00003   1.88848
   A56        1.97493  -0.00003   0.00061  -0.00003   0.00060   1.97553
   A57        1.90392  -0.00003  -0.00037   0.00010  -0.00034   1.90358
   A58        1.90696   0.00001  -0.00003  -0.00019  -0.00011   1.90685
   A59        1.90992   0.00002  -0.00019   0.00005  -0.00016   1.90975
   A60        1.90840   0.00002   0.00005   0.00001   0.00005   1.90845
   A61        1.85593   0.00001  -0.00012   0.00008  -0.00008   1.85585
   A62        2.31311  -0.00016  -0.00059  -0.00001  -0.00062   2.31249
   A63        2.14221   0.00014   0.00085  -0.00011   0.00082   2.14302
   A64        1.82757   0.00002  -0.00026   0.00014  -0.00020   1.82737
   A65        1.91088   0.00003   0.00053  -0.00021   0.00043   1.91131
   A66        2.25186  -0.00006  -0.00070  -0.00008  -0.00074   2.25112
   A67        2.12012   0.00004   0.00015   0.00028   0.00029   2.12042
   A68        1.90653   0.00008   0.00021   0.00004   0.00023   1.90676
   A69        2.18797   0.00002   0.00010   0.00024   0.00022   2.18819
   A70        2.18860  -0.00010  -0.00032  -0.00030  -0.00046   2.18813
   A71        1.90598  -0.00011  -0.00009  -0.00006  -0.00013   1.90585
   A72        2.20140   0.00011  -0.00143   0.00021  -0.00131   2.20009
   A73        2.17574   0.00001   0.00150  -0.00017   0.00143   2.17717
   A74        1.87380  -0.00001  -0.00039   0.00010  -0.00033   1.87348
   A75        2.21014   0.00012   0.00122   0.00031   0.00135   2.21149
   A76        2.19886  -0.00011  -0.00090  -0.00043  -0.00103   2.19784
   A77        1.94066  -0.00003  -0.00029   0.00002  -0.00027   1.94039
   A78        1.94167   0.00001   0.00022  -0.00007   0.00018   1.94185
   A79        1.92381   0.00001   0.00019  -0.00002   0.00019   1.92401
   A80        1.89209   0.00001   0.00010   0.00009   0.00013   1.89221
   A81        1.87913   0.00001   0.00013   0.00017   0.00022   1.87936
   A82        1.88437  -0.00002  -0.00036  -0.00019  -0.00046   1.88391
   A83        1.95323   0.00008  -0.00086  -0.00011  -0.00086   1.95238
   A84        1.90950  -0.00003   0.00025  -0.00027   0.00010   1.90960
   A85        1.90647  -0.00001   0.00005   0.00034   0.00020   1.90667
   A86        1.91669  -0.00003   0.00032  -0.00009   0.00026   1.91694
   A87        1.91798  -0.00001   0.00020   0.00019   0.00028   1.91826
   A88        1.85747   0.00000   0.00009  -0.00006   0.00007   1.85753
   A89        2.28859   0.00009  -0.00054  -0.00033  -0.00064   2.28794
   A90        2.16597  -0.00005   0.00052   0.00034   0.00063   2.16659
   A91        1.82863  -0.00003   0.00003  -0.00001   0.00002   1.82865
   A92        1.91378  -0.00004  -0.00003   0.00008   0.00002   1.91380
   A93        2.24892   0.00002  -0.00047   0.00015  -0.00040   2.24852
   A94        2.12045   0.00002   0.00050  -0.00025   0.00037   2.12081
   A95        1.90040   0.00002  -0.00004  -0.00002  -0.00004   1.90036
   A96        2.19283  -0.00002  -0.00013  -0.00003  -0.00015   2.19268
   A97        2.18995   0.00000   0.00017   0.00004   0.00019   2.19014
   A98        1.90977   0.00002  -0.00019   0.00002  -0.00013   1.90964
   A99        2.19631   0.00004   0.00077   0.00016   0.00083   2.19714
   A100       2.17702  -0.00005  -0.00057  -0.00015  -0.00067   2.17636
   A101       1.87216   0.00004   0.00022  -0.00005   0.00015   1.87231
   A102       2.20471  -0.00022   0.00544  -0.00121   0.00485   2.20957
   A103       2.20156   0.00019  -0.00433   0.00159  -0.00374   2.19782
   A104       1.79519  -0.00035   0.00061  -0.00256  -0.00061   1.79458
   A105       1.99865   0.00004  -0.00069  -0.00021  -0.00077   1.99788
   A106       2.25657   0.00037  -0.00232  -0.00087  -0.00276   2.25381
   A107       2.13064  -0.00019   0.00105  -0.00051   0.00069   2.13134
   A108       2.12592   0.00023  -0.00018   0.00020  -0.00004   2.12588
   A109       2.02659  -0.00004  -0.00082   0.00028  -0.00064   2.02595
   A110       1.98312   0.00019  -0.00884  -0.00845  -0.01311   1.97001
   A111       2.14447  -0.00023  -0.00125   0.00033  -0.00115   2.14332
   A112       2.06955   0.00017   0.00026  -0.00011   0.00025   2.06979
   A113       2.06879   0.00007   0.00058  -0.00015   0.00054   2.06934
   A114       1.98551  -0.00003  -0.00371   0.00068  -0.00346   1.98205
   A115       1.89741  -0.00029  -0.00079  -0.00086  -0.00118   1.89623
   A116       1.91326  -0.00009   0.00029   0.00037   0.00048   1.91374
   A117       1.83134   0.00027   0.00338  -0.00016   0.00333   1.83466
   A118       1.93688   0.00003  -0.00077   0.00002  -0.00073   1.93615
   A119       1.89567   0.00012   0.00193  -0.00014   0.00186   1.89754
   A120       2.11191   0.00005   0.00120  -0.00041   0.00093   2.11284
   A121       2.02899   0.00014   0.00000   0.00047   0.00026   2.02925
   A122       2.14137  -0.00020  -0.00114   0.00007  -0.00108   2.14029
   A123       2.06204  -0.00047  -0.00607   0.00091  -0.00553   2.05651
   A124       2.06394  -0.00001   0.00000  -0.00032  -0.00014   2.06380
   A125       2.16317  -0.00003   0.00056  -0.00016   0.00050   2.16367
   A126       2.04406   0.00003  -0.00059   0.00012  -0.00052   2.04354
   A127       1.92018   0.00000  -0.00066   0.00012  -0.00060   1.91958
   A128       1.89090   0.00007   0.00031   0.00024   0.00043   1.89133
   A129       1.90931   0.00024   0.00077   0.00017   0.00086   1.91017
   A130       1.91158  -0.00002  -0.00024   0.00012  -0.00018   1.91140
   A131       1.92657  -0.00025  -0.00083  -0.00067  -0.00117   1.92541
   A132       1.90487  -0.00004   0.00068   0.00003   0.00070   1.90556
   A133       1.90359  -0.00009  -0.00017   0.00029  -0.00003   1.90356
   A134       1.90406  -0.00001  -0.00055   0.00005  -0.00052   1.90353
   A135       1.97965   0.00002  -0.00007  -0.00014  -0.00015   1.97950
   A136       1.87293   0.00006   0.00009  -0.00013   0.00003   1.87296
   A137       1.89848   0.00001   0.00096  -0.00028   0.00082   1.89929
   A138       1.90221   0.00000  -0.00024   0.00021  -0.00014   1.90207
   A139       1.82854   0.00009   0.00391   0.00398   0.00587   1.83441
   A140       1.59940  -0.00005  -0.00167   0.00118  -0.00104   1.59836
   A141       1.71966  -0.00032  -0.00111   0.00132  -0.00048   1.71918
   A142       3.05786   0.00009   0.00058   0.00138   0.00129   3.05915
   A143       1.75280   0.00013   0.00066   0.00468   0.00297   1.75576
   A144       1.62504   0.00010  -0.00165  -0.00117  -0.00212   1.62292
   A145       1.58109   0.00011  -0.00254  -0.00019  -0.00260   1.57849
   A146       1.35345  -0.00013  -0.00315  -0.00457  -0.00539   1.34805
   A147       1.46614   0.00012   0.00274   0.00013   0.00283   1.46896
   A148       1.51829  -0.00007   0.00165  -0.00014   0.00161   1.51989
   A149       1.49367   0.00025   0.00011  -0.00258  -0.00120   1.49247
   A150       1.47982  -0.00002   0.00268  -0.00111   0.00222   1.48204
   A151       1.35077  -0.00010  -0.00148  -0.00417  -0.00355   1.34722
   A152       3.11783  -0.00017  -0.00509  -0.00209  -0.00620   3.11162
   A153       3.58134   0.00023   0.00457   0.00866   0.00884   3.59017
   A154       3.31906  -0.00037  -0.00279   0.00250  -0.00152   3.31754
   A155       3.31012   0.00000   0.00616   0.00123   0.00680   3.31692
   A156       3.12606  -0.00002   0.00047   0.00055   0.00071   3.12677
   A157       3.25558   0.00014  -0.00418   0.00009  -0.00410   3.25148
    D1        3.12526   0.00003   0.00023  -0.00023   0.00012   3.12537
    D2        1.02334  -0.00002  -0.00008  -0.00042  -0.00028   1.02306
    D3       -1.00338  -0.00001  -0.00008  -0.00043  -0.00028  -1.00366
    D4        1.03539   0.00004   0.00023  -0.00025   0.00010   1.03549
    D5       -1.06654  -0.00001  -0.00007  -0.00044  -0.00029  -1.06683
    D6       -3.09325   0.00000  -0.00007  -0.00046  -0.00030  -3.09355
    D7       -1.06920   0.00003  -0.00005  -0.00021  -0.00017  -1.06936
    D8        3.11206  -0.00002  -0.00036  -0.00040  -0.00056   3.11150
    D9        1.08535  -0.00001  -0.00035  -0.00042  -0.00056   1.08478
   D10       -1.91140  -0.00008  -0.00462  -0.00031  -0.00476  -1.91616
   D11        1.19580  -0.00001  -0.00613   0.00126  -0.00550   1.19030
   D12        0.20321  -0.00002  -0.00404  -0.00027  -0.00416   0.19904
   D13       -2.97279   0.00005  -0.00555   0.00130  -0.00490  -2.97769
   D14        2.22391  -0.00001  -0.00401  -0.00013  -0.00407   2.21983
   D15       -0.95209   0.00006  -0.00553   0.00144  -0.00481  -0.95689
   D16        3.11182  -0.00005   0.00045  -0.00124  -0.00018   3.11164
   D17       -0.03175  -0.00001  -0.00353   0.00000  -0.00353  -0.03528
   D18        0.00008  -0.00011   0.00176  -0.00259   0.00046   0.00054
   D19        3.13969  -0.00007  -0.00222  -0.00136  -0.00289   3.13681
   D20       -3.11890   0.00011  -0.00048   0.00195   0.00050  -3.11840
   D21        0.02623   0.00003   0.00104   0.00067   0.00138   0.02761
   D22       -0.00372   0.00016  -0.00164   0.00316  -0.00006  -0.00378
   D23        3.14141   0.00008  -0.00012   0.00188   0.00082  -3.14095
   D24        0.00364   0.00001  -0.00124   0.00106  -0.00070   0.00295
   D25       -3.08535   0.00005   0.00698   0.00398   0.00903  -3.07631
   D26       -3.13612  -0.00003   0.00244  -0.00008   0.00238  -3.13374
   D27        0.05807   0.00002   0.01065   0.00284   0.01212   0.07019
   D28        0.00626  -0.00017   0.00094  -0.00266  -0.00038   0.00588
   D29       -3.13601  -0.00004   0.00278  -0.00092   0.00233  -3.13368
   D30       -3.13889  -0.00009  -0.00058  -0.00138  -0.00127  -3.14016
   D31        0.00202   0.00004   0.00125   0.00037   0.00144   0.00347
   D32       -0.00603   0.00010   0.00017   0.00100   0.00066  -0.00538
   D33        3.08337   0.00006  -0.00773  -0.00183  -0.00861   3.07476
   D34        3.13626  -0.00003  -0.00172  -0.00080  -0.00213   3.13413
   D35       -0.05752  -0.00008  -0.00962  -0.00362  -0.01140  -0.06891
   D36        1.73703  -0.00007  -0.00702  -0.00344  -0.00878   1.72825
   D37       -2.91168   0.00003  -0.00894  -0.00415  -0.01099  -2.92267
   D38        0.11592  -0.00011  -0.00476  -0.00425  -0.00689   0.10903
   D39       -2.48112   0.00000   0.00771  -0.00238   0.00652  -2.47460
   D40       -1.38902  -0.00005  -0.00749  -0.00399  -0.00949  -1.39851
   D41       -1.34179  -0.00002   0.00262   0.00000   0.00259  -1.33920
   D42        0.29268   0.00008   0.00070  -0.00071   0.00038   0.29306
   D43       -2.96290  -0.00005   0.00488  -0.00081   0.00448  -2.95842
   D44        0.72324   0.00006   0.01735   0.00106   0.01789   0.74113
   D45        1.81534   0.00000   0.00215  -0.00054   0.00188   1.81722
   D46        1.08577   0.00000  -0.00084   0.00195   0.00013   1.08590
   D47       -3.08192   0.00000  -0.00073   0.00196   0.00025  -3.08167
   D48       -1.03098   0.00000  -0.00031   0.00197   0.00068  -1.03030
   D49       -1.01720   0.00001  -0.00113   0.00185  -0.00020  -1.01740
   D50        1.09830   0.00001  -0.00102   0.00186  -0.00009   1.09821
   D51       -3.13395   0.00001  -0.00059   0.00187   0.00034  -3.13360
   D52       -3.10622   0.00000  -0.00100   0.00178  -0.00011  -3.10633
   D53       -0.99072   0.00000  -0.00089   0.00178   0.00001  -0.99071
   D54        1.06023   0.00000  -0.00047   0.00179   0.00043   1.06066
   D55       -1.07244  -0.00001  -0.00344   0.00075  -0.00305  -1.07550
   D56        1.05035  -0.00001  -0.00362   0.00065  -0.00330   1.04706
   D57        3.13276   0.00000  -0.00394   0.00059  -0.00364   3.12912
   D58        3.08376   0.00001  -0.00309   0.00079  -0.00269   3.08107
   D59       -1.07663   0.00001  -0.00328   0.00069  -0.00293  -1.07956
   D60        1.00578   0.00002  -0.00359   0.00062  -0.00327   1.00250
   D61        1.05487  -0.00001  -0.00422   0.00064  -0.00389   1.05097
   D62       -3.10552  -0.00001  -0.00440   0.00054  -0.00414  -3.10966
   D63       -1.02311   0.00000  -0.00472   0.00048  -0.00448  -1.02759
   D64       -1.00480  -0.00001   0.01910   0.00540   0.02180  -0.98299
   D65        2.09616   0.00007   0.01846   0.00488   0.02089   2.11705
   D66        3.13794  -0.00001   0.01857   0.00534   0.02125  -3.12400
   D67       -0.04429   0.00006   0.01793   0.00482   0.02033  -0.02396
   D68        1.08150  -0.00001   0.02048   0.00578   0.02337   1.10487
   D69       -2.10073   0.00007   0.01984   0.00526   0.02246  -2.07827
   D70       -3.00828  -0.00012   0.00017  -0.00067  -0.00014  -3.00843
   D71        0.09300  -0.00004  -0.00045  -0.00118  -0.00103   0.09197
   D72       -0.03380   0.00005  -0.00089   0.00208   0.00011  -0.03369
   D73        2.30607  -0.00001  -0.00671  -0.00383  -0.00861   2.29746
   D74       -1.05215  -0.00001  -0.00053  -0.00079  -0.00090  -1.05305
   D75        1.07824  -0.00002  -0.00063  -0.00068  -0.00096   1.07728
   D76        3.10041  -0.00002  -0.00098  -0.00064  -0.00130   3.09911
   D77       -3.13309   0.00001  -0.00047  -0.00075  -0.00085  -3.13394
   D78       -1.00270   0.00000  -0.00057  -0.00064  -0.00091  -1.00361
   D79        1.01946   0.00000  -0.00092  -0.00060  -0.00125   1.01822
   D80        1.05555   0.00001  -0.00029  -0.00063  -0.00059   1.05496
   D81       -3.09725   0.00000  -0.00039  -0.00051  -0.00064  -3.09789
   D82       -1.07508   0.00000  -0.00075  -0.00047  -0.00098  -1.07606
   D83        0.47650  -0.00008  -0.00802  -0.00691  -0.01150   0.46500
   D84       -2.69557  -0.00010  -0.00837  -0.00616  -0.01148  -2.70705
   D85       -1.65053  -0.00004  -0.00782  -0.00705  -0.01135  -1.66188
   D86        1.46059  -0.00006  -0.00817  -0.00630  -0.01133   1.44925
   D87        2.60633  -0.00007  -0.00760  -0.00718  -0.01119   2.59513
   D88       -0.56575  -0.00009  -0.00795  -0.00642  -0.01118  -0.57692
   D89        3.11785  -0.00005  -0.00012  -0.00084  -0.00056   3.11729
   D90        0.00359  -0.00003   0.00045  -0.00045   0.00022   0.00381
   D91        0.00277  -0.00004   0.00017  -0.00149  -0.00060   0.00217
   D92       -3.11150  -0.00003   0.00074  -0.00111   0.00019  -3.11131
   D93       -3.12027   0.00005   0.00060   0.00187   0.00156  -3.11871
   D94        0.00801   0.00001   0.00049   0.00005   0.00052   0.00854
   D95       -0.00190   0.00004   0.00032   0.00244   0.00156  -0.00034
   D96        3.12638  -0.00001   0.00022   0.00062   0.00053   3.12691
   D97       -0.00267   0.00002  -0.00061   0.00000  -0.00060  -0.00327
   D98       -3.11598   0.00008  -0.00081   0.00049  -0.00054  -3.11652
   D99        3.11402   0.00001  -0.00114  -0.00035  -0.00133   3.11269
   D100       0.00072   0.00007  -0.00134   0.00013  -0.00127  -0.00055
   D101       0.00031  -0.00003  -0.00072  -0.00255  -0.00201  -0.00170
   D102      -3.13018  -0.00003   0.00026  -0.00103  -0.00027  -3.13046
   D103      -3.12797   0.00002  -0.00062  -0.00074  -0.00098  -3.12895
   D104       0.02472   0.00002   0.00037   0.00078   0.00076   0.02548
   D105       0.00142   0.00000   0.00081   0.00156   0.00159   0.00301
   D106       3.11496  -0.00005   0.00106   0.00109   0.00158   3.11654
   D107       3.13211   0.00000  -0.00018   0.00006  -0.00014   3.13197
   D108      -0.03753  -0.00005   0.00008  -0.00040  -0.00015  -0.03768
   D109      -0.06443   0.00007   0.00817   0.00174   0.00905  -0.05538
   D110      -1.67917   0.00008   0.01008   0.00056   0.01032  -1.66885
   D111       1.66312  -0.00023   0.00654   0.00326   0.00815   1.67126
   D112      -3.13055  -0.00001   0.00713   0.00053   0.00735  -3.12319
   D113       3.11053   0.00014   0.00792   0.00230   0.00910   3.11963
   D114       1.49579   0.00015   0.00984   0.00112   0.01036   1.50615
   D115      -1.44511  -0.00017   0.00630   0.00382   0.00819  -1.43692
   D116       0.04441   0.00006   0.00688   0.00109   0.00740   0.05181
   D117      -1.06253  -0.00001  -0.00029  -0.00002  -0.00029  -1.06282
   D118       3.09226  -0.00001  -0.00030   0.00035  -0.00011   3.09215
   D119       1.06540   0.00002  -0.00057   0.00039  -0.00036   1.06504
   D120       1.04831  -0.00001  -0.00021   0.00006  -0.00019   1.04812
   D121      -1.08008   0.00000  -0.00021   0.00043  -0.00001  -1.08010
   D122      -3.10695   0.00002  -0.00049   0.00047  -0.00026  -3.10721
   D123       3.13808  -0.00002  -0.00040  -0.00024  -0.00052   3.13756
   D124       1.00969  -0.00001  -0.00040   0.00013  -0.00034   1.00934
   D125      -1.01717   0.00001  -0.00068   0.00017  -0.00059  -1.01777
   D126       0.15741  -0.00003  -0.01432  -0.00755  -0.01809   0.13932
   D127      -2.98475  -0.00001  -0.01415  -0.00584  -0.01708  -3.00183
   D128       2.28168  -0.00004  -0.01436  -0.00803  -0.01836   2.26332
   D129      -0.86048  -0.00001  -0.01419  -0.00633  -0.01735  -0.87783
   D130      -1.96391  -0.00006  -0.01394  -0.00805  -0.01797  -1.98188
   D131       1.17712  -0.00004  -0.01377  -0.00634  -0.01696   1.16016
   D132      -3.13511  -0.00014   0.00072  -0.00174  -0.00016  -3.13527
   D133       0.01555  -0.00001   0.00122   0.00109   0.00179   0.01734
   D134       0.00696  -0.00016   0.00058  -0.00320  -0.00102   0.00594
   D135      -3.12556  -0.00003   0.00108  -0.00037   0.00093  -3.12463
   D136       3.13633   0.00004  -0.00036  -0.00054  -0.00063   3.13570
   D137      -0.00002   0.00003  -0.00067   0.00033  -0.00049  -0.00051
   D138      -0.00570   0.00006  -0.00023   0.00078   0.00016  -0.00554
   D139       3.14113   0.00005  -0.00054   0.00166   0.00030   3.14143
   D140      -0.00575   0.00021  -0.00073   0.00451   0.00153  -0.00422
   D141       3.03598   0.00026   0.01143   0.00811   0.01560   3.05158
   D142       3.12755   0.00009  -0.00119   0.00193  -0.00025   3.12730
   D143      -0.11390   0.00014   0.01097   0.00552   0.01382  -0.10008
   D144       0.00236   0.00007  -0.00022   0.00202   0.00080   0.00315
   D145      -3.12593  -0.00005  -0.00117  -0.00050  -0.00140  -3.12733
   D146       3.13872   0.00008   0.00009   0.00114   0.00066   3.13938
   D147       0.01043  -0.00004  -0.00087  -0.00138  -0.00153   0.00889
   D148       0.00201  -0.00017   0.00057  -0.00395  -0.00141   0.00060
   D149      -3.03995  -0.00019  -0.01242  -0.00733  -0.01599  -3.05594
   D150       3.13049  -0.00005   0.00152  -0.00146   0.00076   3.13125
   D151       0.08852  -0.00008  -0.01147  -0.00485  -0.01381   0.07471
   D152      -1.40201  -0.00002   0.00028   0.00275   0.00162  -1.40039
   D153       0.42863   0.00007   0.00397   0.00677   0.00734   0.43598
   D154       1.77469  -0.00006   0.00124   0.00231   0.00238   1.77707
   D155       3.12958  -0.00015  -0.00051  -0.00188  -0.00143   3.12814
   D156       1.62142   0.00003   0.01515   0.00687   0.01857   1.63999
   D157      -2.83112   0.00012   0.01885   0.01089   0.02429  -2.80683
   D158      -1.48506  -0.00001   0.01611   0.00643   0.01933  -1.46573
   D159      -0.13017  -0.00011   0.01436   0.00224   0.01551  -0.11466
   D160       1.91066  -0.00017  -0.01218  -0.00679  -0.01558   1.89508
   D161       0.07756  -0.00026  -0.01564  -0.01086  -0.02109   0.05647
   D162      -1.27440  -0.00013  -0.01274  -0.00622  -0.01586  -1.29026
   D163      -2.63079  -0.00002  -0.01106  -0.00229  -0.01224  -2.64303
   D164      -0.42043  -0.00009  -0.00923  -0.00034  -0.00936  -0.42979
   D165      -2.25353  -0.00018  -0.01269  -0.00440  -0.01487  -2.26840
   D166       2.67769  -0.00005  -0.00979   0.00023  -0.00964   2.66805
   D167       1.32130   0.00007  -0.00811   0.00417  -0.00602   1.31527
   D168       0.92555   0.00007  -0.00458  -0.00314  -0.00619   0.91936
   D169      -2.22557   0.00005   0.00081  -0.00857  -0.00350  -2.22907
   D170       0.02897   0.00013   0.00570   0.00022   0.00582   0.03478
   D171       3.14045   0.00014  -0.00742   0.00280  -0.00601   3.13444
   D172      -3.10361   0.00015   0.00060   0.00536   0.00326  -3.10035
   D173       0.00787   0.00016  -0.01252   0.00794  -0.00856  -0.00069
   D174      -1.02227  -0.00003  -0.01564   0.00105  -0.01512  -1.03739
   D175       1.01845  -0.00002  -0.01594   0.00109  -0.01540   1.00305
   D176      -3.14095   0.00000  -0.01669   0.00129  -0.01605   3.12619
   D177       2.11034  -0.00006  -0.01053  -0.00408  -0.01257   2.09777
   D178      -2.13213  -0.00004  -0.01083  -0.00404  -0.01285  -2.14498
   D179      -0.00834  -0.00003  -0.01158  -0.00384  -0.01350  -0.02184
   D180       0.85103  -0.00001  -0.01348  -0.00149  -0.01421   0.83682
   D181       2.93383   0.00006   0.00124  -0.00041   0.00110   2.93493
   D182       1.28393  -0.00004   0.00316   0.00027   0.00328   1.28721
   D183      -1.75092   0.00012  -0.00100   0.00036  -0.00085  -1.75176
   D184      -0.25628   0.00005   0.00189   0.00003   0.00191  -0.25437
   D185      -1.67530  -0.00022  -0.01511  -0.01124  -0.02069  -1.69598
   D186       0.35813  -0.00009  -0.01360  -0.01159  -0.01938   0.33874
   D187       2.42793  -0.00018  -0.01155  -0.01206  -0.01755   2.41038
   D188       1.49639  -0.00024  -0.00197  -0.01382  -0.00886   1.48753
   D189      -2.75336  -0.00011  -0.00046  -0.01417  -0.00756  -2.76093
   D190      -0.68356  -0.00019   0.00159  -0.01464  -0.00572  -0.68929
   D191       0.74627  -0.00002   0.00141   0.00598   0.00438   0.75065
   D192      -2.44018   0.00000   0.00273   0.00908   0.00727  -2.43291
   D193      -1.32537   0.00017   0.00217   0.00676   0.00556  -1.31982
   D194       1.77136   0.00019   0.00350   0.00986   0.00844   1.77980
   D195       2.91353  -0.00014  -0.00168   0.00700   0.00182   2.91536
   D196      -0.27292  -0.00012  -0.00036   0.01010   0.00471  -0.26821
   D197       1.21415   0.00025   0.00379   0.00380   0.00574   1.21988
   D198      -1.87964   0.00022   0.00234   0.00049   0.00262  -1.87701
   D199       0.01434  -0.00015  -0.00985  -0.00206  -0.01089   0.00345
   D200      -2.95623  -0.00007  -0.00994   0.00043  -0.00972  -2.96595
   D201       3.11024  -0.00013  -0.00843   0.00108  -0.00789   3.10235
   D202       0.13967  -0.00004  -0.00852   0.00357  -0.00673   0.13294
   D203       2.00672  -0.00001  -0.00111  -0.00188  -0.00206   2.00466
   D204      -2.68622  -0.00008  -0.00253  -0.00093  -0.00296  -2.68918
   D205       0.30087   0.00033  -0.00040  -0.00272  -0.00176   0.29911
   D206      -1.21102   0.00007  -0.00004  -0.00063  -0.00031  -1.21132
   D207      -2.31725  -0.00010   0.00469  -0.00215   0.00362  -2.31363
   D208      -0.22801  -0.00009   0.00419  -0.00178   0.00331  -0.22470
   D209       1.84679   0.00004   0.00565  -0.00150   0.00489   1.85168
   D210       0.99358  -0.00002   0.00456   0.00036   0.00474   0.99832
   D211       3.08282   0.00000   0.00406   0.00073   0.00442   3.08724
   D212      -1.12557   0.00013   0.00551   0.00100   0.00601  -1.11956
         Item               Value     Threshold  Converged?
 Maximum Force            0.000859     0.000450     NO 
 RMS     Force            0.000121     0.000300     YES
 Maximum Displacement     0.078189     0.001800     NO 
 RMS     Displacement     0.016495     0.001200     NO 
 Predicted change in Energy=-5.129344D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.539780    3.168794   -2.480469
      2          6           0        3.969658    1.829898   -3.019884
      3          6           0        2.588268    1.520061   -2.513118
      4          6           0        2.115492    0.563618   -1.625395
      5          7           0        1.455304    2.262797   -2.880265
      6          6           0        0.361318    1.744594   -2.225803
      7          7           0        0.729441    0.713948   -1.452179
      8          6           0        5.413565    0.830713    0.593987
      9          6           0        5.918102   -0.303620    1.512047
     10          6           0        5.290466   -1.681103    1.175983
     11          6           0        3.781252   -1.649046    1.357874
     12          8           0        3.231871   -1.320013    2.442742
     13          8           0        3.059484   -1.952866    0.248866
     14          6           0        0.143534    4.951301    2.863279
     15          6           0       -0.264865    3.783126    3.788381
     16          6           0       -0.619143    2.526393    3.036094
     17          6           0       -0.231198    2.034193    1.798700
     18          7           0       -1.472104    1.541419    3.559951
     19          6           0       -1.579212    0.509179    2.659191
     20          7           0       -0.835695    0.787316    1.579983
     21          6           0       -4.413354    4.085810   -1.020867
     22          6           0       -4.828370    2.850602   -1.849372
     23          6           0       -3.881958    1.698812   -1.650115
     24          6           0       -2.829770    1.527926   -0.766381
     25          7           0       -3.919867    0.508599   -2.396697
     26          6           0       -2.914095   -0.322030   -1.961384
     27          7           0       -2.239976    0.276117   -0.973355
     28          1           0        5.551897    3.334949   -2.868042
     29          1           0        4.590248    3.155901   -1.385989
     30          1           0        3.922962    4.025484   -2.783978
     31          1           0        4.630582    1.009446   -2.720309
     32          1           0        3.974516    1.847182   -4.119865
     33          1           0        2.669489   -0.208690   -1.114888
     34          1           0        1.446887    3.044994   -3.522094
     35          1           0       -0.639719    2.127663   -2.336351
     36          1           0        4.331351    0.976980    0.704108
     37          1           0        5.625691    0.605053   -0.460665
     38          1           0        5.908593    1.778722    0.842332
     39          1           0        7.010354   -0.388089    1.428388
     40          1           0        5.688679   -0.060920    2.557205
     41          1           0        5.523191   -1.978517    0.148019
     42          1           0        5.702040   -2.439012    1.856231
     43          1           0        1.023916    4.692020    2.262421
     44          1           0        0.397751    5.835298    3.458827
     45          1           0       -0.672195    5.220658    2.181239
     46          1           0        0.559189    3.571971    4.485656
     47          1           0       -1.121154    4.091778    4.405907
     48          1           0        0.442402    2.467150    1.078059
     49          1           0       -1.925693    1.579561    4.464169
     50          1           0       -2.173973   -0.383023    2.783132
     51          1           0       -4.413586    3.861124    0.052662
     52          1           0       -3.412110    4.434929   -1.301612
     53          1           0       -5.116954    4.908519   -1.188722
     54          1           0       -4.867611    3.121432   -2.915023
     55          1           0       -5.848471    2.550484   -1.566812
     56          1           0       -2.470720    2.199971   -0.007238
     57          1           0       -4.576663    0.297893   -3.137747
     58          1           0       -2.687725   -1.299028   -2.354191
     59          8           0        0.764111   -1.436048    0.848009
     60          1           0        0.914689   -1.157302    1.775838
     61          1           0        1.963786   -1.766181    0.445855
     62          6           0       -3.243380   -3.073045    1.133034
     63          8           0       -2.714580   -2.112667    1.754136
     64          7           0       -2.492395   -4.023025    0.477223
     65          6           0       -1.032476   -4.019645    0.483248
     66          6           0       -0.415008   -3.367822   -0.762375
     67          8           0       -0.886046   -2.278958   -1.239208
     68          7           0        0.669821   -3.980719   -1.281788
     69          1           0       -0.686825   -3.409758    1.326240
     70          1           0       -0.661830   -5.043575    0.614223
     71          1           0       -2.972854   -4.775919    0.000089
     72          1           0        1.007652   -4.824050   -0.829411
     73          6           0        1.521230   -3.396359   -2.334875
     74          1           0        1.705450   -4.136516   -3.120893
     75          1           0        1.001248   -2.535477   -2.759274
     76          1           0        2.468437   -3.064143   -1.895577
     77          6           0       -4.752240   -3.254516    1.072097
     78          1           0       -5.141537   -3.359378    2.090839
     79          1           0       -5.203948   -2.353843    0.641513
     80          1           0       -5.062545   -4.124618    0.483994
     81         29           0       -0.590720   -0.433754   -0.074068
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0949933      0.0740381      0.0629278
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5156.8171519381 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33983 LenP2D=  123301.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994   -0.001086    0.001222    0.003146 Ang=  -0.41 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47899978     A.U. after   18 cycles
            NFock= 18  Conv=0.26D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33983 LenP2D=  123301.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000068340    0.000034695    0.000047580
      3        6          -0.000233195   -0.000041730    0.000318448
      4        6           0.000049052    0.000188095   -0.000166094
      5        7           0.000193823    0.000199659   -0.000198861
      6        6          -0.000174015   -0.000310783    0.000154973
      7        7           0.000139725    0.000265769   -0.000059433
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000009197   -0.000059717   -0.000004089
     10        6           0.000057085    0.000216318   -0.000002286
     11        6          -0.000059240   -0.000258414   -0.000244382
     12        8           0.000052733    0.000071381    0.000111956
     13        8           0.000142839    0.000010370    0.000060951
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000008356    0.000066741   -0.000014935
     16        6          -0.000030716   -0.000176274   -0.000084789
     17        6          -0.000062835   -0.000068820   -0.000018330
     18        7          -0.000168410    0.000229644   -0.000083521
     19        6           0.000251136   -0.000099812    0.000446369
     20        7           0.000123579    0.000085092   -0.000127664
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000055496    0.000026786    0.000128969
     23        6           0.000067632    0.000052795    0.000095534
     24        6          -0.000188829   -0.000186586    0.000194590
     25        7           0.000046399    0.000069243   -0.000000676
     26        6           0.000009520   -0.000279276   -0.000025288
     27        7           0.000130949    0.000756893   -0.000788223
     28        1           0.000009648    0.000036561   -0.000010268
     29        1           0.000007472    0.000012942   -0.000023924
     30        1           0.000019741    0.000046392   -0.000004843
     31        1          -0.000025593    0.000000198   -0.000003377
     32        1           0.000031463   -0.000047018   -0.000000396
     33        1          -0.000043913   -0.000032778    0.000000161
     34        1           0.000029008    0.000042222   -0.000069012
     35        1          -0.000003058    0.000009297    0.000000070
     36        1          -0.000003493   -0.000002334   -0.000000630
     37        1           0.000017202    0.000010061   -0.000009226
     38        1          -0.000006988   -0.000013285    0.000003290
     39        1          -0.000004484   -0.000001334    0.000010655
     40        1          -0.000014042    0.000015546   -0.000009380
     41        1          -0.000003387   -0.000015883    0.000014443
     42        1           0.000002258   -0.000036375    0.000002406
     43        1          -0.000027690   -0.000003344    0.000013953
     44        1          -0.000013333    0.000020652    0.000008123
     45        1          -0.000004846    0.000035768    0.000026453
     46        1           0.000012842    0.000020025    0.000036688
     47        1           0.000036467   -0.000065711   -0.000029604
     48        1           0.000041303   -0.000077842   -0.000043005
     49        1          -0.000000819    0.000067992    0.000001019
     50        1           0.000069108    0.000025906   -0.000154310
     51        1          -0.000000614   -0.000001350   -0.000024631
     52        1           0.000018367   -0.000000888   -0.000008227
     53        1           0.000000697   -0.000011365   -0.000013454
     54        1          -0.000015339   -0.000020517   -0.000001408
     55        1           0.000008316    0.000003054   -0.000044748
     56        1          -0.000113291   -0.000031380   -0.000013246
     57        1          -0.000037116   -0.000016473   -0.000029093
     58        1          -0.000011551   -0.000003577   -0.000010173
     59        8           0.001030818   -0.000322531   -0.001082692
     60        1          -0.000586910   -0.000129298    0.000209569
     61        1          -0.000602297    0.000333443    0.000303584
     62        6           0.000527095    0.000645278   -0.000679831
     63        8          -0.000488876   -0.000121950   -0.000023874
     64        7           0.000620080   -0.000058328    0.001202711
     65        6          -0.000566709   -0.000151078   -0.000307446
     66        6          -0.000291806    0.000302982    0.000186238
     67        8           0.000423591    0.000025990    0.000096617
     68        7          -0.000065890    0.000109689   -0.000397339
     69        1           0.000219507   -0.000135574   -0.000126740
     70        1           0.000098420    0.000005496    0.000166707
     71        1          -0.000039617   -0.000336336   -0.000498191
     72        1          -0.000015571   -0.000010416    0.000079101
     73        6           0.000314782   -0.000104519    0.000342551
     74        1          -0.000144789    0.000024937   -0.000009737
     75        1          -0.000027938    0.000007651   -0.000002991
     76        1          -0.000106401    0.000041821   -0.000107470
     77        6          -0.000209109   -0.000086222    0.000016813
     78        1           0.000021239    0.000097794    0.000024967
     79        1          -0.000037897    0.000080420    0.000060167
     80        1           0.000027456    0.000051245    0.000029780
     81       29          -0.000437052   -0.000861367    0.001118032
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001202711 RMS     0.000234900

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000700400 RMS     0.000110215
 Search for a local minimum.
 Step number  28 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   24   25   26   27   28
 DE= -6.01D-05 DEPred=-5.13D-05 R= 1.17D+00
 TightC=F SS=  1.41D+00  RLast= 1.47D-01 DXNew= 3.4241D+00 4.4178D-01
 Trust test= 1.17D+00 RLast= 1.47D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00107   0.00166   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00230   0.00246   0.00296   0.00386   0.00444
     Eigenvalues ---    0.00529   0.00611   0.00739   0.00809   0.00835
     Eigenvalues ---    0.00849   0.01174   0.01285   0.01341   0.01405
     Eigenvalues ---    0.01411   0.01439   0.01496   0.01557   0.01712
     Eigenvalues ---    0.01758   0.01802   0.01830   0.01836   0.01869
     Eigenvalues ---    0.01958   0.01980   0.02016   0.02095   0.02169
     Eigenvalues ---    0.02254   0.02259   0.02271   0.02311   0.02342
     Eigenvalues ---    0.02509   0.02619   0.02772   0.02961   0.03095
     Eigenvalues ---    0.03425   0.03559   0.03757   0.03993   0.03997
     Eigenvalues ---    0.04140   0.04334   0.04542   0.04657   0.04781
     Eigenvalues ---    0.05164   0.05188   0.05375   0.05378   0.05388
     Eigenvalues ---    0.05397   0.05408   0.05418   0.05475   0.05506
     Eigenvalues ---    0.05520   0.05522   0.05527   0.05659   0.05886
     Eigenvalues ---    0.06736   0.06895   0.07074   0.07470   0.07480
     Eigenvalues ---    0.07675   0.07829   0.08311   0.08426   0.08962
     Eigenvalues ---    0.09128   0.09265   0.09457   0.09535   0.09782
     Eigenvalues ---    0.10394   0.10909   0.12015   0.12086   0.12504
     Eigenvalues ---    0.12623   0.12829   0.12910   0.12960   0.13336
     Eigenvalues ---    0.13406   0.13483   0.14342   0.15205   0.15860
     Eigenvalues ---    0.15942   0.15955   0.15978   0.15983   0.15993
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16001   0.16002   0.16003   0.16004   0.16007
     Eigenvalues ---    0.16010   0.16014   0.16026   0.16031   0.16050
     Eigenvalues ---    0.16093   0.16205   0.16294   0.16693   0.17222
     Eigenvalues ---    0.17549   0.18255   0.19086   0.20399   0.21280
     Eigenvalues ---    0.21677   0.21914   0.22278   0.22498   0.22772
     Eigenvalues ---    0.22837   0.22905   0.23052   0.23516   0.23699
     Eigenvalues ---    0.23799   0.24356   0.24841   0.25070   0.25297
     Eigenvalues ---    0.25386   0.25840   0.26333   0.27096   0.27468
     Eigenvalues ---    0.27981   0.28096   0.28159   0.28227   0.29808
     Eigenvalues ---    0.30324   0.30407   0.31122   0.31537   0.31612
     Eigenvalues ---    0.31785   0.33607   0.33656   0.33658   0.33664
     Eigenvalues ---    0.33671   0.33815   0.33838   0.33864   0.33899
     Eigenvalues ---    0.33912   0.33970   0.33980   0.33998   0.34032
     Eigenvalues ---    0.34033   0.34050   0.34086   0.34099   0.34120
     Eigenvalues ---    0.34166   0.34168   0.34178   0.34184   0.34206
     Eigenvalues ---    0.34229   0.34230   0.34249   0.34307   0.34537
     Eigenvalues ---    0.34655   0.35383   0.36078   0.36291   0.36329
     Eigenvalues ---    0.36361   0.36389   0.36469   0.36964   0.39263
     Eigenvalues ---    0.39559   0.40202   0.42375   0.42581   0.42780
     Eigenvalues ---    0.45145   0.45189   0.45384   0.45528   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45754   0.47915   0.48602
     Eigenvalues ---    0.49219   0.49410   0.51609   0.53441   0.54800
     Eigenvalues ---    0.54923   0.55118   0.55511   0.72092   0.77731
     Eigenvalues ---    0.795101000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-1.35436211D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.56991   -0.52761   -0.50406    0.38575    0.07601
 Iteration  1 RMS(Cart)=  0.01359597 RMS(Int)=  0.00006688
 Iteration  2 RMS(Cart)=  0.00007904 RMS(Int)=  0.00001968
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00001968
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00009   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00016   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166  -0.00004   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299  -0.00002   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00000   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695  -0.00003   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00005   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547  -0.00001   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00002   0.00000   0.00000   0.00000   6.01582
   X21        7.85811  -0.00002   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00002   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00001   0.00000   0.00000   0.00000  -0.89220
    R1        2.93282   0.00007   0.00028   0.00008   0.00039   2.93321
    R2        2.07199  -0.00001   0.00005  -0.00006  -0.00002   2.07197
    R3        2.07061  -0.00002  -0.00012   0.00002  -0.00010   2.07051
    R4        2.07569  -0.00003  -0.00010   0.00000  -0.00010   2.07559
    R5        2.84154  -0.00002  -0.00005   0.00001  -0.00003   2.84151
    R6        2.06984   0.00001   0.00003  -0.00002   0.00001   2.06985
    R7        2.07894   0.00001   0.00003   0.00000   0.00002   2.07896
    R8        2.62281  -0.00003   0.00016  -0.00013   0.00003   2.62284
    R9        2.65240   0.00008  -0.00012   0.00016   0.00004   2.65244
   R10        2.65487   0.00011   0.00016   0.00004   0.00020   2.65508
   R11        2.03879  -0.00001   0.00000  -0.00005  -0.00005   2.03874
   R12        2.60046  -0.00011  -0.00013  -0.00016  -0.00028   2.60017
   R13        1.91213   0.00000  -0.00001   0.00002   0.00001   1.91213
   R14        2.53268   0.00005   0.00006   0.00010   0.00016   2.53285
   R15        2.03621  -0.00001  -0.00007  -0.00003  -0.00010   2.03611
   R16        4.20830  -0.00013   0.00278  -0.00582  -0.00303   4.20527
   R17        2.91784   0.00000   0.00010  -0.00004   0.00004   2.91788
   R18        2.07415   0.00000  -0.00002  -0.00002  -0.00003   2.07411
   R19        2.07716   0.00001  -0.00003   0.00001  -0.00003   2.07713
   R20        2.07479   0.00002   0.00008  -0.00002   0.00007   2.07485
   R21        2.93019   0.00005  -0.00020   0.00004  -0.00017   2.93002
   R22        2.07625   0.00000  -0.00002   0.00000  -0.00002   2.07622
   R23        2.07345  -0.00001  -0.00008  -0.00003  -0.00011   2.07334
   R24        2.87328  -0.00005   0.00011  -0.00012  -0.00002   2.87326
   R25        2.06951  -0.00002  -0.00001  -0.00001  -0.00002   2.06948
   R26        2.07574  -0.00003  -0.00001   0.00001   0.00000   2.07574
   R27        2.38062   0.00011   0.00001   0.00003   0.00004   2.38066
   R28        2.56555  -0.00010  -0.00012   0.00007  -0.00006   2.56548
   R29        2.13314  -0.00019  -0.00121  -0.00115  -0.00237   2.13077
   R30        2.91976  -0.00004   0.00008  -0.00010   0.00000   2.91975
   R31        2.07296   0.00001  -0.00008   0.00008  -0.00001   2.07296
   R32        2.07074  -0.00001  -0.00004  -0.00001  -0.00005   2.07069
   R33        2.07280  -0.00003  -0.00002  -0.00007  -0.00009   2.07271
   R34        2.84768  -0.00004  -0.00004  -0.00009  -0.00013   2.84755
   R35        2.07857   0.00002   0.00006   0.00002   0.00008   2.07865
   R36        2.07856   0.00003   0.00007   0.00005   0.00012   2.07868
   R37        2.62114  -0.00002  -0.00016   0.00006  -0.00012   2.62103
   R38        2.65380   0.00016   0.00003   0.00008   0.00012   2.65392
   R39        2.65098   0.00008   0.00017   0.00010   0.00027   2.65125
   R40        2.03575   0.00003   0.00008   0.00004   0.00012   2.03586
   R41        2.59682  -0.00017  -0.00013  -0.00017  -0.00029   2.59653
   R42        1.91302   0.00000   0.00002   0.00001   0.00003   1.91305
   R43        2.53172   0.00019   0.00052   0.00007   0.00059   2.53231
   R44        2.03979   0.00005  -0.00016   0.00038   0.00022   2.04001
   R45        3.91265  -0.00007   0.00040  -0.00042  -0.00002   3.91263
   R46        2.91802  -0.00002  -0.00006   0.00002  -0.00004   2.91798
   R47        2.07263  -0.00002  -0.00001  -0.00006  -0.00007   2.07256
   R48        2.07284  -0.00001   0.00000  -0.00002   0.00000   2.07284
   R49        2.07016   0.00001   0.00002   0.00000   0.00003   2.07019
   R50        2.84215   0.00007  -0.00010   0.00004  -0.00007   2.84208
   R51        2.07913   0.00001  -0.00005   0.00008   0.00003   2.07916
   R52        2.07914   0.00000   0.00004  -0.00004  -0.00001   2.07914
   R53        2.61663   0.00008  -0.00007  -0.00013  -0.00019   2.61644
   R54        2.65601   0.00006   0.00023   0.00000   0.00024   2.65624
   R55        2.64408   0.00017  -0.00023   0.00019  -0.00004   2.64404
   R56        2.03254   0.00006   0.00003   0.00003   0.00007   2.03261
   R57        2.59865  -0.00003  -0.00012   0.00004  -0.00008   2.59857
   R58        1.91314  -0.00001  -0.00001   0.00000  -0.00001   1.91313
   R59        2.52716  -0.00008  -0.00006   0.00001  -0.00005   2.52711
   R60        2.03535   0.00000   0.00003  -0.00001   0.00002   2.03538
   R61        3.79486   0.00003  -0.00119   0.00081  -0.00038   3.79448
   R62        1.85274   0.00036   0.00028   0.00036   0.00064   1.85338
   R63        2.47109   0.00033   0.00145   0.00287   0.00432   2.47541
   R64        3.63024  -0.00037  -0.00046  -0.00045  -0.00091   3.62933
   R65        2.38115   0.00051   0.00086  -0.00015   0.00066   2.38181
   R66        2.60243  -0.00070  -0.00099   0.00002  -0.00103   2.60140
   R67        2.87419  -0.00019  -0.00041  -0.00014  -0.00055   2.87363
   R68        6.17332   0.00007   0.00388   0.05974   0.06365   6.23697
   R69        2.75888   0.00038   0.00094   0.00047   0.00138   2.76026
   R70        1.91352   0.00002  -0.00005   0.00009   0.00004   1.91356
   R71        2.90165  -0.00007   0.00057  -0.00073  -0.00019   2.90145
   R72        2.07188  -0.00013  -0.00111   0.00015  -0.00096   2.07092
   R73        2.07265  -0.00002  -0.00018   0.00011  -0.00007   2.07258
   R74        2.41624   0.00024   0.00055   0.00007   0.00065   2.41689
   R75        2.55098   0.00011  -0.00012   0.00013   0.00002   2.55100
   R76        4.16150   0.00013   0.00303  -0.00212   0.00097   4.16246
   R77        1.91784   0.00002   0.00004   0.00003   0.00007   1.91791
   R78        2.78718  -0.00016  -0.00043  -0.00019  -0.00062   2.78656
   R79        2.06974   0.00003   0.00017   0.00000   0.00017   2.06991
   R80        2.06285  -0.00002   0.00005  -0.00006  -0.00001   2.06283
   R81        2.07057   0.00005  -0.00004   0.00015   0.00010   2.07067
   R82        2.07042   0.00005  -0.00008   0.00010   0.00002   2.07044
   R83        2.07065  -0.00010  -0.00003  -0.00013  -0.00015   2.07050
   R84        2.06943   0.00003   0.00001   0.00004   0.00004   2.06947
    A1        1.92514  -0.00004  -0.00034  -0.00004  -0.00039   1.92475
    A2        1.93258  -0.00001   0.00007  -0.00012  -0.00006   1.93252
    A3        1.95037  -0.00004  -0.00025  -0.00005  -0.00031   1.95006
    A4        1.88846   0.00002   0.00011   0.00008   0.00019   1.88865
    A5        1.87811   0.00005   0.00022   0.00012   0.00035   1.87846
    A6        1.88709   0.00003   0.00022   0.00002   0.00025   1.88734
    A7        1.98024   0.00008   0.00022   0.00002   0.00024   1.98049
    A8        1.90656  -0.00003   0.00029  -0.00023   0.00005   1.90661
    A9        1.90958  -0.00004  -0.00057   0.00007  -0.00050   1.90908
   A10        1.88369   0.00000   0.00025   0.00011   0.00035   1.88405
   A11        1.92225  -0.00004  -0.00024  -0.00004  -0.00028   1.92198
   A12        1.85727   0.00003   0.00007   0.00007   0.00014   1.85741
   A13        2.30565   0.00013   0.00034   0.00025   0.00059   2.30625
   A14        2.14641  -0.00010  -0.00031  -0.00017  -0.00048   2.14594
   A15        1.83072  -0.00002  -0.00003  -0.00007  -0.00010   1.83062
   A16        1.91897  -0.00002  -0.00004   0.00001  -0.00003   1.91894
   A17        2.24085  -0.00004   0.00001   0.00002   0.00003   2.24089
   A18        2.12335   0.00006   0.00002  -0.00003  -0.00001   2.12334
   A19        1.89445   0.00006   0.00010   0.00012   0.00022   1.89467
   A20        2.19162  -0.00003  -0.00002  -0.00005  -0.00008   2.19154
   A21        2.19711  -0.00004  -0.00008  -0.00007  -0.00015   2.19697
   A22        1.92384  -0.00003   0.00004  -0.00012  -0.00007   1.92376
   A23        2.16023   0.00002  -0.00015   0.00020   0.00005   2.16028
   A24        2.19911   0.00001   0.00010  -0.00008   0.00002   2.19913
   A25        1.85678   0.00000  -0.00007   0.00006  -0.00001   1.85677
   A26        2.22184  -0.00017   0.00069   0.00013   0.00084   2.22267
   A27        2.20273   0.00016  -0.00079  -0.00035  -0.00113   2.20160
   A28        1.93952   0.00000   0.00006  -0.00018  -0.00012   1.93941
   A29        1.93543   0.00000  -0.00014   0.00003  -0.00011   1.93532
   A30        1.93105   0.00001   0.00023   0.00005   0.00028   1.93134
   A31        1.89010  -0.00001   0.00001   0.00015   0.00017   1.89027
   A32        1.88262   0.00000  -0.00016  -0.00003  -0.00020   1.88242
   A33        1.88313   0.00001   0.00000  -0.00002  -0.00003   1.88310
   A34        1.97306  -0.00001  -0.00091   0.00000  -0.00093   1.97213
   A35        1.91352   0.00002   0.00009   0.00012   0.00022   1.91374
   A36        1.91298   0.00000   0.00014  -0.00017  -0.00002   1.91296
   A37        1.89399   0.00000   0.00047  -0.00003   0.00045   1.89444
   A38        1.89475   0.00000   0.00028   0.00000   0.00029   1.89504
   A39        1.87277  -0.00001  -0.00004   0.00007   0.00003   1.87280
   A40        1.93598  -0.00009  -0.00057   0.00015  -0.00042   1.93556
   A41        1.93765   0.00002   0.00017   0.00000   0.00017   1.93782
   A42        1.90400   0.00000   0.00059   0.00020   0.00080   1.90480
   A43        1.90599   0.00002  -0.00005  -0.00025  -0.00029   1.90570
   A44        1.88849   0.00005   0.00009   0.00004   0.00013   1.88863
   A45        1.89051   0.00000  -0.00024  -0.00015  -0.00040   1.89011
   A46        2.14289   0.00001   0.00031   0.00008   0.00040   2.14328
   A47        2.01005   0.00001  -0.00011  -0.00003  -0.00015   2.00990
   A48        2.12947  -0.00001  -0.00018  -0.00005  -0.00022   2.12925
   A49        1.91397  -0.00001  -0.00025  -0.00016  -0.00039   1.91358
   A50        1.94056   0.00001   0.00000   0.00009   0.00008   1.94063
   A51        1.92394  -0.00002  -0.00032  -0.00005  -0.00037   1.92357
   A52        1.94056  -0.00004  -0.00009  -0.00011  -0.00021   1.94035
   A53        1.87778  -0.00001   0.00007  -0.00008  -0.00001   1.87777
   A54        1.89052   0.00002   0.00026   0.00010   0.00037   1.89089
   A55        1.88848   0.00003   0.00009   0.00006   0.00016   1.88864
   A56        1.97553   0.00004   0.00026  -0.00017   0.00008   1.97562
   A57        1.90358  -0.00005  -0.00016   0.00011  -0.00004   1.90354
   A58        1.90685   0.00000  -0.00016  -0.00014  -0.00030   1.90655
   A59        1.90975  -0.00001  -0.00003   0.00006   0.00004   1.90979
   A60        1.90845   0.00000   0.00004   0.00005   0.00010   1.90855
   A61        1.85585   0.00001   0.00003   0.00010   0.00013   1.85598
   A62        2.31249   0.00002  -0.00022   0.00011  -0.00012   2.31237
   A63        2.14302  -0.00003   0.00035  -0.00018   0.00018   2.14320
   A64        1.82737   0.00001  -0.00014   0.00008  -0.00006   1.82731
   A65        1.91131  -0.00007   0.00030  -0.00026   0.00005   1.91136
   A66        2.25112   0.00002  -0.00046   0.00004  -0.00042   2.25070
   A67        2.12042   0.00005   0.00016   0.00022   0.00038   2.12080
   A68        1.90676   0.00007   0.00017   0.00011   0.00028   1.90705
   A69        2.18819   0.00002   0.00021   0.00012   0.00033   2.18852
   A70        2.18813  -0.00009  -0.00038  -0.00023  -0.00061   2.18752
   A71        1.90585  -0.00007   0.00001  -0.00018  -0.00018   1.90567
   A72        2.20009   0.00018  -0.00024   0.00051   0.00027   2.20036
   A73        2.17717  -0.00010   0.00022  -0.00033  -0.00011   2.17706
   A74        1.87348   0.00006  -0.00035   0.00025  -0.00009   1.87338
   A75        2.21149  -0.00002   0.00066   0.00034   0.00097   2.21246
   A76        2.19784  -0.00005  -0.00041  -0.00055  -0.00092   2.19692
   A77        1.94039   0.00000  -0.00012   0.00004  -0.00007   1.94032
   A78        1.94185  -0.00001   0.00006  -0.00009  -0.00004   1.94182
   A79        1.92401   0.00000   0.00012  -0.00008   0.00003   1.92404
   A80        1.89221   0.00001   0.00007   0.00006   0.00013   1.89235
   A81        1.87936   0.00001   0.00007   0.00020   0.00027   1.87963
   A82        1.88391   0.00000  -0.00019  -0.00013  -0.00032   1.88358
   A83        1.95238   0.00013  -0.00038  -0.00001  -0.00039   1.95199
   A84        1.90960  -0.00006  -0.00012  -0.00015  -0.00026   1.90934
   A85        1.90667   0.00000   0.00024   0.00023   0.00047   1.90714
   A86        1.91694  -0.00004   0.00006   0.00002   0.00008   1.91703
   A87        1.91826  -0.00004   0.00025  -0.00004   0.00020   1.91846
   A88        1.85753   0.00001  -0.00003  -0.00005  -0.00009   1.85745
   A89        2.28794   0.00012  -0.00032  -0.00028  -0.00060   2.28734
   A90        2.16659  -0.00011   0.00034   0.00025   0.00059   2.16718
   A91        1.82865  -0.00001  -0.00002   0.00003   0.00001   1.82866
   A92        1.91380  -0.00007  -0.00003  -0.00003  -0.00005   1.91375
   A93        2.24852   0.00008  -0.00011   0.00017   0.00006   2.24858
   A94        2.12081  -0.00001   0.00014  -0.00015  -0.00001   2.12081
   A95        1.90036   0.00003  -0.00005   0.00004  -0.00001   1.90035
   A96        2.19268  -0.00001  -0.00007   0.00000  -0.00007   2.19260
   A97        2.19014  -0.00002   0.00012  -0.00004   0.00008   2.19021
   A98        1.90964   0.00002  -0.00004  -0.00005  -0.00010   1.90954
   A99        2.19714  -0.00001   0.00037  -0.00002   0.00035   2.19749
   A100       2.17636  -0.00001  -0.00032   0.00008  -0.00024   2.17612
   A101       1.87231   0.00004   0.00015   0.00001   0.00015   1.87246
   A102       2.20957  -0.00059   0.00051  -0.00211  -0.00160   2.20796
   A103       2.19782   0.00056  -0.00025   0.00241   0.00215   2.19997
   A104       1.79458  -0.00051  -0.00219  -0.00306  -0.00522   1.78935
   A105       1.99788   0.00009  -0.00027  -0.00008  -0.00033   1.99755
   A106       2.25381   0.00051   0.00244  -0.00048   0.00200   2.25581
   A107       2.13134  -0.00032  -0.00054  -0.00021  -0.00085   2.13049
   A108       2.12588   0.00020   0.00035   0.00011   0.00050   2.12638
   A109       2.02595   0.00012   0.00020   0.00010   0.00034   2.02629
   A110       1.97001   0.00035   0.00052  -0.00780  -0.00733   1.96268
   A111       2.14332  -0.00005  -0.00182   0.00063  -0.00117   2.14215
   A112       2.06979   0.00009   0.00108  -0.00011   0.00108   2.07087
   A113       2.06934  -0.00003   0.00055  -0.00036   0.00031   2.06964
   A114       1.98205   0.00031  -0.00196   0.00104  -0.00096   1.98109
   A115       1.89623  -0.00021  -0.00195  -0.00071  -0.00263   1.89360
   A116       1.91374  -0.00017  -0.00009   0.00011   0.00003   1.91377
   A117       1.83466   0.00000   0.00160  -0.00023   0.00136   1.83602
   A118       1.93615  -0.00002   0.00079   0.00021   0.00103   1.93718
   A119       1.89754   0.00009   0.00177  -0.00054   0.00122   1.89876
   A120       2.11284  -0.00013  -0.00035  -0.00035  -0.00068   2.11216
   A121       2.02925   0.00011   0.00056   0.00051   0.00106   2.03031
   A122       2.14029   0.00002  -0.00015  -0.00014  -0.00030   2.13999
   A123       2.05651  -0.00020  -0.00318   0.00207  -0.00104   2.05547
   A124       2.06380   0.00001  -0.00031  -0.00016  -0.00047   2.06334
   A125       2.16367  -0.00009  -0.00002  -0.00031  -0.00033   2.16333
   A126       2.04354   0.00008  -0.00022   0.00031   0.00009   2.04364
   A127       1.91958   0.00006  -0.00046   0.00037  -0.00009   1.91949
   A128       1.89133   0.00003   0.00063  -0.00013   0.00050   1.89183
   A129       1.91017   0.00012   0.00109   0.00005   0.00114   1.91131
   A130       1.91140   0.00000  -0.00001   0.00014   0.00013   1.91153
   A131       1.92541  -0.00017  -0.00165  -0.00030  -0.00196   1.92345
   A132       1.90556  -0.00003   0.00045  -0.00013   0.00032   1.90589
   A133       1.90356  -0.00001  -0.00031  -0.00001  -0.00031   1.90325
   A134       1.90353   0.00002   0.00003   0.00038   0.00041   1.90394
   A135       1.97950   0.00002  -0.00015  -0.00012  -0.00027   1.97923
   A136       1.87296   0.00002   0.00022  -0.00013   0.00009   1.87304
   A137       1.89929  -0.00006   0.00014  -0.00039  -0.00025   1.89905
   A138       1.90207   0.00002   0.00009   0.00026   0.00035   1.90243
   A139       1.83441   0.00003   0.00156   0.00354   0.00512   1.83953
   A140       1.59836   0.00002  -0.00238   0.00182  -0.00051   1.59785
   A141       1.71918  -0.00023  -0.00272   0.00139  -0.00137   1.71781
   A142       3.05915   0.00008  -0.00079   0.00246   0.00171   3.06086
   A143       1.75576   0.00016   0.00070   0.00513   0.00575   1.76151
   A144       1.62292   0.00021   0.00043  -0.00105  -0.00061   1.62232
   A145       1.57849   0.00015   0.00025   0.00032   0.00063   1.57912
   A146       1.34805  -0.00006  -0.00118  -0.00443  -0.00558   1.34248
   A147       1.46896   0.00005   0.00168   0.00058   0.00227   1.47123
   A148       1.51989  -0.00011   0.00029  -0.00112  -0.00080   1.51910
   A149       1.49247   0.00016   0.00339  -0.00374  -0.00037   1.49210
   A150       1.48204  -0.00019   0.00076  -0.00108  -0.00029   1.48175
   A151       1.34722  -0.00012  -0.00105  -0.00441  -0.00544   1.34178
   A152       3.11162  -0.00016  -0.00144  -0.00160  -0.00299   3.10863
   A153       3.59017   0.00019   0.00225   0.00868   0.01087   3.60104
   A154       3.31754  -0.00021  -0.00510   0.00321  -0.00188   3.31566
   A155       3.31692  -0.00012   0.00145   0.00097   0.00238   3.31930
   A156       3.12677  -0.00011   0.00021   0.00114   0.00135   3.12811
   A157       3.25148   0.00032  -0.00031   0.00086   0.00056   3.25204
    D1        3.12537   0.00002   0.00085  -0.00037   0.00048   3.12586
    D2        1.02306  -0.00002   0.00019  -0.00036  -0.00016   1.02289
    D3       -1.00366  -0.00001   0.00027  -0.00035  -0.00008  -1.00374
    D4        1.03549   0.00002   0.00090  -0.00037   0.00053   1.03601
    D5       -1.06683  -0.00001   0.00024  -0.00036  -0.00012  -1.06695
    D6       -3.09355  -0.00001   0.00031  -0.00035  -0.00004  -3.09359
    D7       -1.06936   0.00003   0.00074  -0.00028   0.00046  -1.06890
    D8        3.11150  -0.00001   0.00008  -0.00027  -0.00019   3.11132
    D9        1.08478  -0.00001   0.00015  -0.00026  -0.00010   1.08468
   D10       -1.91616  -0.00005  -0.00116   0.00138   0.00022  -1.91594
   D11        1.19030   0.00002  -0.00071   0.00190   0.00119   1.19149
   D12        0.19904  -0.00003  -0.00049   0.00118   0.00069   0.19973
   D13       -2.97769   0.00004  -0.00004   0.00170   0.00165  -2.97603
   D14        2.21983  -0.00002  -0.00039   0.00130   0.00091   2.22074
   D15       -0.95689   0.00005   0.00006   0.00182   0.00187  -0.95502
   D16        3.11164  -0.00007   0.00051  -0.00082  -0.00032   3.11132
   D17       -0.03528   0.00002  -0.00100   0.00022  -0.00078  -0.03607
   D18        0.00054  -0.00012   0.00013  -0.00126  -0.00115  -0.00060
   D19        3.13681  -0.00004  -0.00138  -0.00022  -0.00161   3.13519
   D20       -3.11840   0.00011  -0.00029   0.00120   0.00092  -3.11748
   D21        0.02761   0.00002   0.00082   0.00049   0.00131   0.02892
   D22       -0.00378   0.00017   0.00006   0.00160   0.00167  -0.00211
   D23       -3.14095   0.00008   0.00117   0.00090   0.00207  -3.13888
   D24        0.00295   0.00004  -0.00028   0.00045   0.00019   0.00313
   D25       -3.07631   0.00005   0.00205   0.00321   0.00525  -3.07106
   D26       -3.13374  -0.00004   0.00111  -0.00050   0.00062  -3.13313
   D27        0.07019  -0.00003   0.00344   0.00225   0.00568   0.07586
   D28        0.00588  -0.00015  -0.00024  -0.00140  -0.00165   0.00423
   D29       -3.13368  -0.00007   0.00141  -0.00086   0.00054  -3.13315
   D30       -3.14016  -0.00006  -0.00136  -0.00070  -0.00204   3.14098
   D31        0.00347   0.00002   0.00030  -0.00015   0.00014   0.00361
   D32       -0.00538   0.00007   0.00032   0.00059   0.00090  -0.00447
   D33        3.07476   0.00004  -0.00184  -0.00211  -0.00399   3.07077
   D34        3.13413  -0.00001  -0.00139   0.00003  -0.00135   3.13279
   D35       -0.06891  -0.00004  -0.00354  -0.00266  -0.00624  -0.07515
   D36        1.72825  -0.00009  -0.00289  -0.00246  -0.00535   1.72290
   D37       -2.92267   0.00013  -0.00300  -0.00289  -0.00590  -2.92856
   D38        0.10903  -0.00019  -0.00269  -0.00375  -0.00646   0.10258
   D39       -2.47460   0.00001  -0.00200   0.00231   0.00029  -2.47431
   D40       -1.39851   0.00002  -0.00311  -0.00359  -0.00670  -1.40521
   D41       -1.33920  -0.00006  -0.00021   0.00080   0.00061  -1.33860
   D42        0.29306   0.00016  -0.00031   0.00037   0.00006   0.29312
   D43       -2.95842  -0.00016   0.00000  -0.00049  -0.00050  -2.95892
   D44        0.74113   0.00003   0.00068   0.00557   0.00624   0.74737
   D45        1.81722   0.00005  -0.00042  -0.00033  -0.00074   1.81648
   D46        1.08590   0.00000   0.00113   0.00109   0.00223   1.08813
   D47       -3.08167   0.00000   0.00119   0.00114   0.00233  -3.07934
   D48       -1.03030   0.00000   0.00128   0.00120   0.00249  -1.02781
   D49       -1.01740   0.00000   0.00118   0.00099   0.00217  -1.01524
   D50        1.09821   0.00001   0.00123   0.00105   0.00227   1.10048
   D51       -3.13360   0.00001   0.00133   0.00111   0.00243  -3.13117
   D52       -3.10633   0.00000   0.00112   0.00097   0.00209  -3.10424
   D53       -0.99071   0.00000   0.00118   0.00102   0.00219  -0.98852
   D54        1.06066   0.00000   0.00127   0.00108   0.00235   1.06301
   D55       -1.07550   0.00004   0.00071   0.00195   0.00266  -1.07283
   D56        1.04706   0.00001   0.00038   0.00175   0.00212   1.04918
   D57        3.12912   0.00003   0.00057   0.00169   0.00225   3.13137
   D58        3.08107   0.00002   0.00086   0.00181   0.00267   3.08374
   D59       -1.07956  -0.00001   0.00053   0.00161   0.00214  -1.07743
   D60        1.00250   0.00001   0.00071   0.00155   0.00226   1.00476
   D61        1.05097   0.00003   0.00049   0.00174   0.00223   1.05321
   D62       -3.10966   0.00000   0.00016   0.00154   0.00169  -3.10796
   D63       -1.02759   0.00002   0.00035   0.00147   0.00182  -1.02577
   D64       -0.98299  -0.00004   0.00453   0.00325   0.00777  -0.97522
   D65        2.11705   0.00005   0.00505   0.00345   0.00849   2.12554
   D66       -3.12400  -0.00002   0.00472   0.00331   0.00803  -3.11597
   D67       -0.02396   0.00007   0.00524   0.00351   0.00875  -0.01521
   D68        1.10487  -0.00006   0.00498   0.00361   0.00859   1.11346
   D69       -2.07827   0.00003   0.00550   0.00381   0.00931  -2.06896
   D70       -3.00843  -0.00001  -0.00078  -0.00030  -0.00110  -3.00952
   D71        0.09197   0.00008  -0.00025  -0.00009  -0.00037   0.09161
   D72       -0.03369   0.00002  -0.00027   0.00345   0.00318  -0.03051
   D73        2.29746   0.00002  -0.00174  -0.00218  -0.00392   2.29354
   D74       -1.05305   0.00000  -0.00109  -0.00063  -0.00173  -1.05478
   D75        1.07728  -0.00002  -0.00107  -0.00059  -0.00166   1.07562
   D76        3.09911  -0.00002  -0.00121  -0.00049  -0.00170   3.09741
   D77       -3.13394   0.00002  -0.00098  -0.00056  -0.00153  -3.13548
   D78       -1.00361   0.00000  -0.00095  -0.00051  -0.00146  -1.00507
   D79        1.01822  -0.00001  -0.00109  -0.00041  -0.00150   1.01672
   D80        1.05496   0.00002  -0.00083  -0.00053  -0.00135   1.05361
   D81       -3.09789   0.00000  -0.00080  -0.00048  -0.00128  -3.09917
   D82       -1.07606  -0.00001  -0.00094  -0.00038  -0.00132  -1.07738
   D83        0.46500  -0.00008  -0.00999  -0.00564  -0.01562   0.44938
   D84       -2.70705  -0.00014  -0.01032  -0.00560  -0.01592  -2.72297
   D85       -1.66188  -0.00004  -0.00994  -0.00571  -0.01565  -1.67753
   D86        1.44925  -0.00010  -0.01028  -0.00567  -0.01595   1.43331
   D87        2.59513  -0.00005  -0.00999  -0.00589  -0.01588   2.57925
   D88       -0.57692  -0.00011  -0.01032  -0.00585  -0.01617  -0.59310
   D89        3.11729  -0.00011   0.00012  -0.00053  -0.00041   3.11688
   D90        0.00381  -0.00004  -0.00040  -0.00065  -0.00105   0.00276
   D91        0.00217  -0.00006   0.00040  -0.00056  -0.00016   0.00202
   D92       -3.11131   0.00001  -0.00012  -0.00068  -0.00080  -3.11210
   D93       -3.11871   0.00004  -0.00026   0.00007  -0.00020  -3.11891
   D94        0.00854   0.00003  -0.00007   0.00018   0.00011   0.00865
   D95       -0.00034   0.00000  -0.00052   0.00010  -0.00042  -0.00076
   D96        3.12691  -0.00001  -0.00033   0.00022  -0.00012   3.12679
   D97       -0.00327   0.00010  -0.00014   0.00084   0.00069  -0.00258
   D98       -3.11652   0.00016   0.00293  -0.00052   0.00241  -3.11411
   D99        3.11269   0.00004   0.00032   0.00094   0.00126   3.11395
   D100      -0.00055   0.00009   0.00339  -0.00041   0.00298   0.00242
   D101      -0.00170   0.00007   0.00045   0.00042   0.00088  -0.00083
   D102      -3.13046   0.00000   0.00141   0.00045   0.00186  -3.12859
   D103      -3.12895   0.00007   0.00026   0.00030   0.00056  -3.12839
   D104       0.02548   0.00001   0.00122   0.00033   0.00155   0.02703
   D105       0.00301  -0.00010  -0.00019  -0.00076  -0.00095   0.00206
   D106       3.11654  -0.00016  -0.00322   0.00060  -0.00261   3.11393
   D107       3.13197  -0.00004  -0.00113  -0.00078  -0.00192   3.13005
   D108      -0.03768  -0.00009  -0.00416   0.00058  -0.00358  -0.04126
   D109      -0.05538   0.00001   0.00445  -0.00059   0.00390  -0.05148
   D110      -1.66885  -0.00007   0.00672  -0.00242   0.00427  -1.66458
   D111       1.67126  -0.00019   0.00176   0.00111   0.00291   1.67417
   D112      -3.12319  -0.00007   0.00517  -0.00292   0.00223  -3.12097
   D113       3.11963   0.00007   0.00807  -0.00220   0.00590   3.12553
   D114       1.50615  -0.00001   0.01034  -0.00404   0.00627   1.51242
   D115      -1.43692  -0.00013   0.00537  -0.00050   0.00491  -1.43201
   D116       0.05181  -0.00001   0.00878  -0.00453   0.00423   0.05604
   D117      -1.06282  -0.00001  -0.00050   0.00095   0.00045  -1.06236
   D118       3.09215  -0.00001  -0.00024   0.00103   0.00079   3.09294
   D119       1.06504   0.00002  -0.00027   0.00105   0.00077   1.06581
   D120       1.04812  -0.00001  -0.00046   0.00100   0.00055   1.04867
   D121      -1.08010   0.00000  -0.00020   0.00108   0.00088  -1.07921
   D122      -3.10721   0.00002  -0.00023   0.00110   0.00087  -3.10634
   D123       3.13756  -0.00002  -0.00059   0.00073   0.00014   3.13770
   D124       1.00934  -0.00001  -0.00033   0.00081   0.00047   1.00982
   D125      -1.01777   0.00001  -0.00036   0.00083   0.00046  -1.01731
   D126       0.13932   0.00001  -0.00419  -0.00545  -0.00965   0.12967
   D127      -3.00183   0.00003  -0.00304  -0.00586  -0.00891  -3.01074
   D128       2.26332  -0.00001  -0.00455  -0.00563  -0.01018   2.25313
   D129      -0.87783   0.00001  -0.00340  -0.00604  -0.00944  -0.88727
   D130      -1.98188  -0.00004  -0.00441  -0.00571  -0.01012  -1.99200
   D131       1.16016  -0.00002  -0.00326  -0.00612  -0.00938   1.15078
   D132      -3.13527  -0.00008   0.00001  -0.00045  -0.00045  -3.13572
   D133       0.01734  -0.00001  -0.00028   0.00033   0.00004   0.01738
   D134       0.00594  -0.00009  -0.00097  -0.00010  -0.00109   0.00486
   D135      -3.12463  -0.00002  -0.00126   0.00068  -0.00060  -3.12523
   D136       3.13570   0.00003  -0.00043   0.00017  -0.00025   3.13545
   D137      -0.00051   0.00003   0.00005   0.00049   0.00053   0.00002
   D138      -0.00554   0.00004   0.00046  -0.00015   0.00033  -0.00522
   D139       3.14143   0.00005   0.00094   0.00017   0.00111  -3.14065
   D140      -0.00422   0.00011   0.00114   0.00032   0.00147  -0.00275
   D141       3.05158   0.00016   0.00652   0.00422   0.01069   3.06228
   D142       3.12730   0.00004   0.00140  -0.00039   0.00102   3.12833
   D143      -0.10008   0.00009   0.00678   0.00351   0.01025  -0.08983
   D144       0.00315   0.00002   0.00023   0.00036   0.00058   0.00373
   D145      -3.12733  -0.00002  -0.00109  -0.00033  -0.00145  -3.12878
   D146       3.13938   0.00002  -0.00025   0.00004  -0.00020   3.13918
   D147       0.00889  -0.00002  -0.00156  -0.00065  -0.00223   0.00667
   D148       0.00060  -0.00008  -0.00083  -0.00041  -0.00124  -0.00064
   D149      -3.05594  -0.00005  -0.00611  -0.00400  -0.01017  -3.06611
   D150       3.13125  -0.00004   0.00048   0.00027   0.00076   3.13201
   D151       0.07471  -0.00002  -0.00480  -0.00332  -0.00817   0.06653
   D152      -1.40039   0.00000  -0.00308   0.00204  -0.00110  -1.40150
   D153       0.43598   0.00004  -0.00166   0.00566   0.00397   0.43995
   D154       1.77707  -0.00005  -0.00278   0.00136  -0.00140   1.77566
   D155       3.12814  -0.00016  -0.00390  -0.00300  -0.00687   3.12127
   D156       1.63999   0.00001   0.00324   0.00647   0.00965   1.64964
   D157      -2.80683   0.00006   0.00465   0.01009   0.01472  -2.79210
   D158      -1.46573  -0.00003   0.00354   0.00579   0.00935  -1.45639
   D159      -0.11466  -0.00014   0.00241   0.00143   0.00388  -0.11078
   D160       1.89508  -0.00016  -0.00409  -0.00705  -0.01110   1.88398
   D161       0.05647  -0.00020  -0.00555  -0.01076  -0.01631   0.04016
   D162      -1.29026  -0.00013  -0.00447  -0.00619  -0.01066  -1.30091
   D163      -2.64303   0.00000  -0.00308  -0.00209  -0.00523  -2.64826
   D164      -0.42979  -0.00005  -0.00306  -0.00046  -0.00349  -0.43328
   D165      -2.26840  -0.00009  -0.00452  -0.00417  -0.00870  -2.27711
   D166       2.66805  -0.00002  -0.00344   0.00040  -0.00305   2.66500
   D167       1.31527   0.00011  -0.00205   0.00450   0.00238   1.31765
   D168       0.91936  -0.00002  -0.00242  -0.00301  -0.00543   0.91392
   D169      -2.22907  -0.00012  -0.00173  -0.00462  -0.00634  -2.23541
   D170       0.03478   0.00001   0.00427  -0.00095   0.00335   0.03813
   D171       3.13444   0.00014   0.00645   0.00364   0.01012  -3.13863
   D172      -3.10035   0.00009   0.00362   0.00058   0.00421  -3.09614
   D173      -0.00069   0.00023   0.00580   0.00517   0.01098   0.01029
   D174      -1.03739  -0.00001  -0.00748  -0.00157  -0.00906  -1.04644
   D175       1.00305   0.00001  -0.00738  -0.00151  -0.00890   0.99415
   D176       3.12619   0.00006  -0.00735  -0.00098  -0.00833   3.11786
   D177       2.09777  -0.00010  -0.00685  -0.00308  -0.00992   2.08784
   D178      -2.14498  -0.00008  -0.00675  -0.00303  -0.00977  -2.15475
   D179      -0.02184  -0.00003  -0.00671  -0.00250  -0.00920  -0.03104
   D180       0.83682  -0.00004   0.00031  -0.00553  -0.00521   0.83161
   D181       2.93493   0.00004   0.00144  -0.00104   0.00040   2.93533
   D182       1.28721  -0.00017   0.00126  -0.00035   0.00090   1.28811
   D183      -1.75176   0.00017   0.00109   0.00052   0.00160  -1.75016
   D184      -0.25437  -0.00005   0.00123   0.00051   0.00173  -0.25264
   D185      -1.69598  -0.00006  -0.00539  -0.00996  -0.01531  -1.71129
   D186       0.33874  -0.00002  -0.00586  -0.01009  -0.01592   0.32283
   D187       2.41038  -0.00013  -0.00492  -0.01109  -0.01598   2.39440
   D188       1.48753  -0.00020  -0.00756  -0.01456  -0.02209   1.46544
   D189      -2.76093  -0.00016  -0.00802  -0.01468  -0.02270  -2.78363
   D190      -0.68929  -0.00027  -0.00709  -0.01569  -0.02276  -0.71205
   D191       0.75065   0.00000   0.00063   0.00731   0.00797   0.75862
   D192      -2.43291   0.00000   0.00203   0.00794   0.01000  -2.42292
   D193      -1.31982   0.00008   0.00305   0.00775   0.01082  -1.30899
   D194       1.77980   0.00009   0.00445   0.00838   0.01286   1.79266
   D195       2.91536  -0.00001  -0.00034   0.00841   0.00808   2.92344
   D196      -0.26821  -0.00001   0.00106   0.00904   0.01011  -0.25809
   D197       1.21988   0.00022   0.00171   0.00241   0.00418   1.22407
   D198      -1.87701   0.00021   0.00020   0.00172   0.00199  -1.87503
   D199       0.00345   0.00000  -0.00754   0.00136  -0.00619  -0.00273
   D200      -2.96595   0.00008  -0.00379   0.00249  -0.00130  -2.96725
   D201       3.10235   0.00000  -0.00613   0.00200  -0.00413   3.09822
   D202       0.13294   0.00008  -0.00237   0.00313   0.00076   0.13370
   D203       2.00466  -0.00007  -0.00038  -0.00283  -0.00327   2.00139
   D204      -2.68918  -0.00008  -0.00277  -0.00143  -0.00422  -2.69340
   D205       0.29911   0.00021   0.00229  -0.00373  -0.00145   0.29766
   D206      -1.21132   0.00000  -0.00109  -0.00045  -0.00154  -1.21286
   D207      -2.31363  -0.00010  -0.00463   0.00064  -0.00399  -2.31762
   D208      -0.22470  -0.00005  -0.00453   0.00095  -0.00358  -0.22828
   D209       1.85168   0.00000  -0.00299   0.00075  -0.00224   1.84944
   D210       0.99832  -0.00001  -0.00090   0.00180   0.00089   0.99921
   D211       3.08724   0.00004  -0.00081   0.00211   0.00130   3.08855
   D212      -1.11956   0.00009   0.00074   0.00191   0.00264  -1.11692
         Item               Value     Threshold  Converged?
 Maximum Force            0.000701     0.000450     NO 
 RMS     Force            0.000111     0.000300     YES
 Maximum Displacement     0.075263     0.001800     NO 
 RMS     Displacement     0.013625     0.001200     NO 
 Predicted change in Energy=-2.470570D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.562375    3.165762   -2.455164
      2          6           0        3.992877    1.829383   -3.002019
      3          6           0        2.608325    1.519866   -2.503802
      4          6           0        2.128622    0.561572   -1.621783
      5          7           0        1.478602    2.265023   -2.876081
      6          6           0        0.380132    1.747969   -2.228573
      7          7           0        0.741817    0.714215   -1.455912
      8          6           0        5.419708    0.807567    0.608544
      9          6           0        5.918287   -0.333704    1.521282
     10          6           0        5.283925   -1.705888    1.176693
     11          6           0        3.774359   -1.665378    1.353849
     12          8           0        3.222941   -1.330180    2.435818
     13          8           0        3.054590   -1.969731    0.243728
     14          6           0        0.159921    4.935848    2.887602
     15          6           0       -0.270232    3.768191    3.803449
     16          6           0       -0.623212    2.516255    3.042734
     17          6           0       -0.233639    2.032324    1.802660
     18          7           0       -1.476134    1.527286    3.559248
     19          6           0       -1.582222    0.501035    2.651780
     20          7           0       -0.836969    0.786282    1.575239
     21          6           0       -4.390731    4.109086   -1.012259
     22          6           0       -4.810614    2.880348   -1.847859
     23          6           0       -3.868792    1.723853   -1.654454
     24          6           0       -2.811595    1.548857   -0.777690
     25          7           0       -3.916825    0.533349   -2.400223
     26          6           0       -2.912093   -0.301566   -1.970878
     27          7           0       -2.229564    0.293829   -0.987004
     28          1           0        5.576588    3.331381   -2.837420
     29          1           0        4.607481    3.148978   -1.360556
     30          1           0        3.948131    4.024143   -2.758920
     31          1           0        4.651191    1.006921   -2.702194
     32          1           0        4.003286    1.850959   -4.101897
     33          1           0        2.678065   -0.213706   -1.110916
     34          1           0        1.475023    3.047945   -3.517077
     35          1           0       -0.619611    2.132671   -2.344527
     36          1           0        4.338476    0.959629    0.720270
     37          1           0        5.629765    0.585163   -0.447196
     38          1           0        5.920262    1.751764    0.860465
     39          1           0        7.010209   -0.422856    1.438339
     40          1           0        5.688853   -0.095364    2.567380
     41          1           0        5.517854   -1.999746    0.147994
     42          1           0        5.688663   -2.470004    1.854092
     43          1           0        1.047794    4.672354    2.299745
     44          1           0        0.410688    5.816503    3.489482
     45          1           0       -0.643654    5.212144    2.194084
     46          1           0        0.542307    3.548987    4.511736
     47          1           0       -1.132909    4.081838    4.409577
     48          1           0        0.440051    2.471047    1.085506
     49          1           0       -1.930821    1.558900    4.463182
     50          1           0       -2.177958   -0.391625    2.768524
     51          1           0       -4.391849    3.878138    0.059900
     52          1           0       -3.388166    4.455907   -1.291118
     53          1           0       -5.090902    4.935651   -1.175552
     54          1           0       -4.847945    3.157543   -2.911955
     55          1           0       -5.832158    2.582719   -1.567905
     56          1           0       -2.444245    2.219902   -0.021589
     57          1           0       -4.578890    0.325568   -3.137392
     58          1           0       -2.693128   -1.280333   -2.363512
     59          8           0        0.760695   -1.437585    0.838025
     60          1           0        0.918174   -1.154543    1.763765
     61          1           0        1.960426   -1.777882    0.437079
     62          6           0       -3.270208   -3.071225    1.128796
     63          8           0       -2.743260   -2.115242    1.758895
     64          7           0       -2.516490   -4.014325    0.467358
     65          6           0       -1.055897   -4.009782    0.481318
     66          6           0       -0.433534   -3.363904   -0.764838
     67          8           0       -0.898981   -2.273280   -1.244052
     68          7           0        0.647306   -3.983968   -1.284081
     69          1           0       -0.718192   -3.394386    1.322865
     70          1           0       -0.685201   -5.032580    0.620444
     71          1           0       -2.993942   -4.759422   -0.024841
     72          1           0        0.982886   -4.826054   -0.827647
     73          6           0        1.500750   -3.406081   -2.338631
     74          1           0        1.683404   -4.149866   -3.121709
     75          1           0        0.983967   -2.545095   -2.766695
     76          1           0        2.449731   -3.075980   -1.901435
     77          6           0       -4.778376   -3.254646    1.063985
     78          1           0       -5.167589   -3.378099    2.080684
     79          1           0       -5.232099   -2.347811    0.648944
     80          1           0       -5.086335   -4.115449    0.461109
     81         29           0       -0.587468   -0.427037   -0.083817
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0949222      0.0739417      0.0628369
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5154.5941543237 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33968 LenP2D=  123246.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.001536    0.001022    0.002156 Ang=  -0.33 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47906208     A.U. after   16 cycles
            NFock= 16  Conv=0.52D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33968 LenP2D=  123246.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000027777   -0.000007912    0.000013618
      3        6          -0.000137843    0.000021584    0.000208744
      4        6           0.000066783    0.000128454   -0.000103175
      5        7           0.000114650    0.000067988   -0.000101939
      6        6          -0.000132869   -0.000114911   -0.000008838
      7        7           0.000046530    0.000191211    0.000006520
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000004783   -0.000066692   -0.000041039
     10        6           0.000087388    0.000139264    0.000015974
     11        6          -0.000110365   -0.000108669   -0.000142254
     12        8           0.000023899    0.000038996    0.000093035
     13        8           0.000198583    0.000032834    0.000015699
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000029540    0.000028104    0.000019980
     16        6          -0.000055755   -0.000122364   -0.000074782
     17        6          -0.000070856   -0.000031510   -0.000050735
     18        7          -0.000092823    0.000155325   -0.000005879
     19        6           0.000039391   -0.000143534    0.000168389
     20        7           0.000243009    0.000110061    0.000046478
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000038390    0.000007567    0.000056946
     23        6           0.000009004    0.000056449   -0.000011963
     24        6          -0.000123756   -0.000144255    0.000243617
     25        7           0.000032422   -0.000043495   -0.000031675
     26        6           0.000028108   -0.000197714    0.000096177
     27        7           0.000126562    0.000733878   -0.000673094
     28        1           0.000007955    0.000010173    0.000003641
     29        1           0.000003099   -0.000001655    0.000006032
     30        1           0.000008418    0.000011185    0.000006141
     31        1          -0.000008292   -0.000012425   -0.000002556
     32        1           0.000019885   -0.000010391   -0.000004869
     33        1          -0.000022682   -0.000049398    0.000001164
     34        1           0.000010393    0.000014137   -0.000030065
     35        1           0.000001893   -0.000005511    0.000024636
     36        1           0.000003898    0.000006321    0.000001949
     37        1           0.000003791    0.000002934   -0.000013540
     38        1           0.000000480    0.000017891    0.000001638
     39        1           0.000001122    0.000018907   -0.000005099
     40        1           0.000002050    0.000008621    0.000006567
     41        1           0.000001625   -0.000008504    0.000010227
     42        1          -0.000012683   -0.000040648    0.000031197
     43        1          -0.000018809   -0.000003443   -0.000001408
     44        1          -0.000006662   -0.000003102   -0.000008150
     45        1           0.000000964    0.000004259    0.000006440
     46        1           0.000020581    0.000013740    0.000025346
     47        1           0.000022379   -0.000042879   -0.000030220
     48        1           0.000023512   -0.000017249   -0.000021620
     49        1          -0.000004700    0.000022209   -0.000000870
     50        1           0.000035488    0.000053948   -0.000061162
     51        1          -0.000002225   -0.000004371   -0.000008241
     52        1           0.000008058    0.000010872   -0.000006977
     53        1           0.000004824    0.000005811   -0.000005615
     54        1           0.000000677   -0.000013371   -0.000012477
     55        1          -0.000010089    0.000003650   -0.000010547
     56        1          -0.000038411    0.000009922    0.000015541
     57        1          -0.000023348   -0.000003842   -0.000020223
     58        1           0.000014440   -0.000007368   -0.000005609
     59        8           0.000833318   -0.000375011   -0.000744665
     60        1          -0.000430276   -0.000032509    0.000116402
     61        1          -0.000501967    0.000286207    0.000176189
     62        6           0.000322392    0.000097863   -0.000384466
     63        8          -0.000179275    0.000186352   -0.000123603
     64        7           0.000085863    0.000214025    0.000819814
     65        6           0.000035715   -0.000187209   -0.000580833
     66        6          -0.000111285   -0.000023595    0.000071305
     67        8           0.000354630    0.000316464    0.000150724
     68        7          -0.000136280    0.000116206   -0.000077788
     69        1          -0.000054911   -0.000147894    0.000035442
     70        1          -0.000005589    0.000020139    0.000138191
     71        1          -0.000026665   -0.000204613   -0.000306434
     72        1           0.000041449    0.000022900    0.000000147
     73        6           0.000087999   -0.000028810    0.000055451
     74        1          -0.000044414   -0.000015333   -0.000008848
     75        1          -0.000020724    0.000015762    0.000018300
     76        1          -0.000033939   -0.000002479    0.000017730
     77        6          -0.000142924   -0.000135307   -0.000036024
     78        1           0.000046703    0.000091871    0.000042414
     79        1          -0.000023373    0.000063703    0.000067188
     80        1           0.000027940    0.000044852    0.000040450
     81       29          -0.000494091   -0.001006754    0.000827552
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001006754 RMS     0.000177056

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000518228 RMS     0.000079698
 Search for a local minimum.
 Step number  29 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   25   26   27   28   29
 DE= -6.23D-05 DEPred=-2.47D-05 R= 2.52D+00
 TightC=F SS=  1.41D+00  RLast= 1.14D-01 DXNew= 3.4241D+00 3.4340D-01
 Trust test= 2.52D+00 RLast= 1.14D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00110   0.00127   0.00229   0.00230   0.00230
     Eigenvalues ---    0.00230   0.00232   0.00296   0.00387   0.00445
     Eigenvalues ---    0.00504   0.00612   0.00740   0.00802   0.00837
     Eigenvalues ---    0.00855   0.00973   0.01291   0.01316   0.01405
     Eigenvalues ---    0.01432   0.01445   0.01511   0.01559   0.01689
     Eigenvalues ---    0.01794   0.01825   0.01829   0.01840   0.01868
     Eigenvalues ---    0.01950   0.01975   0.02019   0.02095   0.02122
     Eigenvalues ---    0.02247   0.02258   0.02279   0.02295   0.02342
     Eigenvalues ---    0.02505   0.02632   0.02769   0.02881   0.03096
     Eigenvalues ---    0.03414   0.03509   0.03772   0.03986   0.04000
     Eigenvalues ---    0.04121   0.04330   0.04541   0.04644   0.04798
     Eigenvalues ---    0.05171   0.05193   0.05378   0.05379   0.05386
     Eigenvalues ---    0.05391   0.05398   0.05417   0.05476   0.05511
     Eigenvalues ---    0.05522   0.05525   0.05530   0.05681   0.05861
     Eigenvalues ---    0.06658   0.06849   0.07126   0.07464   0.07476
     Eigenvalues ---    0.07668   0.07782   0.08303   0.08419   0.08756
     Eigenvalues ---    0.09107   0.09261   0.09292   0.09476   0.09538
     Eigenvalues ---    0.10462   0.10718   0.11771   0.12054   0.12487
     Eigenvalues ---    0.12631   0.12826   0.12855   0.12960   0.13300
     Eigenvalues ---    0.13409   0.13484   0.14201   0.15058   0.15853
     Eigenvalues ---    0.15914   0.15953   0.15981   0.15992   0.15994
     Eigenvalues ---    0.15997   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16001   0.16002   0.16003   0.16004   0.16006
     Eigenvalues ---    0.16013   0.16016   0.16028   0.16030   0.16052
     Eigenvalues ---    0.16069   0.16201   0.16212   0.16766   0.17080
     Eigenvalues ---    0.17298   0.18174   0.18999   0.20357   0.21274
     Eigenvalues ---    0.21664   0.21854   0.22240   0.22483   0.22701
     Eigenvalues ---    0.22811   0.22906   0.23052   0.23520   0.23681
     Eigenvalues ---    0.23780   0.24352   0.24751   0.25043   0.25090
     Eigenvalues ---    0.25466   0.25937   0.26477   0.27040   0.27504
     Eigenvalues ---    0.28049   0.28094   0.28209   0.28343   0.29881
     Eigenvalues ---    0.30071   0.30400   0.31024   0.31510   0.31587
     Eigenvalues ---    0.31748   0.33606   0.33656   0.33658   0.33664
     Eigenvalues ---    0.33672   0.33816   0.33838   0.33863   0.33898
     Eigenvalues ---    0.33913   0.33970   0.33981   0.33999   0.34032
     Eigenvalues ---    0.34048   0.34068   0.34085   0.34099   0.34133
     Eigenvalues ---    0.34167   0.34170   0.34178   0.34190   0.34220
     Eigenvalues ---    0.34230   0.34247   0.34274   0.34312   0.34638
     Eigenvalues ---    0.34808   0.35376   0.36070   0.36301   0.36328
     Eigenvalues ---    0.36366   0.36387   0.36446   0.36800   0.39255
     Eigenvalues ---    0.39573   0.40270   0.42389   0.42509   0.42818
     Eigenvalues ---    0.45153   0.45187   0.45376   0.45528   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45755   0.47650   0.48580
     Eigenvalues ---    0.49177   0.49447   0.51359   0.53433   0.54886
     Eigenvalues ---    0.54927   0.55030   0.55517   0.72207   0.77910
     Eigenvalues ---    0.794931000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-1.03941011D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.31156   -1.36565    0.10639   -0.12223    0.06993
 Iteration  1 RMS(Cart)=  0.02063703 RMS(Int)=  0.00015483
 Iteration  2 RMS(Cart)=  0.00024131 RMS(Int)=  0.00001606
 Iteration  3 RMS(Cart)=  0.00000015 RMS(Int)=  0.00001606
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00002   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250  -0.00001   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00002   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00000   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00005   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695  -0.00004   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00005   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547  -0.00003   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582  -0.00005   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00000   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00002   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00002   0.00000   0.00000   0.00000  -0.89220
    R1        2.93321  -0.00002   0.00052  -0.00034   0.00019   2.93340
    R2        2.07197  -0.00001  -0.00003  -0.00001  -0.00005   2.07192
    R3        2.07051   0.00001  -0.00013   0.00005  -0.00009   2.07042
    R4        2.07559  -0.00001  -0.00014   0.00004  -0.00009   2.07549
    R5        2.84151  -0.00004  -0.00004  -0.00023  -0.00025   2.84126
    R6        2.06985  -0.00001   0.00001  -0.00002  -0.00002   2.06983
    R7        2.07896   0.00001   0.00003  -0.00001   0.00002   2.07898
    R8        2.62284  -0.00008   0.00004  -0.00018  -0.00015   2.62269
    R9        2.65244   0.00007   0.00007   0.00005   0.00013   2.65257
   R10        2.65508   0.00000   0.00028  -0.00030  -0.00002   2.65506
   R11        2.03874  -0.00003  -0.00007  -0.00010  -0.00017   2.03857
   R12        2.60017  -0.00005  -0.00037  -0.00001  -0.00037   2.59980
   R13        1.91213   0.00000   0.00001   0.00000   0.00001   1.91215
   R14        2.53285   0.00003   0.00021  -0.00002   0.00020   2.53304
   R15        2.03611   0.00000  -0.00012   0.00001  -0.00012   2.03599
   R16        4.20527  -0.00012  -0.00385  -0.00089  -0.00474   4.20053
   R17        2.91788   0.00001   0.00005   0.00001   0.00006   2.91794
   R18        2.07411   0.00000  -0.00004   0.00002  -0.00002   2.07409
   R19        2.07713   0.00001  -0.00004   0.00004   0.00000   2.07713
   R20        2.07485  -0.00001   0.00009  -0.00010  -0.00001   2.07484
   R21        2.93002   0.00005  -0.00017  -0.00016  -0.00032   2.92969
   R22        2.07622   0.00000  -0.00003  -0.00001  -0.00004   2.07619
   R23        2.07334   0.00001  -0.00014   0.00001  -0.00012   2.07322
   R24        2.87326  -0.00009  -0.00005  -0.00024  -0.00028   2.87298
   R25        2.06948  -0.00001  -0.00004   0.00000  -0.00003   2.06945
   R26        2.07574  -0.00001  -0.00002   0.00009   0.00007   2.07581
   R27        2.38066   0.00008   0.00009  -0.00001   0.00008   2.38074
   R28        2.56548   0.00000  -0.00013   0.00035   0.00022   2.56571
   R29        2.13077  -0.00019  -0.00284  -0.00272  -0.00555   2.12522
   R30        2.91975  -0.00002  -0.00002   0.00004   0.00003   2.91978
   R31        2.07296   0.00001   0.00000   0.00001   0.00000   2.07295
   R32        2.07069   0.00000  -0.00007   0.00000  -0.00006   2.07063
   R33        2.07271   0.00000  -0.00012   0.00007  -0.00005   2.07266
   R34        2.84755   0.00002  -0.00019   0.00014  -0.00005   2.84750
   R35        2.07865   0.00000   0.00011  -0.00001   0.00009   2.07874
   R36        2.07868   0.00001   0.00016   0.00003   0.00019   2.07887
   R37        2.62103   0.00003  -0.00015   0.00000  -0.00017   2.62086
   R38        2.65392   0.00009   0.00017   0.00008   0.00025   2.65417
   R39        2.65125   0.00009   0.00035   0.00014   0.00048   2.65173
   R40        2.03586   0.00001   0.00016  -0.00002   0.00014   2.03600
   R41        2.59653  -0.00008  -0.00041   0.00015  -0.00025   2.59628
   R42        1.91305   0.00000   0.00003  -0.00001   0.00002   1.91307
   R43        2.53231   0.00002   0.00079  -0.00025   0.00054   2.53285
   R44        2.04001   0.00006   0.00027   0.00019   0.00046   2.04047
   R45        3.91263   0.00003  -0.00008   0.00244   0.00235   3.91498
   R46        2.91798  -0.00003  -0.00004  -0.00006  -0.00011   2.91787
   R47        2.07256  -0.00001  -0.00010   0.00000  -0.00010   2.07246
   R48        2.07284  -0.00001  -0.00001   0.00000   0.00001   2.07285
   R49        2.07019   0.00000   0.00004  -0.00003  -0.00001   2.07018
   R50        2.84208   0.00003  -0.00007  -0.00005  -0.00011   2.84198
   R51        2.07916   0.00002   0.00004   0.00005   0.00009   2.07924
   R52        2.07914  -0.00001  -0.00001  -0.00003  -0.00004   2.07910
   R53        2.61644   0.00007  -0.00025   0.00001  -0.00021   2.61622
   R54        2.65624  -0.00001   0.00032  -0.00017   0.00013   2.65638
   R55        2.64404   0.00014  -0.00002   0.00006   0.00007   2.64411
   R56        2.03261   0.00002   0.00008   0.00000   0.00009   2.03269
   R57        2.59857   0.00001  -0.00009   0.00009  -0.00001   2.59856
   R58        1.91313   0.00000  -0.00002  -0.00001  -0.00002   1.91310
   R59        2.52711  -0.00009  -0.00009  -0.00014  -0.00022   2.52689
   R60        2.03538  -0.00001   0.00003  -0.00003   0.00000   2.03538
   R61        3.79448   0.00001  -0.00049  -0.00021  -0.00068   3.79380
   R62        1.85338   0.00022   0.00088   0.00026   0.00114   1.85452
   R63        2.47541   0.00027   0.00526   0.00475   0.01002   2.48542
   R64        3.62933  -0.00032  -0.00127  -0.00160  -0.00287   3.62645
   R65        2.38181   0.00013   0.00092   0.00006   0.00098   2.38278
   R66        2.60140  -0.00025  -0.00142   0.00015  -0.00124   2.60016
   R67        2.87363  -0.00009  -0.00078   0.00002  -0.00076   2.87288
   R68        6.23697   0.00008   0.07868   0.00754   0.08620   6.32318
   R69        2.76026   0.00007   0.00186  -0.00060   0.00129   2.76155
   R70        1.91356   0.00002   0.00005   0.00003   0.00009   1.91365
   R71        2.90145  -0.00020  -0.00030  -0.00081  -0.00109   2.90036
   R72        2.07092   0.00012  -0.00126   0.00056  -0.00070   2.07022
   R73        2.07258   0.00002  -0.00010   0.00017   0.00008   2.07266
   R74        2.41689  -0.00006   0.00084  -0.00032   0.00051   2.41740
   R75        2.55100   0.00013   0.00004   0.00034   0.00038   2.55138
   R76        4.16246   0.00019   0.00125   0.00671   0.00796   4.17042
   R77        1.91791   0.00001   0.00009  -0.00004   0.00006   1.91797
   R78        2.78656  -0.00004  -0.00083   0.00013  -0.00070   2.78586
   R79        2.06991   0.00000   0.00022  -0.00004   0.00018   2.07009
   R80        2.06283  -0.00003  -0.00002  -0.00006  -0.00007   2.06276
   R81        2.07067   0.00004   0.00015   0.00001   0.00016   2.07083
   R82        2.07044   0.00007   0.00003   0.00026   0.00029   2.07073
   R83        2.07050  -0.00008  -0.00021  -0.00022  -0.00043   2.07007
   R84        2.06947   0.00002   0.00006   0.00003   0.00009   2.06956
    A1        1.92475  -0.00001  -0.00052   0.00012  -0.00039   1.92436
    A2        1.93252   0.00000  -0.00007   0.00003  -0.00004   1.93248
    A3        1.95006  -0.00001  -0.00042   0.00013  -0.00031   1.94975
    A4        1.88865   0.00000   0.00026  -0.00003   0.00024   1.88889
    A5        1.87846   0.00001   0.00048  -0.00009   0.00039   1.87885
    A6        1.88734   0.00000   0.00033  -0.00017   0.00015   1.88749
    A7        1.98049   0.00001   0.00035  -0.00048  -0.00011   1.98038
    A8        1.90661  -0.00002   0.00005   0.00003   0.00007   1.90667
    A9        1.90908   0.00001  -0.00067   0.00031  -0.00035   1.90873
   A10        1.88405   0.00001   0.00048   0.00005   0.00052   1.88456
   A11        1.92198  -0.00002  -0.00038   0.00008  -0.00031   1.92166
   A12        1.85741   0.00001   0.00019   0.00003   0.00023   1.85764
   A13        2.30625   0.00004   0.00079   0.00001   0.00078   2.30703
   A14        2.14594  -0.00004  -0.00063  -0.00004  -0.00065   2.14528
   A15        1.83062   0.00000  -0.00013   0.00005  -0.00008   1.83054
   A16        1.91894   0.00001  -0.00003  -0.00001  -0.00004   1.91891
   A17        2.24089  -0.00004  -0.00001   0.00010   0.00008   2.24097
   A18        2.12334   0.00003   0.00005  -0.00009  -0.00004   2.12330
   A19        1.89467   0.00001   0.00029  -0.00008   0.00021   1.89488
   A20        2.19154   0.00000  -0.00010   0.00003  -0.00007   2.19146
   A21        2.19697   0.00000  -0.00019   0.00005  -0.00014   2.19683
   A22        1.92376  -0.00002  -0.00009  -0.00009  -0.00018   1.92358
   A23        2.16028   0.00002   0.00006   0.00011   0.00017   2.16045
   A24        2.19913   0.00000   0.00002  -0.00002   0.00000   2.19913
   A25        1.85677   0.00001  -0.00003   0.00013   0.00009   1.85686
   A26        2.22267  -0.00023   0.00086  -0.00010   0.00071   2.22338
   A27        2.20160   0.00023  -0.00120  -0.00002  -0.00119   2.20041
   A28        1.93941  -0.00001  -0.00014  -0.00013  -0.00027   1.93914
   A29        1.93532   0.00000  -0.00014   0.00007  -0.00008   1.93524
   A30        1.93134  -0.00001   0.00036  -0.00013   0.00024   1.93157
   A31        1.89027   0.00000   0.00019   0.00021   0.00039   1.89066
   A32        1.88242   0.00001  -0.00025   0.00004  -0.00021   1.88222
   A33        1.88310   0.00001  -0.00002  -0.00005  -0.00007   1.88303
   A34        1.97213   0.00006  -0.00115   0.00022  -0.00093   1.97120
   A35        1.91374   0.00001   0.00030   0.00019   0.00049   1.91423
   A36        1.91296  -0.00003  -0.00002  -0.00025  -0.00027   1.91268
   A37        1.89444  -0.00004   0.00056  -0.00016   0.00040   1.89484
   A38        1.89504  -0.00002   0.00035  -0.00012   0.00023   1.89527
   A39        1.87280   0.00001   0.00001   0.00012   0.00013   1.87293
   A40        1.93556  -0.00005  -0.00058   0.00012  -0.00045   1.93511
   A41        1.93782   0.00001   0.00018   0.00043   0.00061   1.93843
   A42        1.90480  -0.00002   0.00098  -0.00026   0.00072   1.90552
   A43        1.90570   0.00001  -0.00036  -0.00008  -0.00043   1.90526
   A44        1.88863   0.00004   0.00020  -0.00002   0.00018   1.88881
   A45        1.89011   0.00001  -0.00042  -0.00022  -0.00064   1.88947
   A46        2.14328  -0.00002   0.00049  -0.00001   0.00049   2.14377
   A47        2.00990   0.00001  -0.00015   0.00002  -0.00013   2.00977
   A48        2.12925   0.00001  -0.00030  -0.00004  -0.00034   2.12891
   A49        1.91358  -0.00004  -0.00053  -0.00054  -0.00105   1.91253
   A50        1.94063   0.00001   0.00010   0.00002   0.00013   1.94077
   A51        1.92357   0.00001  -0.00048   0.00018  -0.00030   1.92326
   A52        1.94035  -0.00001  -0.00028   0.00005  -0.00023   1.94012
   A53        1.87777  -0.00001  -0.00001   0.00002   0.00001   1.87778
   A54        1.89089   0.00000   0.00048  -0.00001   0.00047   1.89136
   A55        1.88864   0.00000   0.00021  -0.00028  -0.00007   1.88857
   A56        1.97562   0.00008   0.00008   0.00021   0.00027   1.97589
   A57        1.90354  -0.00004  -0.00005  -0.00014  -0.00019   1.90335
   A58        1.90655  -0.00001  -0.00039  -0.00005  -0.00043   1.90612
   A59        1.90979  -0.00003   0.00005  -0.00012  -0.00006   1.90973
   A60        1.90855  -0.00002   0.00014   0.00005   0.00019   1.90873
   A61        1.85598   0.00002   0.00018   0.00004   0.00022   1.85619
   A62        2.31237   0.00013  -0.00015   0.00038   0.00022   2.31259
   A63        2.14320  -0.00010   0.00022  -0.00018   0.00005   2.14326
   A64        1.82731  -0.00002  -0.00008  -0.00021  -0.00029   1.82702
   A65        1.91136  -0.00004   0.00007   0.00023   0.00030   1.91166
   A66        2.25070   0.00003  -0.00053  -0.00009  -0.00062   2.25008
   A67        2.12080   0.00001   0.00049  -0.00012   0.00036   2.12116
   A68        1.90705   0.00005   0.00037   0.00003   0.00039   1.90744
   A69        2.18852  -0.00001   0.00044  -0.00007   0.00038   2.18890
   A70        2.18752  -0.00004  -0.00080   0.00004  -0.00076   2.18676
   A71        1.90567  -0.00001  -0.00023   0.00012  -0.00011   1.90556
   A72        2.20036   0.00007   0.00044  -0.00068  -0.00024   2.20013
   A73        2.17706  -0.00006  -0.00023   0.00057   0.00034   2.17740
   A74        1.87338   0.00003  -0.00013  -0.00017  -0.00029   1.87309
   A75        2.21246  -0.00010   0.00121  -0.00037   0.00080   2.21326
   A76        2.19692   0.00007  -0.00115   0.00047  -0.00066   2.19626
   A77        1.94032   0.00001  -0.00008   0.00001  -0.00007   1.94025
   A78        1.94182  -0.00002  -0.00006  -0.00012  -0.00018   1.94163
   A79        1.92404  -0.00001   0.00004  -0.00005   0.00000   1.92404
   A80        1.89235   0.00000   0.00017   0.00003   0.00019   1.89254
   A81        1.87963   0.00000   0.00034   0.00006   0.00041   1.88004
   A82        1.88358   0.00001  -0.00041   0.00008  -0.00033   1.88325
   A83        1.95199   0.00006  -0.00048  -0.00030  -0.00074   1.95125
   A84        1.90934  -0.00004  -0.00036  -0.00008  -0.00044   1.90890
   A85        1.90714   0.00001   0.00063   0.00015   0.00075   1.90789
   A86        1.91703  -0.00001   0.00009   0.00008   0.00016   1.91719
   A87        1.91846  -0.00002   0.00027   0.00010   0.00035   1.91881
   A88        1.85745   0.00001  -0.00012   0.00007  -0.00004   1.85740
   A89        2.28734   0.00007  -0.00077  -0.00027  -0.00100   2.28635
   A90        2.16718  -0.00009   0.00075   0.00016   0.00088   2.16806
   A91        1.82866   0.00001   0.00001   0.00011   0.00011   1.82878
   A92        1.91375  -0.00006  -0.00007  -0.00008  -0.00014   1.91360
   A93        2.24858   0.00007   0.00010   0.00003   0.00013   2.24870
   A94        2.12081   0.00000  -0.00003   0.00004   0.00000   2.12081
   A95        1.90035   0.00001  -0.00002  -0.00008  -0.00009   1.90025
   A96        2.19260   0.00000  -0.00009   0.00010   0.00001   2.19261
   A97        2.19021  -0.00001   0.00010  -0.00001   0.00009   2.19030
   A98        1.90954   0.00003  -0.00012   0.00007  -0.00003   1.90951
   A99        2.19749  -0.00003   0.00043  -0.00011   0.00032   2.19780
   A100       2.17612   0.00000  -0.00029   0.00002  -0.00028   2.17584
   A101       1.87246   0.00001   0.00020  -0.00001   0.00016   1.87262
   A102       2.20796  -0.00052  -0.00243  -0.00092  -0.00337   2.20459
   A103       2.19997   0.00051   0.00309   0.00121   0.00421   2.20418
   A104       1.78935  -0.00043  -0.00701  -0.00358  -0.01060   1.77876
   A105       1.99755   0.00008  -0.00040   0.00050   0.00011   1.99766
   A106       2.25581   0.00047   0.00301   0.00340   0.00642   2.26223
   A107       2.13049  -0.00023  -0.00120   0.00067  -0.00052   2.12996
   A108       2.12638   0.00009   0.00068  -0.00055   0.00013   2.12651
   A109       2.02629   0.00014   0.00051  -0.00014   0.00036   2.02666
   A110       1.96268   0.00025  -0.00866   0.00323  -0.00546   1.95722
   A111       2.14215   0.00000  -0.00159   0.00080  -0.00077   2.14138
   A112       2.07087   0.00004   0.00148  -0.00023   0.00120   2.07207
   A113       2.06964  -0.00004   0.00040  -0.00046  -0.00010   2.06954
   A114       1.98109   0.00030  -0.00116   0.00131   0.00010   1.98119
   A115       1.89360  -0.00007  -0.00353   0.00041  -0.00310   1.89050
   A116       1.91377  -0.00011  -0.00001   0.00005   0.00005   1.91382
   A117       1.83602  -0.00011   0.00166  -0.00151   0.00016   1.83618
   A118       1.93718  -0.00004   0.00147   0.00036   0.00184   1.93903
   A119       1.89876   0.00002   0.00162  -0.00076   0.00085   1.89961
   A120       2.11216  -0.00010  -0.00100  -0.00037  -0.00145   2.11071
   A121       2.03031  -0.00003   0.00142  -0.00024   0.00121   2.03152
   A122       2.13999   0.00013  -0.00032   0.00046   0.00017   2.14016
   A123       2.05547  -0.00011  -0.00119  -0.00094  -0.00218   2.05329
   A124       2.06334   0.00001  -0.00063   0.00004  -0.00061   2.06273
   A125       2.16333  -0.00007  -0.00047  -0.00011  -0.00059   2.16274
   A126       2.04364   0.00005   0.00014   0.00015   0.00028   2.04391
   A127       1.91949   0.00007  -0.00012   0.00065   0.00054   1.92002
   A128       1.89183   0.00000   0.00068  -0.00026   0.00042   1.89225
   A129       1.91131  -0.00003   0.00154  -0.00071   0.00082   1.91213
   A130       1.91153  -0.00001   0.00018  -0.00009   0.00009   1.91162
   A131       1.92345  -0.00003  -0.00263   0.00053  -0.00210   1.92135
   A132       1.90589   0.00000   0.00041  -0.00015   0.00026   1.90615
   A133       1.90325   0.00001  -0.00043  -0.00014  -0.00057   1.90268
   A134       1.90394   0.00002   0.00058   0.00031   0.00089   1.90484
   A135       1.97923   0.00002  -0.00035   0.00015  -0.00021   1.97903
   A136       1.87304   0.00000   0.00013  -0.00001   0.00012   1.87317
   A137       1.89905  -0.00008  -0.00038  -0.00078  -0.00116   1.89789
   A138       1.90243   0.00002   0.00048   0.00045   0.00093   1.90335
   A139       1.83953   0.00000   0.00642   0.00140   0.00777   1.84730
   A140       1.59785   0.00003  -0.00078  -0.00015  -0.00092   1.59693
   A141       1.71781  -0.00012  -0.00198  -0.00162  -0.00360   1.71421
   A142       3.06086   0.00004   0.00208  -0.00073   0.00134   3.06221
   A143       1.76151   0.00012   0.00742  -0.00033   0.00715   1.76866
   A144       1.62232   0.00020  -0.00061   0.00103   0.00045   1.62276
   A145       1.57912   0.00010   0.00101  -0.00007   0.00097   1.58009
   A146       1.34248  -0.00002  -0.00703   0.00096  -0.00609   1.33639
   A147       1.47123   0.00001   0.00290   0.00048   0.00336   1.47459
   A148       1.51910  -0.00012  -0.00112  -0.00089  -0.00200   1.51710
   A149       1.49210   0.00007  -0.00012   0.00103   0.00090   1.49300
   A150       1.48175  -0.00016  -0.00048   0.00049   0.00004   1.48179
   A151       1.34178  -0.00010  -0.00699  -0.00204  -0.00902   1.33276
   A152       3.10863  -0.00008  -0.00333  -0.00164  -0.00495   3.10368
   A153       3.60104   0.00012   0.01384   0.00107   0.01492   3.61596
   A154       3.31566  -0.00009  -0.00276  -0.00178  -0.00452   3.31114
   A155       3.31930  -0.00005   0.00247   0.00360   0.00606   3.32536
   A156       3.12811  -0.00010   0.00171  -0.00015   0.00155   3.12966
   A157       3.25204   0.00028   0.00098   0.00079   0.00177   3.25382
    D1        3.12586   0.00001   0.00070  -0.00024   0.00046   3.12631
    D2        1.02289   0.00000  -0.00017  -0.00001  -0.00018   1.02272
    D3       -1.00374  -0.00001  -0.00006  -0.00024  -0.00029  -1.00403
    D4        1.03601   0.00001   0.00076  -0.00031   0.00044   1.03646
    D5       -1.06695   0.00000  -0.00011  -0.00007  -0.00019  -1.06714
    D6       -3.09359  -0.00001   0.00000  -0.00031  -0.00030  -3.09389
    D7       -1.06890   0.00001   0.00068  -0.00019   0.00048  -1.06842
    D8        3.11132   0.00000  -0.00019   0.00004  -0.00015   3.11117
    D9        1.08468   0.00000  -0.00008  -0.00019  -0.00026   1.08442
   D10       -1.91594  -0.00001   0.00065  -0.00158  -0.00093  -1.91686
   D11        1.19149   0.00003   0.00190  -0.00055   0.00135   1.19284
   D12        0.19973  -0.00002   0.00127  -0.00182  -0.00055   0.19918
   D13       -2.97603   0.00002   0.00251  -0.00079   0.00173  -2.97430
   D14        2.22074  -0.00001   0.00156  -0.00171  -0.00015   2.22059
   D15       -0.95502   0.00003   0.00281  -0.00068   0.00213  -0.95290
   D16        3.11132  -0.00002  -0.00034   0.00017  -0.00016   3.11116
   D17       -0.03607   0.00002  -0.00088   0.00033  -0.00055  -0.03662
   D18       -0.00060  -0.00005  -0.00141  -0.00072  -0.00212  -0.00273
   D19        3.13519  -0.00001  -0.00195  -0.00057  -0.00252   3.13268
   D20       -3.11748   0.00004   0.00100  -0.00024   0.00076  -3.11672
   D21        0.02892   0.00000   0.00171  -0.00033   0.00138   0.03031
   D22       -0.00211   0.00007   0.00198   0.00055   0.00253   0.00042
   D23       -3.13888   0.00003   0.00268   0.00046   0.00315  -3.13574
   D24        0.00313   0.00002   0.00031   0.00062   0.00093   0.00406
   D25       -3.07106   0.00000   0.00635   0.00047   0.00682  -3.06424
   D26       -3.13313  -0.00002   0.00081   0.00048   0.00129  -3.13183
   D27        0.07586  -0.00004   0.00685   0.00033   0.00718   0.08305
   D28        0.00423  -0.00006  -0.00189  -0.00018  -0.00208   0.00215
   D29       -3.13315  -0.00004   0.00077   0.00020   0.00097  -3.13218
   D30        3.14098  -0.00002  -0.00260  -0.00010  -0.00270   3.13828
   D31        0.00361   0.00000   0.00006   0.00028   0.00034   0.00395
   D32       -0.00447   0.00003   0.00098  -0.00026   0.00071  -0.00376
   D33        3.07077   0.00002  -0.00486  -0.00012  -0.00498   3.06579
   D34        3.13279   0.00000  -0.00176  -0.00065  -0.00242   3.13037
   D35       -0.07515   0.00000  -0.00760  -0.00051  -0.00811  -0.08326
   D36        1.72290  -0.00006  -0.00658   0.00024  -0.00635   1.71655
   D37       -2.92856   0.00015  -0.00714   0.00133  -0.00580  -2.93437
   D38        0.10258  -0.00013  -0.00813   0.00055  -0.00758   0.09500
   D39       -2.47431   0.00004  -0.00043   0.02877   0.02834  -2.44597
   D40       -1.40521   0.00004  -0.00829   0.00039  -0.00790  -1.41311
   D41       -1.33860  -0.00007   0.00053   0.00006   0.00058  -1.33802
   D42        0.29312   0.00015  -0.00003   0.00115   0.00112   0.29425
   D43       -2.95892  -0.00014  -0.00102   0.00036  -0.00065  -2.95957
   D44        0.74737   0.00003   0.00668   0.02858   0.03527   0.78264
   D45        1.81648   0.00003  -0.00118   0.00021  -0.00097   1.81550
   D46        1.08813   0.00000   0.00299  -0.00094   0.00206   1.09018
   D47       -3.07934   0.00000   0.00315  -0.00086   0.00229  -3.07704
   D48       -1.02781   0.00000   0.00334  -0.00075   0.00258  -1.02523
   D49       -1.01524   0.00000   0.00295  -0.00116   0.00180  -1.01344
   D50        1.10048   0.00000   0.00311  -0.00108   0.00203   1.10252
   D51       -3.13117   0.00000   0.00329  -0.00097   0.00232  -3.12885
   D52       -3.10424   0.00000   0.00283  -0.00105   0.00178  -3.10246
   D53       -0.98852   0.00000   0.00299  -0.00097   0.00201  -0.98650
   D54        1.06301   0.00000   0.00317  -0.00087   0.00230   1.06531
   D55       -1.07283   0.00003   0.00409   0.00120   0.00529  -1.06755
   D56        1.04918   0.00001   0.00336   0.00148   0.00485   1.05403
   D57        3.13137   0.00002   0.00358   0.00131   0.00488   3.13626
   D58        3.08374   0.00001   0.00407   0.00093   0.00499   3.08873
   D59       -1.07743  -0.00001   0.00334   0.00121   0.00455  -1.07288
   D60        1.00476   0.00000   0.00355   0.00104   0.00459   1.00935
   D61        1.05321   0.00003   0.00356   0.00094   0.00450   1.05770
   D62       -3.10796   0.00000   0.00283   0.00122   0.00405  -3.10391
   D63       -1.02577   0.00001   0.00304   0.00105   0.00409  -1.02168
   D64       -0.97522  -0.00001   0.00896   0.00710   0.01606  -0.95916
   D65        2.12554   0.00000   0.01014   0.00637   0.01651   2.14206
   D66       -3.11597   0.00000   0.00937   0.00653   0.01589  -3.10008
   D67       -0.01521   0.00002   0.01054   0.00580   0.01634   0.00113
   D68        1.11346  -0.00004   0.00995   0.00685   0.01679   1.13025
   D69       -2.06896  -0.00002   0.01112   0.00612   0.01724  -2.05172
   D70       -3.00952   0.00005  -0.00140   0.00159   0.00017  -3.00935
   D71        0.09161   0.00007  -0.00022   0.00086   0.00064   0.09225
   D72       -0.03051  -0.00005   0.00405  -0.00177   0.00229  -0.02822
   D73        2.29354  -0.00001  -0.00465  -0.00364  -0.00829   2.28525
   D74       -1.05478   0.00001  -0.00228   0.00012  -0.00216  -1.05695
   D75        1.07562   0.00000  -0.00220   0.00001  -0.00219   1.07343
   D76        3.09741  -0.00001  -0.00223  -0.00004  -0.00228   3.09514
   D77       -3.13548   0.00001  -0.00201  -0.00005  -0.00206  -3.13754
   D78       -1.00507   0.00000  -0.00193  -0.00015  -0.00209  -1.00716
   D79        1.01672  -0.00001  -0.00196  -0.00021  -0.00217   1.01454
   D80        1.05361   0.00001  -0.00178   0.00015  -0.00163   1.05198
   D81       -3.09917   0.00000  -0.00170   0.00004  -0.00166  -3.10083
   D82       -1.07738  -0.00001  -0.00173  -0.00001  -0.00174  -1.07913
   D83        0.44938  -0.00006  -0.02047  -0.01491  -0.03539   0.41399
   D84       -2.72297  -0.00010  -0.02104  -0.01547  -0.03651  -2.75949
   D85       -1.67753  -0.00004  -0.02050  -0.01479  -0.03529  -1.71282
   D86        1.43331  -0.00008  -0.02106  -0.01536  -0.03642   1.39689
   D87        2.57925  -0.00003  -0.02082  -0.01480  -0.03562   2.54363
   D88       -0.59310  -0.00007  -0.02138  -0.01537  -0.03675  -0.62985
   D89        3.11688  -0.00006  -0.00050   0.00153   0.00103   3.11790
   D90        0.00276  -0.00002  -0.00145   0.00075  -0.00069   0.00207
   D91        0.00202  -0.00003  -0.00002   0.00202   0.00200   0.00402
   D92       -3.11210   0.00002  -0.00096   0.00124   0.00028  -3.11182
   D93       -3.11891   0.00003  -0.00050  -0.00050  -0.00100  -3.11991
   D94        0.00865   0.00002   0.00012  -0.00069  -0.00057   0.00807
   D95       -0.00076   0.00000  -0.00093  -0.00092  -0.00185  -0.00261
   D96        3.12679  -0.00001  -0.00031  -0.00111  -0.00142   3.12537
   D97       -0.00258   0.00004   0.00097  -0.00242  -0.00145  -0.00402
   D98       -3.11411   0.00009   0.00347   0.00004   0.00351  -3.11060
   D99        3.11395   0.00000   0.00182  -0.00171   0.00011   3.11406
   D100       0.00242   0.00005   0.00431   0.00074   0.00506   0.00748
   D101      -0.00083   0.00003   0.00159  -0.00056   0.00103   0.00020
   D102      -3.12859  -0.00002   0.00267  -0.00128   0.00139  -3.12720
   D103      -3.12839   0.00004   0.00095  -0.00037   0.00059  -3.12780
   D104       0.02703  -0.00001   0.00204  -0.00109   0.00095   0.02798
   D105       0.00206  -0.00004  -0.00156   0.00180   0.00024   0.00230
   D106       3.11393  -0.00009  -0.00398  -0.00065  -0.00462   3.10931
   D107       3.13005   0.00000  -0.00262   0.00250  -0.00012   3.12993
   D108      -0.04126  -0.00005  -0.00504   0.00005  -0.00498  -0.04624
   D109      -0.05148   0.00000   0.00480   0.00562   0.01043  -0.04105
   D110      -1.66458  -0.00009   0.00538   0.00541   0.01076  -1.65382
   D111       1.67417  -0.00010   0.00335   0.00399   0.00737   1.68153
   D112      -3.12097  -0.00005   0.00280   0.00509   0.00789  -3.11308
   D113       3.12553   0.00005   0.00771   0.00853   0.01625  -3.14141
   D114       1.51242  -0.00003   0.00829   0.00832   0.01658   1.52901
   D115      -1.43201  -0.00004   0.00627   0.00690   0.01319  -1.41882
   D116       0.05604   0.00001   0.00572   0.00800   0.01371   0.06975
   D117      -1.06236   0.00000   0.00056  -0.00012   0.00046  -1.06191
   D118       3.09294   0.00000   0.00101   0.00003   0.00105   3.09398
   D119       1.06581   0.00001   0.00101  -0.00010   0.00093   1.06674
   D120       1.04867   0.00000   0.00068  -0.00015   0.00053   1.04919
   D121      -1.07921   0.00000   0.00113   0.00000   0.00111  -1.07810
   D122      -3.10634   0.00001   0.00113  -0.00013   0.00100  -3.10534
   D123       3.13770  -0.00001   0.00016  -0.00016  -0.00001   3.13769
   D124       1.00982   0.00000   0.00061  -0.00002   0.00058   1.01040
   D125      -1.01731   0.00001   0.00061  -0.00014   0.00046  -1.01685
   D126       0.12967   0.00003  -0.01170  -0.00090  -0.01261   0.11706
   D127      -3.01074   0.00003  -0.01066  -0.00055  -0.01122  -3.02195
   D128       2.25313   0.00001  -0.01241  -0.00115  -0.01356   2.23957
   D129      -0.88727   0.00001  -0.01138  -0.00079  -0.01216  -0.89944
   D130      -1.99200   0.00000  -0.01235  -0.00095  -0.01331  -2.00531
   D131       1.15078   0.00000  -0.01132  -0.00059  -0.01192   1.13887
   D132      -3.13572  -0.00001  -0.00053   0.00053  -0.00001  -3.13573
   D133       0.01738   0.00000  -0.00012   0.00139   0.00125   0.01863
   D134       0.00486  -0.00001  -0.00141   0.00023  -0.00120   0.00365
   D135      -3.12523   0.00000  -0.00100   0.00108   0.00006  -3.12517
   D136       3.13545   0.00001  -0.00029   0.00059   0.00031   3.13576
   D137       0.00002   0.00001   0.00073  -0.00002   0.00071   0.00073
   D138      -0.00522   0.00002   0.00052   0.00086   0.00140  -0.00382
   D139      -3.14065   0.00002   0.00154   0.00026   0.00180  -3.13884
   D140      -0.00275   0.00001   0.00182  -0.00126   0.00057  -0.00218
   D141       3.06228   0.00004   0.01336   0.00264   0.01596   3.07823
   D142       3.12833  -0.00001   0.00145  -0.00204  -0.00058   3.12775
   D143      -0.08983   0.00003   0.01299   0.00186   0.01480  -0.07503
   D144       0.00373  -0.00001   0.00060  -0.00170  -0.00111   0.00263
   D145      -3.12878   0.00000  -0.00190  -0.00029  -0.00222  -3.13100
   D146       3.13918  -0.00001  -0.00042  -0.00110  -0.00151   3.13767
   D147       0.00667   0.00000  -0.00292   0.00031  -0.00262   0.00404
   D148      -0.00064   0.00000  -0.00147   0.00180   0.00033  -0.00030
   D149      -3.06611   0.00003  -0.01258  -0.00196  -0.01462  -3.08073
   D150       3.13201  -0.00001   0.00100   0.00041   0.00143   3.13344
   D151       0.06653   0.00002  -0.01011  -0.00335  -0.01352   0.05302
   D152      -1.40150   0.00001  -0.00182  -0.00092  -0.00271  -1.40421
   D153       0.43995   0.00002   0.00454   0.00052   0.00504   0.44499
   D154       1.77566  -0.00002  -0.00226   0.00140  -0.00089   1.77478
   D155       3.12127  -0.00011  -0.00927  -0.00058  -0.00988   3.11139
   D156       1.64964   0.00001   0.01160   0.00362   0.01525   1.66489
   D157      -2.79210   0.00002   0.01796   0.00505   0.02300  -2.76910
   D158      -1.45639  -0.00002   0.01116   0.00593   0.01708  -1.43931
   D159      -0.11078  -0.00010   0.00415   0.00395   0.00808  -0.10269
   D160       1.88398  -0.00011  -0.01373  -0.00828  -0.02205   1.86193
   D161       0.04016  -0.00012  -0.02029  -0.00960  -0.02988   0.01028
   D162      -1.30091  -0.00009  -0.01315  -0.01059  -0.02372  -1.32463
   D163      -2.64826   0.00000  -0.00615  -0.00844  -0.01458  -2.66284
   D164      -0.43328  -0.00007  -0.00404  -0.00696  -0.01104  -0.44432
   D165      -2.27711  -0.00008  -0.01059  -0.00828  -0.01887  -2.29598
   D166       2.66500  -0.00006  -0.00345  -0.00928  -0.01271   2.65230
   D167       1.31765   0.00003   0.00354  -0.00712  -0.00357   1.31409
   D168       0.91392  -0.00005  -0.00690  -0.00572  -0.01266   0.90126
   D169      -2.23541  -0.00014  -0.00830  -0.00850  -0.01684  -2.25225
   D170       0.03813  -0.00009   0.00432  -0.00204   0.00226   0.04039
   D171      -3.13863   0.00004   0.01427   0.00192   0.01619  -3.12244
   D172      -3.09614   0.00000   0.00565   0.00059   0.00621  -3.08992
   D173       0.01029   0.00013   0.01560   0.00455   0.02014   0.03043
   D174      -1.04644  -0.00001  -0.01126  -0.01179  -0.02306  -1.06950
   D175       0.99415   0.00001  -0.01102  -0.01170  -0.02273   0.97142
   D176       3.11786   0.00006  -0.01023  -0.01080  -0.02103   3.09683
   D177       2.08784  -0.00010  -0.01260  -0.01441  -0.02701   2.06083
   D178      -2.15475  -0.00008  -0.01236  -0.01432  -0.02668  -2.18142
   D179      -0.03104  -0.00002  -0.01157  -0.01342  -0.02498  -0.05602
   D180       0.83161  -0.00003  -0.00554  -0.01941  -0.02495   0.80666
   D181       2.93533   0.00006   0.00060   0.00900   0.00958   2.94491
   D182       1.28811  -0.00015   0.00108   0.00816   0.00923   1.29734
   D183      -1.75016   0.00014   0.00227   0.00861   0.01088  -1.73928
   D184      -0.25264  -0.00003   0.00224   0.00900   0.01127  -0.24137
   D185      -1.71129   0.00001  -0.01906   0.00080  -0.01825  -1.72955
   D186       0.32283   0.00000  -0.01999  -0.00003  -0.02002   0.30281
   D187       2.39440  -0.00007  -0.02013  -0.00068  -0.02079   2.37361
   D188       1.46544  -0.00012  -0.02902  -0.00316  -0.03219   1.43326
   D189      -2.78363  -0.00013  -0.02996  -0.00399  -0.03395  -2.81758
   D190      -0.71205  -0.00020  -0.03010  -0.00463  -0.03473  -0.74678
   D191       0.75862   0.00001   0.01022   0.00751   0.01773   0.77635
   D192      -2.42292  -0.00002   0.01284   0.00309   0.01595  -2.40697
   D193      -1.30899   0.00000   0.01409   0.00726   0.02136  -1.28763
   D194       1.79266  -0.00003   0.01671   0.00284   0.01957   1.81223
   D195       2.92344   0.00006   0.01049   0.00884   0.01933   2.94277
   D196      -0.25809   0.00003   0.01311   0.00443   0.01754  -0.24055
   D197       1.22407   0.00015   0.00524  -0.00289   0.00238   1.22645
   D198      -1.87503   0.00018   0.00241   0.00183   0.00426  -1.87077
   D199      -0.00273   0.00007  -0.00796   0.00470  -0.00327  -0.00600
   D200      -2.96725   0.00011  -0.00133   0.00419   0.00286  -2.96439
   D201       3.09822   0.00004  -0.00531   0.00018  -0.00513   3.09310
   D202       0.13370   0.00008   0.00132  -0.00032   0.00100   0.13471
   D203       2.00139  -0.00007  -0.00418  -0.00393  -0.00806   1.99334
   D204      -2.69340  -0.00007  -0.00554  -0.00424  -0.00974  -2.70314
   D205       0.29766   0.00008  -0.00160  -0.00238  -0.00393   0.29373
   D206      -1.21286  -0.00003  -0.00210  -0.00348  -0.00553  -1.21839
   D207      -2.31762  -0.00004  -0.00595   0.00379  -0.00216  -2.31978
   D208      -0.22828  -0.00001  -0.00539   0.00391  -0.00147  -0.22976
   D209       1.84944  -0.00003  -0.00361   0.00317  -0.00043   1.84901
   D210       0.99921   0.00001   0.00068   0.00330   0.00399   1.00320
   D211       3.08855   0.00004   0.00125   0.00342   0.00468   3.09322
   D212      -1.11692   0.00001   0.00303   0.00268   0.00572  -1.11120
         Item               Value     Threshold  Converged?
 Maximum Force            0.000515     0.000450     NO 
 RMS     Force            0.000081     0.000300     YES
 Maximum Displacement     0.143849     0.001800     NO 
 RMS     Displacement     0.020714     0.001200     NO 
 Predicted change in Energy=-4.360607D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.593253    3.159967   -2.420006
      2          6           0        4.024365    1.827098   -2.976264
      3          6           0        2.635363    1.519585   -2.489736
      4          6           0        2.145275    0.559183   -1.615882
      5          7           0        1.510788    2.268849   -2.869541
      6          6           0        0.405717    1.754251   -2.231802
      7          7           0        0.757812    0.716334   -1.460111
      8          6           0        5.427137    0.775710    0.629972
      9          6           0        5.916290   -0.374337    1.536831
     10          6           0        5.272435   -1.739296    1.182075
     11          6           0        3.762337   -1.685821    1.349718
     12          8           0        3.206455   -1.334166    2.424203
     13          8           0        3.046997   -1.998427    0.238884
     14          6           0        0.181270    4.915843    2.919587
     15          6           0       -0.287940    3.753292    3.822689
     16          6           0       -0.634538    2.505505    3.052338
     17          6           0       -0.244310    2.033916    1.807823
     18          7           0       -1.479546    1.506384    3.562650
     19          6           0       -1.582460    0.487595    2.646650
     20          7           0       -0.841520    0.786489    1.570482
     21          6           0       -4.359798    4.140864   -1.002020
     22          6           0       -4.787219    2.921063   -1.846739
     23          6           0       -3.851747    1.758149   -1.661623
     24          6           0       -2.787630    1.577600   -0.794589
     25          7           0       -3.913427    0.567625   -2.406490
     26          6           0       -2.910625   -0.273471   -1.984779
     27          7           0       -2.215691    0.318544   -1.007733
     28          1           0        5.610569    3.324158   -2.794480
     29          1           0        4.630365    3.138735   -1.325223
     30          1           0        3.983163    4.020829   -2.724932
     31          1           0        4.678494    1.001793   -2.675130
     32          1           0        4.042659    1.853442   -4.075948
     33          1           0        2.687664   -0.220626   -1.104563
     34          1           0        1.514583    3.052587   -3.509550
     35          1           0       -0.591979    2.141644   -2.355581
     36          1           0        4.347146    0.935709    0.742511
     37          1           0        5.635880    0.557182   -0.426839
     38          1           0        5.934919    1.714676    0.886910
     39          1           0        7.007713   -0.470763    1.455747
     40          1           0        5.686098   -0.140575    2.583727
     41          1           0        5.509843   -2.031015    0.153583
     42          1           0        5.665967   -2.510495    1.858108
     43          1           0        1.083206    4.642793    2.358093
     44          1           0        0.423538    5.793909    3.528627
     45          1           0       -0.598938    5.200393    2.203149
     46          1           0        0.502129    3.524556    4.553112
     47          1           0       -1.163335    4.077588    4.404685
     48          1           0        0.425130    2.483255    1.093157
     49          1           0       -1.931871    1.526719    4.468105
     50          1           0       -2.173427   -0.409294    2.757323
     51          1           0       -4.361646    3.901633    0.068268
     52          1           0       -3.355423    4.483940   -1.279021
     53          1           0       -5.055019    4.972829   -1.158889
     54          1           0       -4.822394    3.206816   -2.908691
     55          1           0       -5.810604    2.627160   -1.569669
     56          1           0       -2.409518    2.246801   -0.042103
     57          1           0       -4.582501    0.363942   -3.138437
     58          1           0       -2.701982   -1.254600   -2.377138
     59          8           0        0.756131   -1.435521    0.822978
     60          1           0        0.928288   -1.143135    1.743827
     61          1           0        1.956230   -1.796438    0.423813
     62          6           0       -3.301859   -3.079142    1.122600
     63          8           0       -2.784028   -2.121949    1.759418
     64          7           0       -2.538680   -4.011138    0.457644
     65          6           0       -1.077565   -3.994247    0.477646
     66          6           0       -0.455369   -3.357474   -0.772561
     67          8           0       -0.916980   -2.265664   -1.253497
     68          7           0        0.621570   -3.984035   -1.292633
     69          1           0       -0.751919   -3.364799    1.313048
     70          1           0       -0.698965   -5.011935    0.632407
     71          1           0       -3.007617   -4.749925   -0.052034
     72          1           0        0.956493   -4.823964   -0.831699
     73          6           0        1.475428   -3.411768   -2.349395
     74          1           0        1.655222   -4.157874   -3.131058
     75          1           0        0.961548   -2.549845   -2.778966
     76          1           0        2.426972   -3.084796   -1.915221
     77          6           0       -4.807653   -3.278254    1.058329
     78          1           0       -5.190416   -3.437040    2.072733
     79          1           0       -5.274504   -2.365397    0.672694
     80          1           0       -5.107876   -4.125265    0.432369
     81         29           0       -0.584227   -0.415784   -0.096957
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0947301      0.0738250      0.0627077
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5151.0112798351 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33947 LenP2D=  123145.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993   -0.002143    0.001509    0.002553 Ang=  -0.42 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47911976     A.U. after   17 cycles
            NFock= 17  Conv=0.44D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33947 LenP2D=  123145.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000027542   -0.000046087   -0.000028598
      3        6           0.000027912    0.000113616   -0.000070832
      4        6           0.000071200    0.000060845    0.000079606
      5        7          -0.000013256   -0.000071449    0.000054645
      6        6          -0.000085024    0.000132544   -0.000199853
      7        7           0.000065229    0.000132916    0.000058416
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000009810   -0.000084255   -0.000052813
     10        6           0.000103240    0.000069075    0.000030755
     11        6          -0.000175395    0.000025161    0.000010186
     12        8           0.000016609    0.000037595    0.000042503
     13        8           0.000208818    0.000007484   -0.000029316
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000021735   -0.000019896    0.000026758
     16        6          -0.000222391    0.000100463   -0.000011128
     17        6           0.000100446   -0.000168568   -0.000202324
     18        7           0.000069974    0.000039130    0.000098513
     19        6          -0.000120904   -0.000120928   -0.000126290
     20        7           0.000148830    0.000313283    0.000258086
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000000731   -0.000015128   -0.000053853
     23        6          -0.000120614   -0.000008818   -0.000150583
     24        6          -0.000042633   -0.000085423    0.000219766
     25        7           0.000045082   -0.000072815    0.000034909
     26        6          -0.000105886   -0.000148301    0.000000194
     27        7           0.000252386    0.000714846   -0.000179990
     28        1          -0.000001530   -0.000026546    0.000020282
     29        1          -0.000006157   -0.000014202    0.000031607
     30        1          -0.000008824   -0.000022163    0.000012270
     31        1           0.000010556   -0.000019993   -0.000006104
     32        1          -0.000004909    0.000025845   -0.000006042
     33        1          -0.000010175   -0.000085579    0.000015379
     34        1          -0.000015589   -0.000024588    0.000025499
     35        1           0.000001753   -0.000026337    0.000067812
     36        1          -0.000008668    0.000009741    0.000004403
     37        1          -0.000008788   -0.000009674   -0.000014088
     38        1           0.000001192    0.000033021    0.000001336
     39        1           0.000007613    0.000027359   -0.000021040
     40        1           0.000014109   -0.000003393    0.000015118
     41        1           0.000005533    0.000004079    0.000007193
     42        1          -0.000021946   -0.000030688    0.000039774
     43        1          -0.000009906    0.000007433   -0.000011972
     44        1           0.000012727   -0.000008900   -0.000013274
     45        1           0.000003319   -0.000031020   -0.000017300
     46        1           0.000010252    0.000008199    0.000021922
     47        1           0.000013243   -0.000010648   -0.000038250
     48        1           0.000027133    0.000025695   -0.000013658
     49        1           0.000018862   -0.000035389   -0.000005981
     50        1           0.000061738   -0.000025815   -0.000071209
     51        1          -0.000003286   -0.000010168    0.000011045
     52        1           0.000001722    0.000016590    0.000001373
     53        1           0.000011017    0.000009577    0.000011675
     54        1           0.000027827    0.000012306   -0.000015333
     55        1          -0.000030266    0.000003741    0.000036656
     56        1           0.000051410    0.000047940    0.000038325
     57        1           0.000012529    0.000026403    0.000016930
     58        1           0.000046610   -0.000001662   -0.000002472
     59        8           0.000417592   -0.000388474   -0.000243688
     60        1          -0.000127150    0.000102350   -0.000007404
     61        1          -0.000261149    0.000235356    0.000016269
     62        6           0.000036313   -0.000601709    0.000282866
     63        8           0.000091179    0.000621152   -0.000284972
     64        7          -0.000470798    0.000386064    0.000055147
     65        6           0.000664562   -0.000071934   -0.000566474
     66        6          -0.000124355   -0.000470194    0.000104629
     67        8           0.000264606    0.000567682    0.000117513
     68        7          -0.000129066    0.000061260    0.000211592
     69        1          -0.000319379   -0.000098499    0.000153091
     70        1          -0.000110201    0.000001483    0.000054281
     71        1           0.000027517   -0.000005107   -0.000000954
     72        1           0.000090641    0.000052462   -0.000085436
     73        6          -0.000155851    0.000054792   -0.000229429
     74        1           0.000073997   -0.000042246    0.000007806
     75        1           0.000009585    0.000010020    0.000019543
     76        1           0.000040273   -0.000017337    0.000117041
     77        6           0.000010190   -0.000130002   -0.000098042
     78        1           0.000048804    0.000045514    0.000040473
     79        1          -0.000006035    0.000026755    0.000059692
     80        1           0.000016056    0.000015529    0.000019294
     81       29          -0.000517915   -0.001242136    0.000271343
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001242136 RMS     0.000169037

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000471040 RMS     0.000073266
 Search for a local minimum.
 Step number  30 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   26   27   28   29   30
 DE= -5.77D-05 DEPred=-4.36D-05 R= 1.32D+00
 TightC=F SS=  1.41D+00  RLast= 2.02D-01 DXNew= 3.4241D+00 6.0566D-01
 Trust test= 1.32D+00 RLast= 2.02D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00095   0.00112   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00230   0.00248   0.00296   0.00388   0.00437
     Eigenvalues ---    0.00486   0.00612   0.00738   0.00787   0.00837
     Eigenvalues ---    0.00848   0.00972   0.01290   0.01310   0.01405
     Eigenvalues ---    0.01433   0.01458   0.01510   0.01554   0.01757
     Eigenvalues ---    0.01803   0.01809   0.01830   0.01840   0.01872
     Eigenvalues ---    0.01946   0.01973   0.02019   0.02094   0.02116
     Eigenvalues ---    0.02245   0.02261   0.02279   0.02296   0.02336
     Eigenvalues ---    0.02514   0.02646   0.02729   0.02858   0.03101
     Eigenvalues ---    0.03426   0.03534   0.03774   0.03975   0.03997
     Eigenvalues ---    0.04131   0.04337   0.04568   0.04677   0.04809
     Eigenvalues ---    0.05183   0.05233   0.05379   0.05380   0.05381
     Eigenvalues ---    0.05390   0.05397   0.05417   0.05477   0.05517
     Eigenvalues ---    0.05525   0.05527   0.05536   0.05735   0.05869
     Eigenvalues ---    0.06566   0.06847   0.07168   0.07461   0.07476
     Eigenvalues ---    0.07654   0.07792   0.08295   0.08412   0.08553
     Eigenvalues ---    0.09087   0.09202   0.09256   0.09470   0.09535
     Eigenvalues ---    0.10577   0.10723   0.11769   0.12043   0.12473
     Eigenvalues ---    0.12593   0.12822   0.12856   0.12961   0.13304
     Eigenvalues ---    0.13415   0.13454   0.14161   0.14889   0.15843
     Eigenvalues ---    0.15906   0.15958   0.15981   0.15989   0.15994
     Eigenvalues ---    0.15997   0.15999   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16002   0.16002   0.16003   0.16005   0.16006
     Eigenvalues ---    0.16012   0.16017   0.16028   0.16036   0.16047
     Eigenvalues ---    0.16080   0.16184   0.16206   0.16733   0.16910
     Eigenvalues ---    0.17292   0.18143   0.18979   0.20118   0.21269
     Eigenvalues ---    0.21636   0.21758   0.22251   0.22409   0.22674
     Eigenvalues ---    0.22810   0.22899   0.23082   0.23513   0.23666
     Eigenvalues ---    0.23786   0.24372   0.24633   0.24977   0.25071
     Eigenvalues ---    0.25470   0.25937   0.26368   0.27026   0.27485
     Eigenvalues ---    0.27975   0.28089   0.28120   0.28209   0.29862
     Eigenvalues ---    0.30052   0.30436   0.31009   0.31503   0.31583
     Eigenvalues ---    0.31745   0.33606   0.33656   0.33658   0.33664
     Eigenvalues ---    0.33671   0.33816   0.33838   0.33863   0.33898
     Eigenvalues ---    0.33912   0.33970   0.33981   0.33999   0.34032
     Eigenvalues ---    0.34048   0.34068   0.34086   0.34100   0.34128
     Eigenvalues ---    0.34167   0.34170   0.34178   0.34191   0.34219
     Eigenvalues ---    0.34230   0.34245   0.34256   0.34308   0.34650
     Eigenvalues ---    0.34907   0.35429   0.36059   0.36297   0.36328
     Eigenvalues ---    0.36368   0.36387   0.36473   0.36743   0.39248
     Eigenvalues ---    0.39518   0.40241   0.42385   0.42496   0.42808
     Eigenvalues ---    0.45148   0.45188   0.45382   0.45528   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45757   0.48300   0.48569
     Eigenvalues ---    0.49180   0.49522   0.51378   0.53451   0.54919
     Eigenvalues ---    0.54991   0.55071   0.55530   0.72234   0.79019
     Eigenvalues ---    0.794781000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-6.30291336D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    0.84084    0.94286   -1.04197    0.30206   -0.04379
 Iteration  1 RMS(Cart)=  0.00882467 RMS(Int)=  0.00005789
 Iteration  2 RMS(Cart)=  0.00011313 RMS(Int)=  0.00001227
 Iteration  3 RMS(Cart)=  0.00000011 RMS(Int)=  0.00001227
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599  -0.00004   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250  -0.00011   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00003   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00000   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00006   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695  -0.00002   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00003   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547  -0.00008   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582  -0.00009   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00002   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00001   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00003   0.00000   0.00000   0.00000  -0.89220
    R1        2.93340  -0.00004   0.00022  -0.00017   0.00005   2.93345
    R2        2.07192   0.00000  -0.00003   0.00001  -0.00002   2.07190
    R3        2.07042   0.00003  -0.00004   0.00004   0.00000   2.07042
    R4        2.07549   0.00001  -0.00005   0.00002  -0.00002   2.07548
    R5        2.84126   0.00000   0.00003  -0.00008  -0.00004   2.84122
    R6        2.06983  -0.00002   0.00000  -0.00001  -0.00001   2.06982
    R7        2.07898   0.00000   0.00002  -0.00003  -0.00001   2.07897
    R8        2.62269  -0.00004  -0.00001  -0.00008  -0.00010   2.62259
    R9        2.65257   0.00001   0.00008   0.00002   0.00011   2.65268
   R10        2.65506  -0.00007   0.00016  -0.00019  -0.00002   2.65503
   R11        2.03857  -0.00006  -0.00003  -0.00008  -0.00010   2.03847
   R12        2.59980   0.00001  -0.00014  -0.00003  -0.00016   2.59965
   R13        1.91215   0.00001   0.00001   0.00001   0.00002   1.91217
   R14        2.53304  -0.00002   0.00008  -0.00003   0.00005   2.53310
   R15        2.03599   0.00001  -0.00003   0.00002  -0.00001   2.03598
   R16        4.20053  -0.00016  -0.00194  -0.00279  -0.00473   4.19580
   R17        2.91794   0.00002  -0.00002   0.00002   0.00000   2.91794
   R18        2.07409  -0.00001  -0.00002   0.00000  -0.00001   2.07408
   R19        2.07713   0.00001  -0.00001   0.00004   0.00003   2.07716
   R20        2.07484  -0.00003   0.00004  -0.00007  -0.00003   2.07481
   R21        2.92969   0.00005   0.00012  -0.00001   0.00011   2.92980
   R22        2.07619   0.00000   0.00000  -0.00002  -0.00002   2.07617
   R23        2.07322   0.00002  -0.00002   0.00001  -0.00001   2.07321
   R24        2.87298  -0.00011  -0.00006  -0.00018  -0.00024   2.87274
   R25        2.06945  -0.00001  -0.00002   0.00000  -0.00002   2.06943
   R26        2.07581   0.00000  -0.00006   0.00005  -0.00001   2.07580
   R27        2.38074   0.00004   0.00011  -0.00004   0.00006   2.38081
   R28        2.56571   0.00009  -0.00019   0.00036   0.00017   2.56587
   R29        2.12522  -0.00015   0.00007  -0.00202  -0.00195   2.12328
   R30        2.91978  -0.00005  -0.00006  -0.00005  -0.00011   2.91967
   R31        2.07295   0.00002   0.00002   0.00000   0.00002   2.07298
   R32        2.07063  -0.00001  -0.00002  -0.00002  -0.00003   2.07060
   R33        2.07266   0.00002  -0.00007   0.00008   0.00001   2.07266
   R34        2.84750   0.00001  -0.00013  -0.00002  -0.00015   2.84735
   R35        2.07874   0.00001   0.00003   0.00001   0.00004   2.07878
   R36        2.07887  -0.00001   0.00005   0.00000   0.00005   2.07892
   R37        2.62086   0.00005  -0.00001  -0.00010  -0.00011   2.62075
   R38        2.65417   0.00005   0.00007   0.00018   0.00025   2.65442
   R39        2.65173   0.00001   0.00009  -0.00003   0.00006   2.65179
   R40        2.03600  -0.00002   0.00005  -0.00002   0.00003   2.03603
   R41        2.59628   0.00000  -0.00023   0.00012  -0.00011   2.59617
   R42        1.91307   0.00000   0.00001   0.00000   0.00001   1.91308
   R43        2.53285  -0.00019   0.00027  -0.00015   0.00012   2.53297
   R44        2.04047   0.00001   0.00009   0.00014   0.00023   2.04070
   R45        3.91498  -0.00009  -0.00061  -0.00079  -0.00141   3.91357
   R46        2.91787   0.00000   0.00004   0.00004   0.00009   2.91796
   R47        2.07246   0.00001  -0.00005   0.00002  -0.00003   2.07243
   R48        2.07285  -0.00001  -0.00001   0.00000  -0.00001   2.07284
   R49        2.07018   0.00000   0.00002  -0.00002   0.00000   2.07018
   R50        2.84198  -0.00001   0.00003  -0.00001   0.00003   2.84201
   R51        2.07924   0.00001   0.00002   0.00001   0.00003   2.07928
   R52        2.07910  -0.00002  -0.00001  -0.00001  -0.00003   2.07907
   R53        2.61622   0.00001  -0.00008  -0.00006  -0.00013   2.61609
   R54        2.65638  -0.00006   0.00013  -0.00008   0.00005   2.65642
   R55        2.64411   0.00008   0.00009   0.00015   0.00026   2.64437
   R56        2.03269  -0.00002   0.00002  -0.00003  -0.00001   2.03269
   R57        2.59856   0.00002   0.00001   0.00002   0.00004   2.59859
   R58        1.91310   0.00000   0.00000   0.00000   0.00000   1.91310
   R59        2.52689  -0.00007  -0.00006  -0.00012  -0.00018   2.52671
   R60        2.03538   0.00000   0.00001  -0.00001   0.00000   2.03538
   R61        3.79380  -0.00010   0.00012  -0.00088  -0.00075   3.79305
   R62        1.85452   0.00001   0.00034   0.00011   0.00045   1.85498
   R63        2.48542   0.00015   0.00031   0.00329   0.00359   2.48902
   R64        3.62645  -0.00021  -0.00035  -0.00116  -0.00151   3.62494
   R65        2.38278  -0.00047   0.00028  -0.00040  -0.00012   2.38266
   R66        2.60016   0.00031  -0.00053   0.00025  -0.00026   2.59990
   R67        2.87288   0.00007  -0.00034   0.00017  -0.00017   2.87271
   R68        6.32318   0.00006   0.02073   0.02365   0.04436   6.36753
   R69        2.76155  -0.00021   0.00072  -0.00051   0.00023   2.76178
   R70        1.91365   0.00001   0.00004   0.00000   0.00004   1.91369
   R71        2.90036  -0.00020  -0.00026  -0.00043  -0.00067   2.89969
   R72        2.07022   0.00029  -0.00034   0.00045   0.00011   2.07033
   R73        2.07266   0.00003  -0.00004   0.00011   0.00006   2.07272
   R74        2.41740  -0.00033   0.00024  -0.00036  -0.00013   2.41727
   R75        2.55138   0.00009   0.00004   0.00018   0.00022   2.55160
   R76        4.17042   0.00016  -0.00124   0.00346   0.00221   4.17263
   R77        1.91797  -0.00001   0.00004  -0.00003   0.00001   1.91797
   R78        2.78586   0.00008  -0.00030   0.00020  -0.00010   2.78576
   R79        2.07009  -0.00004   0.00006  -0.00007  -0.00001   2.07008
   R80        2.06276  -0.00001  -0.00002   0.00002   0.00000   2.06276
   R81        2.07083   0.00001   0.00010  -0.00003   0.00007   2.07090
   R82        2.07073   0.00006   0.00000   0.00011   0.00011   2.07084
   R83        2.07007  -0.00004  -0.00007  -0.00010  -0.00016   2.06991
   R84        2.06956   0.00000   0.00002   0.00003   0.00005   2.06961
    A1        1.92436   0.00004  -0.00017   0.00017   0.00000   1.92436
    A2        1.93248   0.00001  -0.00006   0.00003  -0.00003   1.93245
    A3        1.94975   0.00002  -0.00017   0.00013  -0.00005   1.94971
    A4        1.88889  -0.00002   0.00009  -0.00008   0.00002   1.88891
    A5        1.87885  -0.00003   0.00021  -0.00012   0.00010   1.87895
    A6        1.88749  -0.00002   0.00012  -0.00014  -0.00003   1.88746
    A7        1.98038  -0.00007   0.00024  -0.00041  -0.00014   1.98024
    A8        1.90667   0.00000  -0.00009   0.00003  -0.00008   1.90660
    A9        1.90873   0.00005  -0.00022   0.00030   0.00007   1.90880
   A10        1.88456   0.00002   0.00016  -0.00002   0.00013   1.88470
   A11        1.92166   0.00002  -0.00017   0.00017  -0.00001   1.92165
   A12        1.85764  -0.00002   0.00008  -0.00005   0.00003   1.85767
   A13        2.30703  -0.00002   0.00027  -0.00009   0.00017   2.30720
   A14        2.14528   0.00002  -0.00020   0.00004  -0.00014   2.14515
   A15        1.83054   0.00000  -0.00006   0.00002  -0.00005   1.83050
   A16        1.91891   0.00003   0.00001  -0.00002   0.00000   1.91891
   A17        2.24097  -0.00004  -0.00016  -0.00001  -0.00017   2.24079
   A18        2.12330   0.00001   0.00015   0.00003   0.00017   2.12347
   A19        1.89488  -0.00003   0.00010  -0.00003   0.00007   1.89495
   A20        2.19146   0.00001  -0.00004  -0.00001  -0.00005   2.19141
   A21        2.19683   0.00002  -0.00007   0.00005  -0.00002   2.19680
   A22        1.92358   0.00001  -0.00001  -0.00006  -0.00007   1.92351
   A23        2.16045   0.00001   0.00005   0.00016   0.00021   2.16066
   A24        2.19913  -0.00003  -0.00004  -0.00009  -0.00013   2.19899
   A25        1.85686  -0.00001  -0.00004   0.00009   0.00005   1.85690
   A26        2.22338  -0.00024  -0.00032  -0.00057  -0.00092   2.22246
   A27        2.20041   0.00025   0.00029   0.00046   0.00078   2.20119
   A28        1.93914  -0.00001  -0.00001  -0.00011  -0.00012   1.93902
   A29        1.93524   0.00002  -0.00003   0.00011   0.00008   1.93533
   A30        1.93157  -0.00003   0.00008  -0.00011  -0.00003   1.93154
   A31        1.89066   0.00000  -0.00003   0.00016   0.00013   1.89079
   A32        1.88222   0.00002  -0.00004   0.00001  -0.00004   1.88218
   A33        1.88303   0.00000   0.00004  -0.00006  -0.00002   1.88301
   A34        1.97120   0.00011  -0.00015   0.00029   0.00014   1.97134
   A35        1.91423  -0.00002   0.00008  -0.00004   0.00003   1.91426
   A36        1.91268  -0.00004   0.00002  -0.00012  -0.00010   1.91258
   A37        1.89484  -0.00006   0.00007  -0.00026  -0.00020   1.89464
   A38        1.89527  -0.00003   0.00005   0.00002   0.00007   1.89535
   A39        1.87293   0.00003  -0.00006   0.00010   0.00005   1.87298
   A40        1.93511  -0.00001  -0.00017   0.00019   0.00003   1.93514
   A41        1.93843  -0.00001  -0.00015   0.00023   0.00008   1.93851
   A42        1.90552  -0.00001   0.00017  -0.00017  -0.00001   1.90552
   A43        1.90526   0.00000  -0.00006  -0.00004  -0.00011   1.90515
   A44        1.88881   0.00002   0.00011  -0.00006   0.00005   1.88885
   A45        1.88947   0.00001   0.00012  -0.00016  -0.00004   1.88943
   A46        2.14377   0.00000   0.00008   0.00010   0.00018   2.14395
   A47        2.00977   0.00000   0.00003   0.00002   0.00005   2.00982
   A48        2.12891   0.00000  -0.00009  -0.00015  -0.00023   2.12868
   A49        1.91253  -0.00002  -0.00006  -0.00016  -0.00021   1.91232
   A50        1.94077  -0.00001   0.00004  -0.00004   0.00000   1.94077
   A51        1.92326   0.00001  -0.00015   0.00008  -0.00006   1.92320
   A52        1.94012   0.00003  -0.00011   0.00012   0.00001   1.94013
   A53        1.87778   0.00000  -0.00004   0.00001  -0.00004   1.87774
   A54        1.89136  -0.00001   0.00014   0.00000   0.00015   1.89151
   A55        1.88857  -0.00003   0.00013  -0.00017  -0.00005   1.88852
   A56        1.97589   0.00004  -0.00012  -0.00021  -0.00033   1.97555
   A57        1.90335  -0.00003   0.00007  -0.00003   0.00004   1.90339
   A58        1.90612   0.00000  -0.00013   0.00006  -0.00007   1.90605
   A59        1.90973  -0.00001   0.00007   0.00011   0.00018   1.90991
   A60        1.90873  -0.00003   0.00004  -0.00002   0.00002   1.90876
   A61        1.85619   0.00001   0.00008   0.00011   0.00019   1.85638
   A62        2.31259   0.00012  -0.00001  -0.00005  -0.00006   2.31253
   A63        2.14326  -0.00013  -0.00004   0.00005   0.00001   2.14327
   A64        1.82702   0.00001   0.00004   0.00004   0.00008   1.82710
   A65        1.91166  -0.00007  -0.00010  -0.00008  -0.00018   1.91148
   A66        2.25008   0.00007  -0.00006   0.00015   0.00009   2.25017
   A67        2.12116   0.00000   0.00017  -0.00008   0.00009   2.12125
   A68        1.90744  -0.00005   0.00011  -0.00006   0.00005   1.90749
   A69        2.18890   0.00001   0.00015  -0.00003   0.00012   2.18902
   A70        2.18676   0.00004  -0.00025   0.00008  -0.00016   2.18659
   A71        1.90556   0.00004  -0.00010  -0.00009  -0.00019   1.90537
   A72        2.20013   0.00003   0.00053  -0.00002   0.00052   2.20064
   A73        2.17740  -0.00007  -0.00044   0.00011  -0.00033   2.17707
   A74        1.87309   0.00007   0.00005   0.00019   0.00024   1.87333
   A75        2.21326  -0.00012   0.00031  -0.00016   0.00015   2.21341
   A76        2.19626   0.00005  -0.00037   0.00002  -0.00035   2.19591
   A77        1.94025   0.00002   0.00002  -0.00001   0.00001   1.94026
   A78        1.94163  -0.00001  -0.00004  -0.00003  -0.00007   1.94156
   A79        1.92404   0.00000  -0.00002  -0.00001  -0.00003   1.92401
   A80        1.89254   0.00000   0.00005  -0.00001   0.00003   1.89256
   A81        1.88004  -0.00001   0.00010  -0.00002   0.00009   1.88013
   A82        1.88325   0.00002  -0.00010   0.00008  -0.00002   1.88323
   A83        1.95125  -0.00001   0.00000  -0.00014  -0.00012   1.95114
   A84        1.90890   0.00000  -0.00015   0.00014  -0.00001   1.90888
   A85        1.90789   0.00000   0.00020  -0.00011   0.00008   1.90797
   A86        1.91719   0.00001  -0.00002   0.00013   0.00011   1.91730
   A87        1.91881  -0.00001   0.00004  -0.00009  -0.00006   1.91875
   A88        1.85740   0.00000  -0.00007   0.00008   0.00001   1.85741
   A89        2.28635   0.00002  -0.00017  -0.00019  -0.00034   2.28601
   A90        2.16806  -0.00004   0.00018   0.00014   0.00031   2.16837
   A91        1.82878   0.00002  -0.00001   0.00004   0.00003   1.82881
   A92        1.91360  -0.00004  -0.00002  -0.00007  -0.00009   1.91351
   A93        2.24870   0.00003   0.00011   0.00003   0.00014   2.24884
   A94        2.12081   0.00001  -0.00009   0.00004  -0.00006   2.12075
   A95        1.90025   0.00001   0.00002   0.00001   0.00003   1.90029
   A96        2.19261   0.00001  -0.00002   0.00007   0.00004   2.19265
   A97        2.19030  -0.00002   0.00001  -0.00008  -0.00008   2.19022
   A98        1.90951   0.00000  -0.00004  -0.00001  -0.00005   1.90946
   A99        2.19780  -0.00004   0.00004  -0.00008  -0.00004   2.19777
   A100       2.17584   0.00004   0.00001   0.00010   0.00010   2.17594
   A101       1.87262   0.00001   0.00006   0.00003   0.00007   1.87270
   A102       2.20459  -0.00034  -0.00175  -0.00172  -0.00348   2.20112
   A103       2.20418   0.00033   0.00181   0.00176   0.00356   2.20774
   A104       1.77876  -0.00024  -0.00222  -0.00232  -0.00453   1.77423
   A105       1.99766   0.00005  -0.00011   0.00065   0.00055   1.99821
   A106       2.26223   0.00032   0.00101   0.00235   0.00337   2.26560
   A107       2.12996  -0.00011  -0.00070  -0.00028  -0.00095   2.12902
   A108       2.12651  -0.00001   0.00036   0.00013   0.00048   2.12699
   A109       2.02666   0.00012   0.00033   0.00015   0.00046   2.02712
   A110       1.95722   0.00014  -0.00221  -0.00328  -0.00551   1.95171
   A111       2.14138   0.00002  -0.00049  -0.00020  -0.00067   2.14071
   A112       2.07207  -0.00003   0.00056   0.00003   0.00053   2.07261
   A113       2.06954   0.00002   0.00012   0.00019   0.00024   2.06978
   A114       1.98119   0.00018   0.00002  -0.00002  -0.00001   1.98118
   A115       1.89050   0.00012  -0.00126   0.00067  -0.00058   1.88991
   A116       1.91382   0.00000  -0.00009   0.00056   0.00047   1.91429
   A117       1.83618  -0.00019   0.00029  -0.00059  -0.00029   1.83589
   A118       1.93903  -0.00006   0.00064  -0.00004   0.00060   1.93963
   A119       1.89961  -0.00005   0.00038  -0.00065  -0.00028   1.89933
   A120       2.11071   0.00000  -0.00049  -0.00008  -0.00060   2.11011
   A121       2.03152  -0.00016   0.00056  -0.00029   0.00029   2.03181
   A122       2.14016   0.00016  -0.00003   0.00040   0.00038   2.14054
   A123       2.05329  -0.00005   0.00082  -0.00118  -0.00038   2.05290
   A124       2.06273  -0.00001  -0.00023   0.00006  -0.00018   2.06255
   A125       2.16274   0.00003  -0.00027   0.00028   0.00001   2.16275
   A126       2.04391  -0.00001   0.00014   0.00008   0.00021   2.04413
   A127       1.92002   0.00002  -0.00002   0.00020   0.00019   1.92021
   A128       1.89225  -0.00002   0.00022  -0.00015   0.00006   1.89232
   A129       1.91213  -0.00015   0.00056  -0.00052   0.00004   1.91217
   A130       1.91162   0.00000   0.00012  -0.00018  -0.00006   1.91156
   A131       1.92135   0.00011  -0.00091   0.00054  -0.00037   1.92099
   A132       1.90615   0.00004   0.00005   0.00010   0.00015   1.90630
   A133       1.90268   0.00003  -0.00014   0.00010  -0.00004   1.90264
   A134       1.90484   0.00001   0.00029  -0.00012   0.00017   1.90501
   A135       1.97903   0.00002  -0.00014   0.00016   0.00002   1.97904
   A136       1.87317  -0.00003   0.00004  -0.00007  -0.00003   1.87314
   A137       1.89789  -0.00005  -0.00018  -0.00025  -0.00043   1.89746
   A138       1.90335   0.00001   0.00015   0.00016   0.00031   1.90366
   A139       1.84730   0.00002   0.00150   0.00221   0.00367   1.85098
   A140       1.59693   0.00009   0.00005   0.00131   0.00136   1.59830
   A141       1.71421   0.00003  -0.00029  -0.00007  -0.00035   1.71386
   A142       3.06221   0.00009   0.00089   0.00185   0.00274   3.06494
   A143       1.76866   0.00009   0.00276   0.00238   0.00519   1.77385
   A144       1.62276   0.00012  -0.00013  -0.00002  -0.00015   1.62261
   A145       1.58009   0.00005   0.00084   0.00052   0.00137   1.58146
   A146       1.33639  -0.00007  -0.00225  -0.00181  -0.00409   1.33230
   A147       1.47459  -0.00002   0.00058   0.00108   0.00163   1.47622
   A148       1.51710  -0.00010  -0.00064  -0.00110  -0.00173   1.51537
   A149       1.49300  -0.00011  -0.00031  -0.00242  -0.00271   1.49028
   A150       1.48179  -0.00014  -0.00072  -0.00079  -0.00149   1.48030
   A151       1.33276  -0.00004  -0.00207  -0.00290  -0.00496   1.32780
   A152       3.10368  -0.00005  -0.00001  -0.00280  -0.00281   3.10088
   A153       3.61596   0.00011   0.00426   0.00459   0.00887   3.62483
   A154       3.31114   0.00012  -0.00024   0.00124   0.00102   3.31216
   A155       3.32536   0.00001  -0.00079   0.00384   0.00305   3.32841
   A156       3.12966  -0.00007   0.00064   0.00037   0.00101   3.13067
   A157       3.25382   0.00022   0.00100   0.00133   0.00233   3.25614
    D1        3.12631  -0.00001   0.00025  -0.00021   0.00005   3.12636
    D2        1.02272   0.00001  -0.00004   0.00007   0.00003   1.02274
    D3       -1.00403   0.00000   0.00004  -0.00006  -0.00001  -1.00404
    D4        1.03646  -0.00002   0.00029  -0.00024   0.00005   1.03650
    D5       -1.06714   0.00001   0.00000   0.00004   0.00002  -1.06712
    D6       -3.09389   0.00000   0.00008  -0.00009  -0.00002  -3.09391
    D7       -1.06842  -0.00001   0.00029  -0.00016   0.00014  -1.06828
    D8        3.11117   0.00001   0.00000   0.00012   0.00012   3.11129
    D9        1.08442   0.00001   0.00008  -0.00001   0.00008   1.08450
   D10       -1.91686   0.00005   0.00143   0.00141   0.00285  -1.91402
   D11        1.19284   0.00001   0.00189   0.00027   0.00217   1.19501
   D12        0.19918   0.00002   0.00159   0.00116   0.00275   0.20194
   D13       -2.97430  -0.00002   0.00204   0.00003   0.00207  -2.97223
   D14        2.22059   0.00002   0.00168   0.00119   0.00286   2.22345
   D15       -0.95290  -0.00002   0.00213   0.00005   0.00218  -0.95071
   D16        3.11116   0.00000  -0.00018  -0.00031  -0.00048   3.11068
   D17       -0.03662   0.00001   0.00022  -0.00067  -0.00045  -0.03707
   D18       -0.00273   0.00003  -0.00057   0.00068   0.00011  -0.00262
   D19        3.13268   0.00004  -0.00017   0.00032   0.00014   3.13282
   D20       -3.11672  -0.00001   0.00041   0.00000   0.00040  -3.11632
   D21        0.03031  -0.00001   0.00051   0.00015   0.00065   0.03096
   D22        0.00042  -0.00005   0.00076  -0.00087  -0.00011   0.00030
   D23       -3.13574  -0.00004   0.00086  -0.00073   0.00013  -3.13560
   D24        0.00406   0.00000   0.00017  -0.00023  -0.00007   0.00400
   D25       -3.06424  -0.00002   0.00104   0.00018   0.00121  -3.06303
   D26       -3.13183  -0.00001  -0.00020   0.00010  -0.00009  -3.13192
   D27        0.08305  -0.00003   0.00068   0.00052   0.00118   0.08423
   D28        0.00215   0.00005  -0.00070   0.00078   0.00008   0.00223
   D29       -3.13218  -0.00002  -0.00018  -0.00003  -0.00021  -3.13239
   D30        3.13828   0.00004  -0.00080   0.00063  -0.00017   3.13811
   D31        0.00395  -0.00003  -0.00028  -0.00018  -0.00046   0.00349
   D32       -0.00376  -0.00003   0.00033  -0.00034  -0.00001  -0.00377
   D33        3.06579  -0.00003  -0.00055  -0.00080  -0.00136   3.06443
   D34        3.13037   0.00004  -0.00020   0.00049   0.00029   3.13066
   D35       -0.08326   0.00003  -0.00108   0.00003  -0.00105  -0.08432
   D36        1.71655  -0.00004  -0.00122  -0.00119  -0.00241   1.71415
   D37       -2.93437   0.00011  -0.00127  -0.00074  -0.00201  -2.93638
   D38        0.09500  -0.00010  -0.00227  -0.00207  -0.00434   0.09066
   D39       -2.44597   0.00003  -0.00572   0.01961   0.01390  -2.43207
   D40       -1.41311   0.00003  -0.00186  -0.00156  -0.00342  -1.41653
   D41       -1.33802  -0.00005  -0.00017  -0.00067  -0.00084  -1.33886
   D42        0.29425   0.00011  -0.00022  -0.00022  -0.00045   0.29380
   D43       -2.95957  -0.00011  -0.00122  -0.00156  -0.00277  -2.96234
   D44        0.78264   0.00002  -0.00467   0.02013   0.01547   0.79811
   D45        1.81550   0.00002  -0.00081  -0.00104  -0.00185   1.81365
   D46        1.09018   0.00001   0.00134  -0.00032   0.00102   1.09120
   D47       -3.07704   0.00000   0.00138  -0.00049   0.00088  -3.07616
   D48       -1.02523   0.00000   0.00136  -0.00046   0.00090  -1.02433
   D49       -1.01344   0.00000   0.00140  -0.00053   0.00088  -1.01257
   D50        1.10252  -0.00001   0.00144  -0.00070   0.00074   1.10326
   D51       -3.12885  -0.00001   0.00143  -0.00067   0.00076  -3.12809
   D52       -3.10246   0.00000   0.00133  -0.00046   0.00087  -3.10159
   D53       -0.98650   0.00000   0.00137  -0.00063   0.00074  -0.98577
   D54        1.06531   0.00000   0.00135  -0.00059   0.00075   1.06607
   D55       -1.06755   0.00001   0.00211  -0.00108   0.00103  -1.06652
   D56        1.05403   0.00000   0.00181  -0.00084   0.00097   1.05499
   D57        3.13626   0.00000   0.00198  -0.00101   0.00096   3.13722
   D58        3.08873   0.00000   0.00207  -0.00103   0.00103   3.08977
   D59       -1.07288  -0.00001   0.00177  -0.00080   0.00097  -1.07191
   D60        1.00935  -0.00001   0.00193  -0.00097   0.00096   1.01031
   D61        1.05770   0.00002   0.00207  -0.00102   0.00105   1.05875
   D62       -3.10391   0.00000   0.00177  -0.00079   0.00098  -3.10293
   D63       -1.02168   0.00000   0.00193  -0.00096   0.00098  -1.02070
   D64       -0.95916  -0.00002  -0.00117   0.00254   0.00136  -0.95779
   D65        2.14206  -0.00007  -0.00041   0.00168   0.00127   2.14333
   D66       -3.10008   0.00000  -0.00083   0.00215   0.00132  -3.09877
   D67        0.00113  -0.00004  -0.00006   0.00129   0.00123   0.00236
   D68        1.13025  -0.00002  -0.00100   0.00240   0.00140   1.13165
   D69       -2.05172  -0.00007  -0.00023   0.00154   0.00131  -2.05040
   D70       -3.00935   0.00010  -0.00076   0.00055  -0.00022  -3.00957
   D71        0.09225   0.00005   0.00000  -0.00030  -0.00030   0.09194
   D72       -0.02822  -0.00009   0.00206  -0.00041   0.00165  -0.02657
   D73        2.28525   0.00000   0.00011  -0.00195  -0.00184   2.28341
   D74       -1.05695   0.00000  -0.00077  -0.00038  -0.00116  -1.05810
   D75        1.07343   0.00000  -0.00072  -0.00040  -0.00112   1.07231
   D76        3.09514   0.00000  -0.00065  -0.00025  -0.00091   3.09423
   D77       -3.13754   0.00000  -0.00065  -0.00042  -0.00106  -3.13860
   D78       -1.00716   0.00000  -0.00059  -0.00043  -0.00102  -1.00819
   D79        1.01454   0.00000  -0.00053  -0.00029  -0.00081   1.01373
   D80        1.05198   0.00000  -0.00064  -0.00033  -0.00096   1.05101
   D81       -3.10083   0.00000  -0.00058  -0.00034  -0.00092  -3.10176
   D82       -1.07913   0.00000  -0.00052  -0.00020  -0.00071  -1.07984
   D83        0.41399  -0.00007  -0.00384  -0.00804  -0.01188   0.40211
   D84       -2.75949  -0.00003  -0.00401  -0.00580  -0.00980  -2.76929
   D85       -1.71282  -0.00006  -0.00390  -0.00794  -0.01184  -1.72466
   D86        1.39689  -0.00002  -0.00406  -0.00570  -0.00976   1.38713
   D87        2.54363  -0.00005  -0.00406  -0.00813  -0.01218   2.53145
   D88       -0.62985  -0.00002  -0.00422  -0.00589  -0.01011  -0.63995
   D89        3.11790  -0.00007  -0.00038   0.00060   0.00022   3.11813
   D90        0.00207   0.00001  -0.00076   0.00115   0.00039   0.00246
   D91        0.00402  -0.00010  -0.00024  -0.00134  -0.00158   0.00244
   D92       -3.11182  -0.00001  -0.00062  -0.00079  -0.00141  -3.11323
   D93       -3.11991   0.00004  -0.00041  -0.00048  -0.00089  -3.12080
   D94        0.00807   0.00003   0.00009  -0.00062  -0.00053   0.00754
   D95       -0.00261   0.00007  -0.00054   0.00123   0.00069  -0.00192
   D96        3.12537   0.00005  -0.00004   0.00109   0.00105   3.12642
   D97       -0.00402   0.00009   0.00094   0.00099   0.00193  -0.00210
   D98       -3.11060   0.00008   0.00136  -0.00064   0.00071  -3.10989
   D99        3.11406   0.00001   0.00128   0.00049   0.00177   3.11583
   D100       0.00748   0.00000   0.00170  -0.00114   0.00056   0.00804
   D101       0.00020  -0.00002   0.00115  -0.00066   0.00049   0.00069
   D102      -3.12720   0.00000   0.00133  -0.00048   0.00085  -3.12635
   D103      -3.12780   0.00000   0.00065  -0.00052   0.00013  -3.12767
   D104       0.02798   0.00002   0.00083  -0.00034   0.00049   0.02847
   D105       0.00230  -0.00005  -0.00127  -0.00019  -0.00146   0.00084
   D106       3.10931  -0.00004  -0.00167   0.00142  -0.00025   3.10907
   D107       3.12993  -0.00006  -0.00144  -0.00037  -0.00180   3.12813
   D108      -0.04624  -0.00006  -0.00184   0.00124  -0.00059  -0.04683
   D109      -0.04105  -0.00001  -0.00066   0.00075   0.00007  -0.04098
   D110      -1.65382  -0.00014  -0.00077  -0.00076  -0.00154  -1.65536
   D111       1.68153   0.00004  -0.00066   0.00094   0.00031   1.68184
   D112      -3.11308  -0.00009  -0.00123  -0.00173  -0.00294  -3.11602
   D113      -3.14141  -0.00003  -0.00018  -0.00118  -0.00137   3.14040
   D114       1.52901  -0.00016  -0.00029  -0.00268  -0.00299   1.52602
   D115      -1.41882   0.00003  -0.00017  -0.00099  -0.00114  -1.41996
   D116       0.06975  -0.00010  -0.00075  -0.00366  -0.00439   0.06536
   D117      -1.06191   0.00001   0.00035   0.00008   0.00044  -1.06147
   D118       3.09398   0.00000   0.00047  -0.00009   0.00038   3.09437
   D119       1.06674  -0.00001   0.00053  -0.00020   0.00034   1.06708
   D120       1.04919   0.00000   0.00039   0.00004   0.00043   1.04962
   D121      -1.07810   0.00000   0.00051  -0.00013   0.00037  -1.07773
   D122      -3.10534  -0.00001   0.00058  -0.00024   0.00033  -3.10501
   D123       3.13769   0.00001   0.00023   0.00012   0.00034   3.13803
   D124       1.01040   0.00000   0.00035  -0.00006   0.00029   1.01068
   D125      -1.01685   0.00000   0.00041  -0.00017   0.00024  -1.01661
   D126       0.11706   0.00005  -0.00166  -0.00050  -0.00217   0.11488
   D127      -3.02195   0.00001  -0.00153  -0.00157  -0.00311  -3.02507
   D128       2.23957   0.00005  -0.00186  -0.00033  -0.00219   2.23738
   D129      -0.89944   0.00002  -0.00173  -0.00139  -0.00313  -0.90257
   D130      -2.00531   0.00005  -0.00194  -0.00021  -0.00215  -2.00746
   D131       1.13887   0.00002  -0.00181  -0.00127  -0.00309   1.13577
   D132      -3.13573   0.00005  -0.00026  -0.00027  -0.00054  -3.13627
   D133       0.01863   0.00001  -0.00055   0.00045  -0.00011   0.01852
   D134       0.00365   0.00008  -0.00037   0.00064   0.00026   0.00392
   D135      -3.12517   0.00004  -0.00066   0.00137   0.00069  -3.12448
   D136       3.13576  -0.00004  -0.00007  -0.00007  -0.00013   3.13563
   D137       0.00073  -0.00001   0.00040  -0.00013   0.00027   0.00100
   D138      -0.00382  -0.00007   0.00003  -0.00090  -0.00086  -0.00468
   D139      -3.13884  -0.00003   0.00050  -0.00096  -0.00046  -3.13931
   D140      -0.00218  -0.00006   0.00058  -0.00015   0.00044  -0.00174
   D141       3.07823  -0.00009   0.00229   0.00106   0.00330   3.08153
   D142       3.12775  -0.00002   0.00085  -0.00081   0.00005   3.12780
   D143      -0.07503  -0.00006   0.00255   0.00040   0.00291  -0.07212
   D144       0.00263   0.00003   0.00034   0.00085   0.00118   0.00381
   D145      -3.13100   0.00004  -0.00046  -0.00019  -0.00067  -3.13167
   D146       3.13767   0.00000  -0.00013   0.00091   0.00078   3.13845
   D147       0.00404   0.00000  -0.00093  -0.00012  -0.00107   0.00298
   D148      -0.00030   0.00002  -0.00056  -0.00043  -0.00099  -0.00129
   D149      -3.08073   0.00008  -0.00200  -0.00148  -0.00354  -3.08428
   D150       3.13344   0.00001   0.00023   0.00059   0.00083   3.13428
   D151       0.05302   0.00007  -0.00122  -0.00046  -0.00173   0.05129
   D152      -1.40421   0.00004  -0.00066   0.00055  -0.00008  -1.40429
   D153       0.44499   0.00007   0.00084   0.00285   0.00368   0.44867
   D154       1.77478  -0.00001  -0.00137   0.00111  -0.00030   1.77448
   D155       3.11139  -0.00004  -0.00341  -0.00175  -0.00518   3.10621
   D156       1.66489  -0.00001   0.00120   0.00189   0.00313   1.66803
   D157      -2.76910   0.00002   0.00270   0.00419   0.00689  -2.76220
   D158      -1.43931  -0.00006   0.00049   0.00245   0.00292  -1.43639
   D159      -0.10269  -0.00009  -0.00155  -0.00041  -0.00197  -0.10467
   D160       1.86193  -0.00002  -0.00178  -0.00462  -0.00644   1.85549
   D161       0.01028  -0.00005  -0.00342  -0.00693  -0.01035  -0.00007
   D162      -1.32463   0.00002  -0.00108  -0.00500  -0.00605  -1.33068
   D163      -2.66284   0.00005   0.00093  -0.00231  -0.00136  -2.66419
   D164      -0.44432  -0.00009   0.00117  -0.00446  -0.00333  -0.44766
   D165      -2.29598  -0.00013  -0.00047  -0.00677  -0.00724  -2.30322
   D166       2.65230  -0.00005   0.00187  -0.00484  -0.00294   2.64936
   D167       1.31409  -0.00003   0.00389  -0.00215   0.00175   1.31584
   D168       0.90126  -0.00004  -0.00091   0.00137   0.00043   0.90169
   D169      -2.25225  -0.00006  -0.00154   0.00169   0.00012  -2.25214
   D170       0.04039  -0.00011   0.00092  -0.00301  -0.00212   0.03827
   D171      -3.12244  -0.00005   0.00640  -0.00155   0.00484  -3.11759
   D172      -3.08992  -0.00009   0.00152  -0.00332  -0.00182  -3.09175
   D173       0.03043  -0.00003   0.00700  -0.00185   0.00514   0.03557
   D174      -1.06950  -0.00001   0.00007  -0.00833  -0.00827  -1.07777
   D175       0.97142  -0.00002   0.00019  -0.00843  -0.00823   0.96319
   D176       3.09683   0.00001   0.00050  -0.00820  -0.00770   3.08913
   D177       2.06083  -0.00004  -0.00054  -0.00803  -0.00857   2.05227
   D178      -2.18142  -0.00005  -0.00041  -0.00813  -0.00853  -2.18996
   D179      -0.05602  -0.00001  -0.00010  -0.00790  -0.00800  -0.06402
   D180       0.80666  -0.00005   0.00305  -0.02155  -0.01852   0.78815
   D181       2.94491   0.00000  -0.00146  -0.00124  -0.00272   2.94219
   D182       1.29734  -0.00014  -0.00146  -0.00117  -0.00262   1.29472
   D183      -1.73928   0.00008  -0.00033   0.00004  -0.00029  -1.73957
   D184      -0.24137  -0.00004  -0.00086  -0.00003  -0.00087  -0.24225
   D185      -1.72955   0.00007  -0.00465  -0.00245  -0.00711  -1.73665
   D186       0.30281   0.00001  -0.00510  -0.00275  -0.00785   0.29496
   D187       2.37361   0.00002  -0.00544  -0.00282  -0.00826   2.36535
   D188       1.43326   0.00001  -0.01014  -0.00391  -0.01406   1.41920
   D189      -2.81758  -0.00005  -0.01059  -0.00421  -0.01480  -2.83238
   D190      -0.74678  -0.00004  -0.01093  -0.00429  -0.01521  -0.76199
   D191       0.77635  -0.00002   0.00253   0.00118   0.00372   0.78007
   D192      -2.40697   0.00002   0.00378   0.00189   0.00568  -2.40129
   D193      -1.28763  -0.00014   0.00387   0.00075   0.00462  -1.28301
   D194       1.81223  -0.00010   0.00512   0.00146   0.00658   1.81881
   D195       2.94277   0.00006   0.00294   0.00188   0.00482   2.94758
   D196      -0.24055   0.00011   0.00418   0.00259   0.00677  -0.23378
   D197       1.22645   0.00005   0.00166   0.00352   0.00520   1.23165
   D198      -1.87077   0.00001   0.00032   0.00279   0.00313  -1.86764
   D199      -0.00600   0.00007  -0.00182   0.00149  -0.00033  -0.00633
   D200      -2.96439   0.00003   0.00067  -0.00129  -0.00063  -2.96502
   D201       3.09310   0.00011  -0.00056   0.00219   0.00164   3.09473
   D202       0.13471   0.00007   0.00192  -0.00058   0.00134   0.13605
   D203       1.99334  -0.00010  -0.00084  -0.00389  -0.00468   1.98866
   D204      -2.70314  -0.00003  -0.00103  -0.00289  -0.00390  -2.70704
   D205       0.29373  -0.00010  -0.00024  -0.00351  -0.00370   0.29003
   D206      -1.21839  -0.00002  -0.00023  -0.00142  -0.00163  -1.22003
   D207      -2.31978   0.00005  -0.00343   0.00387   0.00045  -2.31934
   D208      -0.22976   0.00004  -0.00316   0.00368   0.00052  -0.22924
   D209       1.84901  -0.00001  -0.00265   0.00341   0.00076   1.84977
   D210       1.00320   0.00001  -0.00094   0.00113   0.00019   1.00339
   D211       3.09322   0.00000  -0.00067   0.00093   0.00027   3.09349
   D212      -1.11120  -0.00005  -0.00016   0.00066   0.00051  -1.11069
         Item               Value     Threshold  Converged?
 Maximum Force            0.000471     0.000450     NO 
 RMS     Force            0.000074     0.000300     YES
 Maximum Displacement     0.046819     0.001800     NO 
 RMS     Displacement     0.008908     0.001200     NO 
 Predicted change in Energy=-1.498124D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.603712    3.163032   -2.402134
      2          6           0        4.035792    1.832458   -2.964911
      3          6           0        2.644882    1.524523   -2.484198
      4          6           0        2.151146    0.563594   -1.613062
      5          7           0        1.521972    2.274615   -2.867490
      6          6           0        0.414336    1.759898   -2.234492
      7          7           0        0.763173    0.721125   -1.462424
      8          6           0        5.430171    0.765262    0.639260
      9          6           0        5.914047   -0.386771    1.546430
     10          6           0        5.268926   -1.750240    1.188018
     11          6           0        3.758359   -1.693846    1.349177
     12          8           0        3.198341   -1.340412    2.420968
     13          8           0        3.047072   -2.005823    0.235459
     14          6           0        0.186453    4.902867    2.938348
     15          6           0       -0.299879    3.741368    3.833611
     16          6           0       -0.643050    2.496869    3.056595
     17          6           0       -0.248887    2.031524    1.811038
     18          7           0       -1.490434    1.495575    3.559011
     19          6           0       -1.590217    0.481142    2.637927
     20          7           0       -0.844473    0.784710    1.566316
     21          6           0       -4.350055    4.149830   -0.992798
     22          6           0       -4.780835    2.933809   -1.841335
     23          6           0       -3.846767    1.768836   -1.662021
     24          6           0       -2.780198    1.584884   -0.798834
     25          7           0       -3.913344    0.579531   -2.408457
     26          6           0       -2.910165   -0.263824   -1.992129
     27          7           0       -2.211318    0.324991   -1.016070
     28          1           0        5.622427    3.327755   -2.772511
     29          1           0        4.636992    3.138012   -1.307305
     30          1           0        3.995225    4.025324   -2.706183
     31          1           0        4.688310    1.005710   -2.664264
     32          1           0        4.057878    1.862464   -4.064424
     33          1           0        2.691440   -0.216739   -1.100441
     34          1           0        1.528479    3.058860   -3.506872
     35          1           0       -0.582765    2.147802   -2.361387
     36          1           0        4.350286    0.927751    0.749151
     37          1           0        5.641278    0.547255   -0.417204
     38          1           0        5.939501    1.702744    0.898473
     39          1           0        7.005531   -0.485283    1.468884
     40          1           0        5.680780   -0.153652    2.592784
     41          1           0        5.510060   -2.041826    0.160367
     42          1           0        5.658037   -2.522672    1.865192
     43          1           0        1.094596    4.626493    2.388581
     44          1           0        0.424523    5.779037    3.551731
     45          1           0       -0.582931    5.191873    2.212051
     46          1           0        0.479816    3.507449    4.573514
     47          1           0       -1.180974    4.069224    4.404964
     48          1           0        0.422306    2.484672    1.100412
     49          1           0       -1.946511    1.511852    4.462669
     50          1           0       -2.182400   -0.415957    2.741361
     51          1           0       -4.350029    3.906511    0.076554
     52          1           0       -3.345791    4.492577   -1.270589
     53          1           0       -5.044448    4.983324   -1.145144
     54          1           0       -4.817418    3.223594   -2.902165
     55          1           0       -5.804154    2.640353   -1.563605
     56          1           0       -2.398497    2.251875   -0.046203
     57          1           0       -4.585481    0.378110   -3.138218
     58          1           0       -2.705081   -1.244906   -2.386481
     59          8           0        0.756230   -1.434251    0.813157
     60          1           0        0.932917   -1.141189    1.733188
     61          1           0        1.956939   -1.802002    0.415801
     62          6           0       -3.309312   -3.085534    1.120284
     63          8           0       -2.793797   -2.131911    1.764171
     64          7           0       -2.542816   -4.011750    0.451363
     65          6           0       -1.081676   -3.989956    0.473610
     66          6           0       -0.459805   -3.353616   -0.776545
     67          8           0       -0.922246   -2.262163   -1.257316
     68          7           0        0.616020   -3.981134   -1.298068
     69          1           0       -0.760030   -3.357090    1.308056
     70          1           0       -0.699459   -5.005758    0.632048
     71          1           0       -3.008674   -4.745847   -0.067867
     72          1           0        0.950488   -4.821534   -0.837655
     73          6           0        1.469033   -3.409560   -2.355809
     74          1           0        1.646924   -4.155475   -3.138079
     75          1           0        0.955674   -2.546812   -2.784343
     76          1           0        2.421761   -3.084157   -1.922956
     77          6           0       -4.814558   -3.286655    1.051696
     78          1           0       -5.197893   -3.461103    2.063373
     79          1           0       -5.283012   -2.369318    0.679098
     80          1           0       -5.112525   -4.125334    0.413511
     81         29           0       -0.581003   -0.410017   -0.104655
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0946841      0.0737833      0.0626700
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5149.9876049046 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33944 LenP2D=  123118.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001261    0.000720    0.000578 Ang=  -0.18 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47914225     A.U. after   16 cycles
            NFock= 16  Conv=0.37D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33944 LenP2D=  123118.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000041783   -0.000043423   -0.000021207
      3        6           0.000057191    0.000054520   -0.000072213
      4        6           0.000064757    0.000069298    0.000092141
      5        7          -0.000035988   -0.000062851    0.000035623
      6        6          -0.000060470    0.000152677   -0.000167059
      7        7           0.000014908    0.000119870    0.000047421
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000003837   -0.000060158   -0.000060491
     10        6           0.000094525    0.000037296    0.000019957
     11        6          -0.000140041    0.000025217    0.000045217
     12        8          -0.000006384    0.000026408    0.000031205
     13        8           0.000180067    0.000056435   -0.000043128
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000037516   -0.000031480    0.000023137
     16        6          -0.000066128    0.000045204    0.000000443
     17        6          -0.000010855   -0.000014492   -0.000102641
     18        7           0.000041362   -0.000013201    0.000099835
     19        6          -0.000241178   -0.000119239   -0.000200655
     20        7           0.000302355    0.000225698    0.000225991
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000007371   -0.000016461   -0.000067634
     23        6          -0.000066504    0.000006570   -0.000096485
     24        6          -0.000000977   -0.000023961    0.000117603
     25        7          -0.000023238   -0.000131581   -0.000072941
     26        6          -0.000032533   -0.000029241    0.000109420
     27        7           0.000180614    0.000390057   -0.000027146
     28        1          -0.000005573   -0.000027853    0.000016773
     29        1          -0.000006680   -0.000013267    0.000027987
     30        1          -0.000010371   -0.000025175    0.000010273
     31        1           0.000015172   -0.000015364   -0.000005042
     32        1          -0.000007386    0.000026459   -0.000005106
     33        1           0.000010205   -0.000053307   -0.000000950
     34        1          -0.000013897   -0.000021789    0.000026549
     35        1           0.000004933   -0.000023910    0.000052080
     36        1          -0.000002782    0.000007205    0.000000382
     37        1          -0.000008292   -0.000009016   -0.000007146
     38        1          -0.000001024    0.000029241    0.000005444
     39        1           0.000004039    0.000022550   -0.000016177
     40        1           0.000012296    0.000001113    0.000015889
     41        1           0.000002768    0.000002510    0.000005908
     42        1          -0.000022224   -0.000028152    0.000040739
     43        1           0.000003224    0.000009313   -0.000010316
     44        1           0.000015527   -0.000017699   -0.000014539
     45        1           0.000000141   -0.000038762   -0.000018609
     46        1           0.000018512    0.000002075    0.000011700
     47        1          -0.000000672   -0.000006309   -0.000028023
     48        1          -0.000018905    0.000056105    0.000015317
     49        1           0.000003103   -0.000036626   -0.000002885
     50        1          -0.000020116    0.000023332    0.000041516
     51        1          -0.000000130   -0.000006426    0.000013947
     52        1          -0.000001374    0.000013847    0.000003611
     53        1           0.000009707    0.000009237    0.000011546
     54        1           0.000027746    0.000017069   -0.000005471
     55        1          -0.000021367    0.000000462    0.000042170
     56        1           0.000072059    0.000037825    0.000024396
     57        1           0.000007010    0.000014909    0.000006684
     58        1           0.000040412    0.000000075    0.000001640
     59        8           0.000121875   -0.000398577    0.000020249
     60        1           0.000009602    0.000139191   -0.000030742
     61        1          -0.000220173    0.000134951   -0.000048521
     62        6          -0.000050971   -0.000658791    0.000229644
     63        8           0.000227584    0.000543867   -0.000162528
     64        7          -0.000574223    0.000393671   -0.000169409
     65        6           0.000662397   -0.000005937   -0.000363489
     66        6           0.000054365   -0.000381669   -0.000096570
     67        8           0.000174801    0.000498925    0.000000491
     68        7          -0.000108672    0.000018708    0.000264147
     69        1          -0.000253742   -0.000038859    0.000143240
     70        1          -0.000106021    0.000003425    0.000010962
     71        1           0.000028606    0.000064920    0.000091758
     72        1           0.000059812    0.000031267   -0.000078344
     73        6          -0.000199845    0.000060954   -0.000210210
     74        1           0.000089814   -0.000033516    0.000001592
     75        1           0.000014741    0.000006087    0.000021894
     76        1           0.000058074   -0.000020987    0.000104921
     77        6           0.000030857   -0.000068919   -0.000048868
     78        1           0.000045777    0.000033263    0.000038859
     79        1          -0.000008830    0.000007557    0.000044334
     80        1          -0.000007465    0.000004671    0.000014800
     81       29          -0.000394819   -0.001075972    0.000028182
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001075972 RMS     0.000145177

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000446133 RMS     0.000062743
 Search for a local minimum.
 Step number  31 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
 DE= -2.25D-05 DEPred=-1.50D-05 R= 1.50D+00
 TightC=F SS=  1.41D+00  RLast= 7.79D-02 DXNew= 3.4241D+00 2.3370D-01
 Trust test= 1.50D+00 RLast= 7.79D-02 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00070   0.00115   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00230   0.00247   0.00297   0.00382   0.00408
     Eigenvalues ---    0.00483   0.00611   0.00732   0.00770   0.00838
     Eigenvalues ---    0.00863   0.00988   0.01292   0.01305   0.01406
     Eigenvalues ---    0.01442   0.01442   0.01521   0.01598   0.01772
     Eigenvalues ---    0.01780   0.01827   0.01831   0.01849   0.01897
     Eigenvalues ---    0.01957   0.01986   0.02025   0.02089   0.02136
     Eigenvalues ---    0.02255   0.02265   0.02293   0.02333   0.02409
     Eigenvalues ---    0.02525   0.02649   0.02688   0.02900   0.03103
     Eigenvalues ---    0.03500   0.03600   0.03933   0.03963   0.04018
     Eigenvalues ---    0.04144   0.04362   0.04599   0.04747   0.04815
     Eigenvalues ---    0.05178   0.05241   0.05380   0.05380   0.05386
     Eigenvalues ---    0.05389   0.05415   0.05441   0.05476   0.05513
     Eigenvalues ---    0.05525   0.05528   0.05533   0.05702   0.05943
     Eigenvalues ---    0.06387   0.06848   0.07116   0.07458   0.07490
     Eigenvalues ---    0.07652   0.07687   0.08070   0.08296   0.08425
     Eigenvalues ---    0.09028   0.09148   0.09256   0.09463   0.09533
     Eigenvalues ---    0.10478   0.10988   0.11752   0.12050   0.12467
     Eigenvalues ---    0.12539   0.12814   0.12856   0.12962   0.13269
     Eigenvalues ---    0.13392   0.13457   0.14272   0.14783   0.15841
     Eigenvalues ---    0.15891   0.15958   0.15975   0.15987   0.15994
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16002   0.16003   0.16004   0.16005   0.16009
     Eigenvalues ---    0.16011   0.16016   0.16030   0.16034   0.16050
     Eigenvalues ---    0.16129   0.16189   0.16210   0.16509   0.16721
     Eigenvalues ---    0.17277   0.18137   0.18945   0.19993   0.21245
     Eigenvalues ---    0.21505   0.21693   0.22294   0.22400   0.22654
     Eigenvalues ---    0.22811   0.22885   0.23074   0.23511   0.23662
     Eigenvalues ---    0.23866   0.24403   0.24495   0.25061   0.25165
     Eigenvalues ---    0.25377   0.25928   0.26198   0.27100   0.27467
     Eigenvalues ---    0.27898   0.28090   0.28104   0.28208   0.29794
     Eigenvalues ---    0.30215   0.30403   0.31054   0.31505   0.31658
     Eigenvalues ---    0.31753   0.33607   0.33658   0.33658   0.33664
     Eigenvalues ---    0.33671   0.33815   0.33838   0.33863   0.33898
     Eigenvalues ---    0.33912   0.33970   0.33981   0.33999   0.34032
     Eigenvalues ---    0.34047   0.34063   0.34086   0.34100   0.34120
     Eigenvalues ---    0.34167   0.34169   0.34178   0.34190   0.34208
     Eigenvalues ---    0.34230   0.34230   0.34248   0.34309   0.34649
     Eigenvalues ---    0.34793   0.35393   0.36064   0.36287   0.36329
     Eigenvalues ---    0.36364   0.36390   0.36488   0.37055   0.39266
     Eigenvalues ---    0.39471   0.40249   0.42365   0.42531   0.42790
     Eigenvalues ---    0.45148   0.45190   0.45387   0.45527   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45756   0.48425   0.48570
     Eigenvalues ---    0.49199   0.49650   0.51478   0.53466   0.54918
     Eigenvalues ---    0.54920   0.55100   0.55524   0.72173   0.78343
     Eigenvalues ---    0.794721000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29   28   27
 RFO step:  Lambda=-4.81327777D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.06057   -0.45057   -1.58225    0.98137   -0.00912
 Iteration  1 RMS(Cart)=  0.01589320 RMS(Int)=  0.00018295
 Iteration  2 RMS(Cart)=  0.00038430 RMS(Int)=  0.00002241
 Iteration  3 RMS(Cart)=  0.00000062 RMS(Int)=  0.00002241
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599  -0.00006   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250  -0.00013   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00005   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299  -0.00001   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00005   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695  -0.00002   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00003   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547  -0.00004   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582  -0.00008   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00004   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00000   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00004   0.00000   0.00000   0.00000  -0.89220
    R1        2.93345  -0.00006  -0.00021   0.00009  -0.00012   2.93333
    R2        2.07190   0.00000  -0.00003   0.00003  -0.00003   2.07187
    R3        2.07042   0.00003   0.00005   0.00001   0.00006   2.07048
    R4        2.07548   0.00001   0.00002  -0.00001   0.00002   2.07550
    R5        2.84122   0.00000  -0.00017   0.00015   0.00000   2.84122
    R6        2.06982  -0.00002  -0.00003  -0.00002  -0.00005   2.06976
    R7        2.07897   0.00000  -0.00002  -0.00001  -0.00003   2.07894
    R8        2.62259  -0.00002  -0.00022   0.00006  -0.00017   2.62242
    R9        2.65268  -0.00001   0.00015  -0.00001   0.00015   2.65283
   R10        2.65503  -0.00009  -0.00023  -0.00007  -0.00030   2.65473
   R11        2.03847  -0.00005  -0.00016  -0.00008  -0.00024   2.03823
   R12        2.59965   0.00003  -0.00012  -0.00001  -0.00011   2.59953
   R13        1.91217   0.00000   0.00002   0.00001   0.00003   1.91219
   R14        2.53310  -0.00003   0.00002  -0.00003  -0.00001   2.53309
   R15        2.03598   0.00001   0.00001   0.00001   0.00002   2.03600
   R16        4.19580  -0.00015  -0.00495  -0.00451  -0.00945   4.18635
   R17        2.91794   0.00001   0.00000   0.00001   0.00000   2.91795
   R18        2.07408   0.00000   0.00001  -0.00004  -0.00002   2.07406
   R19        2.07716   0.00001   0.00006  -0.00001   0.00005   2.07721
   R20        2.07481  -0.00002  -0.00010   0.00002  -0.00009   2.07473
   R21        2.92980   0.00002   0.00007   0.00009   0.00017   2.92997
   R22        2.07617   0.00000  -0.00002   0.00000  -0.00002   2.07615
   R23        2.07321   0.00002   0.00002  -0.00001   0.00001   2.07322
   R24        2.87274  -0.00010  -0.00041  -0.00024  -0.00064   2.87209
   R25        2.06943  -0.00001  -0.00002  -0.00002  -0.00004   2.06939
   R26        2.07580   0.00001   0.00003  -0.00001   0.00002   2.07582
   R27        2.38081   0.00002   0.00007   0.00003   0.00010   2.38091
   R28        2.56587   0.00011   0.00037   0.00014   0.00053   2.56640
   R29        2.12328  -0.00012  -0.00319  -0.00088  -0.00406   2.11921
   R30        2.91967  -0.00002  -0.00009  -0.00009  -0.00019   2.91948
   R31        2.07298   0.00001   0.00003  -0.00001   0.00003   2.07300
   R32        2.07060   0.00000  -0.00002  -0.00002  -0.00003   2.07057
   R33        2.07266   0.00003   0.00006   0.00003   0.00008   2.07274
   R34        2.84735   0.00004  -0.00007  -0.00011  -0.00020   2.84714
   R35        2.07878  -0.00001   0.00002   0.00001   0.00003   2.07882
   R36        2.07892  -0.00002   0.00005  -0.00002   0.00003   2.07896
   R37        2.62075   0.00007  -0.00011  -0.00005  -0.00017   2.62058
   R38        2.65442  -0.00004   0.00030  -0.00002   0.00027   2.65469
   R39        2.65179   0.00003   0.00010  -0.00002   0.00007   2.65186
   R40        2.03603  -0.00002   0.00000   0.00000   0.00000   2.03603
   R41        2.59617   0.00005   0.00002   0.00004   0.00006   2.59623
   R42        1.91308   0.00000   0.00000   0.00001   0.00000   1.91308
   R43        2.53297  -0.00019  -0.00012  -0.00011  -0.00022   2.53274
   R44        2.04070   0.00001   0.00032   0.00007   0.00039   2.04109
   R45        3.91357   0.00004  -0.00003  -0.00104  -0.00108   3.91249
   R46        2.91796   0.00000   0.00007   0.00006   0.00017   2.91812
   R47        2.07243   0.00001  -0.00002   0.00001  -0.00002   2.07241
   R48        2.07284   0.00000   0.00000  -0.00002  -0.00001   2.07283
   R49        2.07018   0.00000  -0.00004   0.00003  -0.00002   2.07016
   R50        2.84201  -0.00003   0.00003  -0.00003   0.00001   2.84202
   R51        2.07928   0.00000   0.00006  -0.00005   0.00001   2.07929
   R52        2.07907  -0.00001  -0.00005   0.00002  -0.00003   2.07904
   R53        2.61609  -0.00001  -0.00008  -0.00013  -0.00022   2.61587
   R54        2.65642  -0.00007  -0.00010   0.00001  -0.00007   2.65635
   R55        2.64437   0.00002   0.00034   0.00009   0.00043   2.64480
   R56        2.03269  -0.00003  -0.00002  -0.00007  -0.00009   2.03259
   R57        2.59859   0.00005   0.00010   0.00004   0.00016   2.59875
   R58        1.91310   0.00000  -0.00001   0.00000  -0.00001   1.91309
   R59        2.52671  -0.00004  -0.00028  -0.00003  -0.00032   2.52640
   R60        2.03538   0.00000  -0.00002   0.00001  -0.00001   2.03537
   R61        3.79305  -0.00003  -0.00085   0.00023  -0.00062   3.79243
   R62        1.85498  -0.00006   0.00055   0.00002   0.00057   1.85554
   R63        2.48902   0.00014   0.00579   0.00184   0.00763   2.49664
   R64        3.62494  -0.00007  -0.00247  -0.00011  -0.00258   3.62236
   R65        2.38266  -0.00038  -0.00017  -0.00044  -0.00061   2.38205
   R66        2.59990   0.00045  -0.00003   0.00072   0.00071   2.60061
   R67        2.87271   0.00006  -0.00010   0.00002  -0.00008   2.87263
   R68        6.36753   0.00011   0.03843   0.03813   0.07653   6.44407
   R69        2.76178  -0.00032  -0.00031  -0.00045  -0.00073   2.76105
   R70        1.91369   0.00001   0.00005   0.00001   0.00007   1.91376
   R71        2.89969  -0.00010  -0.00117   0.00038  -0.00078   2.89891
   R72        2.07033   0.00023   0.00061  -0.00001   0.00061   2.07094
   R73        2.07272   0.00003   0.00018   0.00001   0.00018   2.07290
   R74        2.41727  -0.00028  -0.00044  -0.00007  -0.00052   2.41675
   R75        2.55160   0.00004   0.00045   0.00000   0.00044   2.55204
   R76        4.17263   0.00028   0.00628   0.00183   0.00811   4.18073
   R77        1.91797  -0.00002  -0.00003  -0.00004  -0.00006   1.91791
   R78        2.78576   0.00007   0.00007  -0.00004   0.00002   2.78578
   R79        2.07008  -0.00003  -0.00007  -0.00001  -0.00008   2.07000
   R80        2.06276  -0.00001  -0.00004   0.00006   0.00003   2.06278
   R81        2.07090  -0.00001   0.00007  -0.00006   0.00001   2.07091
   R82        2.07084   0.00006   0.00028   0.00008   0.00035   2.07119
   R83        2.06991  -0.00002  -0.00028  -0.00005  -0.00033   2.06958
   R84        2.06961  -0.00001   0.00007  -0.00003   0.00004   2.06966
    A1        1.92436   0.00004   0.00014   0.00014   0.00029   1.92465
    A2        1.93245   0.00001  -0.00001  -0.00001  -0.00002   1.93243
    A3        1.94971   0.00002   0.00007   0.00000   0.00007   1.94978
    A4        1.88891  -0.00002  -0.00002  -0.00007  -0.00009   1.88882
    A5        1.87895  -0.00003   0.00000  -0.00005  -0.00005   1.87890
    A6        1.88746  -0.00002  -0.00018  -0.00002  -0.00021   1.88725
    A7        1.98024  -0.00006  -0.00046   0.00006  -0.00036   1.97988
    A8        1.90660   0.00001  -0.00008  -0.00011  -0.00020   1.90639
    A9        1.90880   0.00004   0.00034   0.00011   0.00044   1.90924
   A10        1.88470   0.00001   0.00011  -0.00008   0.00002   1.88472
   A11        1.92165   0.00002   0.00007   0.00010   0.00015   1.92181
   A12        1.85767  -0.00002   0.00004  -0.00008  -0.00004   1.85763
   A13        2.30720  -0.00004   0.00008  -0.00010  -0.00003   2.30717
   A14        2.14515   0.00004  -0.00008   0.00014   0.00008   2.14523
   A15        1.83050   0.00000   0.00000  -0.00006  -0.00007   1.83043
   A16        1.91891   0.00002   0.00001  -0.00001   0.00001   1.91891
   A17        2.24079  -0.00002  -0.00016  -0.00004  -0.00020   2.24059
   A18        2.12347   0.00000   0.00016   0.00005   0.00020   2.12367
   A19        1.89495  -0.00004  -0.00001   0.00008   0.00007   1.89502
   A20        2.19141   0.00002  -0.00002  -0.00005  -0.00007   2.19135
   A21        2.19680   0.00002   0.00003  -0.00003   0.00000   2.19680
   A22        1.92351   0.00001  -0.00011  -0.00009  -0.00020   1.92330
   A23        2.16066   0.00001   0.00027   0.00015   0.00043   2.16109
   A24        2.19899  -0.00002  -0.00016  -0.00006  -0.00022   2.19878
   A25        1.85690   0.00000   0.00012   0.00008   0.00020   1.85711
   A26        2.22246  -0.00024  -0.00132  -0.00123  -0.00257   2.21989
   A27        2.20119   0.00024   0.00116   0.00112   0.00233   2.20352
   A28        1.93902   0.00000  -0.00018   0.00003  -0.00015   1.93886
   A29        1.93533   0.00002   0.00015   0.00009   0.00024   1.93556
   A30        1.93154  -0.00003  -0.00016  -0.00014  -0.00030   1.93124
   A31        1.89079   0.00000   0.00022   0.00006   0.00027   1.89107
   A32        1.88218   0.00002   0.00003  -0.00003  -0.00001   1.88218
   A33        1.88301   0.00000  -0.00004  -0.00001  -0.00005   1.88296
   A34        1.97134   0.00009   0.00048   0.00013   0.00063   1.97198
   A35        1.91426  -0.00001   0.00012   0.00011   0.00022   1.91449
   A36        1.91258  -0.00003  -0.00026  -0.00015  -0.00041   1.91217
   A37        1.89464  -0.00004  -0.00040   0.00000  -0.00041   1.89423
   A38        1.89535  -0.00003  -0.00006  -0.00010  -0.00017   1.89518
   A39        1.87298   0.00002   0.00010   0.00000   0.00011   1.87308
   A40        1.93514  -0.00002   0.00016  -0.00028  -0.00010   1.93504
   A41        1.93851   0.00000   0.00029  -0.00005   0.00024   1.93875
   A42        1.90552  -0.00001  -0.00033   0.00005  -0.00029   1.90523
   A43        1.90515   0.00000  -0.00010  -0.00009  -0.00020   1.90495
   A44        1.88885   0.00003   0.00003   0.00031   0.00033   1.88918
   A45        1.88943   0.00001  -0.00006   0.00009   0.00003   1.88946
   A46        2.14395  -0.00002   0.00011   0.00014   0.00024   2.14419
   A47        2.00982  -0.00001   0.00011  -0.00008   0.00005   2.00987
   A48        2.12868   0.00003  -0.00024  -0.00004  -0.00028   2.12839
   A49        1.91232  -0.00001  -0.00049  -0.00015  -0.00065   1.91167
   A50        1.94077  -0.00002   0.00001  -0.00015  -0.00014   1.94062
   A51        1.92320   0.00002   0.00010  -0.00010   0.00000   1.92319
   A52        1.94013   0.00004   0.00007   0.00024   0.00032   1.94045
   A53        1.87774   0.00000  -0.00003   0.00011   0.00007   1.87780
   A54        1.89151  -0.00001   0.00009   0.00005   0.00015   1.89166
   A55        1.88852  -0.00004  -0.00025  -0.00016  -0.00040   1.88812
   A56        1.97555   0.00007  -0.00026  -0.00019  -0.00050   1.97506
   A57        1.90339  -0.00002  -0.00003  -0.00013  -0.00013   1.90326
   A58        1.90605  -0.00001  -0.00005   0.00011   0.00006   1.90611
   A59        1.90991  -0.00002   0.00012   0.00005   0.00018   1.91010
   A60        1.90876  -0.00003   0.00004   0.00008   0.00014   1.90889
   A61        1.85638   0.00001   0.00021   0.00009   0.00029   1.85668
   A62        2.31253   0.00013   0.00019  -0.00019  -0.00002   2.31251
   A63        2.14327  -0.00011  -0.00012   0.00013   0.00002   2.14329
   A64        1.82710  -0.00003  -0.00003   0.00007   0.00004   1.82715
   A65        1.91148   0.00000  -0.00006  -0.00002  -0.00009   1.91139
   A66        2.25017   0.00003   0.00011  -0.00002   0.00009   2.25026
   A67        2.12125  -0.00003  -0.00005   0.00006   0.00002   2.12127
   A68        1.90749  -0.00003   0.00002  -0.00011  -0.00010   1.90739
   A69        2.18902  -0.00001   0.00004   0.00008   0.00012   2.18914
   A70        2.18659   0.00004  -0.00005   0.00002  -0.00002   2.18657
   A71        1.90537   0.00008  -0.00010   0.00007  -0.00002   1.90535
   A72        2.20064  -0.00007   0.00012  -0.00014  -0.00001   2.20063
   A73        2.17707  -0.00001  -0.00003   0.00005   0.00002   2.17710
   A74        1.87333  -0.00002   0.00017  -0.00001   0.00016   1.87349
   A75        2.21341  -0.00016  -0.00028  -0.00066  -0.00093   2.21248
   A76        2.19591   0.00018   0.00011   0.00067   0.00077   2.19668
   A77        1.94026   0.00001   0.00003  -0.00005  -0.00002   1.94024
   A78        1.94156  -0.00001  -0.00015   0.00008  -0.00008   1.94148
   A79        1.92401   0.00000  -0.00006   0.00004  -0.00003   1.92399
   A80        1.89256   0.00000   0.00002   0.00000   0.00002   1.89259
   A81        1.88013  -0.00001   0.00008  -0.00006   0.00004   1.88017
   A82        1.88323   0.00001   0.00009  -0.00002   0.00007   1.88330
   A83        1.95114  -0.00006  -0.00020  -0.00015  -0.00034   1.95079
   A84        1.90888   0.00002  -0.00003   0.00015   0.00013   1.90901
   A85        1.90797   0.00002   0.00008  -0.00006   0.00002   1.90799
   A86        1.91730   0.00002   0.00014   0.00013   0.00027   1.91757
   A87        1.91875   0.00001  -0.00004  -0.00010  -0.00015   1.91860
   A88        1.85741   0.00000   0.00006   0.00004   0.00010   1.85751
   A89        2.28601  -0.00004  -0.00039  -0.00021  -0.00062   2.28539
   A90        2.16837   0.00001   0.00031   0.00022   0.00055   2.16892
   A91        1.82881   0.00002   0.00009  -0.00001   0.00007   1.82888
   A92        1.91351  -0.00001  -0.00013   0.00007  -0.00005   1.91346
   A93        2.24884  -0.00001   0.00017  -0.00025  -0.00009   2.24876
   A94        2.12075   0.00002  -0.00004   0.00018   0.00013   2.12089
   A95        1.90029  -0.00002  -0.00001  -0.00001  -0.00002   1.90027
   A96        2.19265   0.00002   0.00012   0.00004   0.00015   2.19281
   A97        2.19022   0.00000  -0.00010  -0.00002  -0.00013   2.19010
   A98        1.90946   0.00002   0.00002   0.00004   0.00004   1.90951
   A99        2.19777  -0.00004  -0.00018  -0.00011  -0.00029   2.19748
   A100       2.17594   0.00002   0.00016   0.00007   0.00024   2.17618
   A101       1.87270  -0.00002   0.00003  -0.00008  -0.00004   1.87266
   A102       2.20112  -0.00014  -0.00414  -0.00061  -0.00477   2.19635
   A103       2.20774   0.00015   0.00421   0.00066   0.00495   2.21269
   A104       1.77423  -0.00014  -0.00620  -0.00122  -0.00744   1.76679
   A105       1.99821   0.00002   0.00096   0.00090   0.00188   2.00009
   A106       2.26560   0.00025   0.00551   0.00123   0.00677   2.27237
   A107       2.12902   0.00003  -0.00049   0.00040  -0.00009   2.12893
   A108       2.12699  -0.00008   0.00010  -0.00009   0.00001   2.12699
   A109       2.02712   0.00004   0.00037  -0.00034   0.00003   2.02715
   A110       1.95171   0.00003  -0.00217  -0.00559  -0.00783   1.94388
   A111       2.14071   0.00001  -0.00006  -0.00001  -0.00004   2.14067
   A112       2.07261  -0.00004   0.00025  -0.00024  -0.00001   2.07260
   A113       2.06978   0.00002  -0.00010   0.00023   0.00012   2.06990
   A114       1.98118   0.00010   0.00096   0.00035   0.00134   1.98252
   A115       1.88991   0.00009   0.00003  -0.00019  -0.00016   1.88975
   A116       1.91429   0.00004   0.00051   0.00040   0.00090   1.91519
   A117       1.83589  -0.00015  -0.00150   0.00035  -0.00115   1.83474
   A118       1.93963  -0.00004   0.00075  -0.00043   0.00031   1.93994
   A119       1.89933  -0.00005  -0.00095  -0.00053  -0.00148   1.89785
   A120       2.11011   0.00002  -0.00085   0.00052  -0.00035   2.10975
   A121       2.03181  -0.00016   0.00002  -0.00040  -0.00036   2.03145
   A122       2.14054   0.00014   0.00080  -0.00013   0.00068   2.14122
   A123       2.05290   0.00002  -0.00078   0.00031  -0.00051   2.05239
   A124       2.06255   0.00000  -0.00011   0.00009  -0.00001   2.06254
   A125       2.16275   0.00003  -0.00002   0.00023   0.00022   2.16297
   A126       2.04413  -0.00003   0.00030  -0.00011   0.00019   2.04432
   A127       1.92021   0.00000   0.00061  -0.00032   0.00028   1.92049
   A128       1.89232  -0.00003  -0.00016  -0.00010  -0.00026   1.89206
   A129       1.91217  -0.00013  -0.00056   0.00016  -0.00040   1.91177
   A130       1.91156   0.00000  -0.00014  -0.00007  -0.00020   1.91136
   A131       1.92099   0.00012   0.00022   0.00007   0.00029   1.92128
   A132       1.90630   0.00004   0.00001   0.00026   0.00027   1.90657
   A133       1.90264   0.00004  -0.00009   0.00011   0.00002   1.90265
   A134       1.90501   0.00000   0.00032  -0.00013   0.00019   1.90520
   A135       1.97904  -0.00001   0.00015  -0.00020  -0.00005   1.97900
   A136       1.87314  -0.00002  -0.00004  -0.00005  -0.00009   1.87305
   A137       1.89746  -0.00003  -0.00091   0.00008  -0.00083   1.89663
   A138       1.90366   0.00002   0.00055   0.00019   0.00074   1.90441
   A139       1.85098   0.00002   0.00371   0.00283   0.00645   1.85743
   A140       1.59830   0.00004   0.00138   0.00165   0.00298   1.60128
   A141       1.71386   0.00005  -0.00124   0.00022  -0.00096   1.71290
   A142       3.06494   0.00003   0.00207   0.00238   0.00434   3.06928
   A143       1.77385   0.00003   0.00431   0.00379   0.00822   1.78207
   A144       1.62261   0.00010   0.00068  -0.00015   0.00046   1.62307
   A145       1.58146  -0.00005   0.00141  -0.00062   0.00079   1.58225
   A146       1.33230  -0.00003  -0.00268  -0.00341  -0.00619   1.32610
   A147       1.47622  -0.00001   0.00160   0.00083   0.00237   1.47859
   A148       1.51537  -0.00010  -0.00227  -0.00116  -0.00343   1.51194
   A149       1.49028  -0.00007  -0.00198  -0.00265  -0.00456   1.48572
   A150       1.48030   0.00000  -0.00126  -0.00007  -0.00134   1.47896
   A151       1.32780  -0.00001  -0.00550  -0.00332  -0.00874   1.31906
   A152       3.10088   0.00003  -0.00314   0.00027  -0.00286   3.09801
   A153       3.62483   0.00005   0.00802   0.00662   0.01467   3.63950
   A154       3.31216   0.00008   0.00014   0.00187   0.00202   3.31418
   A155       3.32841   0.00001   0.00468  -0.00119   0.00351   3.33193
   A156       3.13067  -0.00002   0.00071   0.00033   0.00108   3.13175
   A157       3.25614   0.00009   0.00297   0.00031   0.00323   3.25938
    D1        3.12636  -0.00001  -0.00014  -0.00006  -0.00020   3.12616
    D2        1.02274   0.00001   0.00008   0.00008   0.00015   1.02289
    D3       -1.00404   0.00000  -0.00011   0.00018   0.00007  -1.00397
    D4        1.03650  -0.00001  -0.00019  -0.00006  -0.00026   1.03624
    D5       -1.06712   0.00001   0.00002   0.00009   0.00009  -1.06703
    D6       -3.09391   0.00000  -0.00017   0.00019   0.00001  -3.09390
    D7       -1.06828  -0.00001   0.00000  -0.00004  -0.00003  -1.06831
    D8        3.11129   0.00001   0.00021   0.00011   0.00033   3.11161
    D9        1.08450   0.00001   0.00002   0.00021   0.00024   1.08474
   D10       -1.91402   0.00004   0.00219   0.00302   0.00521  -1.90881
   D11        1.19501   0.00001   0.00192   0.00223   0.00416   1.19917
   D12        0.20194   0.00001   0.00187   0.00286   0.00474   0.20667
   D13       -2.97223  -0.00001   0.00160   0.00208   0.00369  -2.96854
   D14        2.22345   0.00001   0.00202   0.00276   0.00478   2.22823
   D15       -0.95071  -0.00002   0.00175   0.00198   0.00373  -0.94698
   D16        3.11068   0.00002  -0.00030  -0.00089  -0.00117   3.10952
   D17       -0.03707   0.00000  -0.00008  -0.00106  -0.00114  -0.03821
   D18       -0.00262   0.00004  -0.00006  -0.00021  -0.00026  -0.00288
   D19        3.13282   0.00002   0.00016  -0.00038  -0.00023   3.13258
   D20       -3.11632  -0.00003   0.00000   0.00085   0.00083  -3.11549
   D21        0.03096  -0.00001   0.00027   0.00039   0.00066   0.03161
   D22        0.00030  -0.00005  -0.00021   0.00025   0.00003   0.00033
   D23       -3.13560  -0.00003   0.00006  -0.00021  -0.00015  -3.13575
   D24        0.00400  -0.00001   0.00031   0.00009   0.00039   0.00439
   D25       -3.06303  -0.00005   0.00043   0.00047   0.00087  -3.06216
   D26       -3.13192   0.00001   0.00011   0.00025   0.00037  -3.13155
   D27        0.08423  -0.00003   0.00023   0.00063   0.00085   0.08508
   D28        0.00223   0.00005   0.00042  -0.00020   0.00022   0.00245
   D29       -3.13239   0.00000  -0.00013  -0.00059  -0.00072  -3.13311
   D30        3.13811   0.00003   0.00015   0.00025   0.00040   3.13851
   D31        0.00349  -0.00002  -0.00041  -0.00013  -0.00054   0.00295
   D32       -0.00377  -0.00002  -0.00045   0.00007  -0.00037  -0.00414
   D33        3.06443  -0.00001  -0.00068  -0.00043  -0.00111   3.06333
   D34        3.13066   0.00003   0.00013   0.00046   0.00059   3.13125
   D35       -0.08432   0.00004  -0.00011  -0.00004  -0.00014  -0.08446
   D36        1.71415  -0.00002  -0.00131  -0.00113  -0.00240   1.71174
   D37       -2.93638   0.00009  -0.00004  -0.00068  -0.00074  -2.93712
   D38        0.09066   0.00001  -0.00301  -0.00099  -0.00398   0.08668
   D39       -2.43207   0.00005   0.03181   0.01012   0.04195  -2.39012
   D40       -1.41653   0.00000  -0.00202  -0.00146  -0.00348  -1.42001
   D41       -1.33886  -0.00005  -0.00111  -0.00061  -0.00169  -1.34055
   D42        0.29380   0.00006   0.00016  -0.00016  -0.00004   0.29377
   D43       -2.96234  -0.00002  -0.00281  -0.00047  -0.00327  -2.96561
   D44        0.79811   0.00002   0.03201   0.01064   0.04266   0.84077
   D45        1.81365  -0.00003  -0.00182  -0.00094  -0.00277   1.81088
   D46        1.09120   0.00000   0.00017   0.00026   0.00043   1.09163
   D47       -3.07616   0.00000   0.00007   0.00043   0.00049  -3.07567
   D48       -1.02433   0.00000   0.00011   0.00041   0.00051  -1.02381
   D49       -1.01257  -0.00001  -0.00008   0.00010   0.00002  -1.01254
   D50        1.10326  -0.00001  -0.00018   0.00026   0.00009   1.10335
   D51       -3.12809  -0.00001  -0.00014   0.00025   0.00011  -3.12799
   D52       -3.10159   0.00000  -0.00002   0.00015   0.00013  -3.10146
   D53       -0.98577   0.00000  -0.00012   0.00031   0.00019  -0.98557
   D54        1.06607   0.00000  -0.00008   0.00029   0.00021   1.06628
   D55       -1.06652   0.00002   0.00170   0.00383   0.00553  -1.06099
   D56        1.05499   0.00000   0.00188   0.00348   0.00537   1.06036
   D57        3.13722   0.00001   0.00178   0.00359   0.00537  -3.14060
   D58        3.08977   0.00000   0.00152   0.00360   0.00511   3.09488
   D59       -1.07191  -0.00001   0.00170   0.00325   0.00495  -1.06696
   D60        1.01031  -0.00001   0.00159   0.00336   0.00495   1.01527
   D61        1.05875   0.00002   0.00165   0.00366   0.00530   1.06405
   D62       -3.10293   0.00000   0.00183   0.00331   0.00514  -3.09779
   D63       -1.02070   0.00001   0.00172   0.00342   0.00514  -1.01556
   D64       -0.95779  -0.00001   0.00389  -0.00170   0.00219  -0.95560
   D65        2.14333  -0.00005   0.00336  -0.00104   0.00234   2.14567
   D66       -3.09877   0.00001   0.00348  -0.00138   0.00209  -3.09667
   D67        0.00236  -0.00003   0.00295  -0.00072   0.00224   0.00460
   D68        1.13165  -0.00002   0.00359  -0.00161   0.00198   1.13364
   D69       -2.05040  -0.00006   0.00307  -0.00095   0.00213  -2.04828
   D70       -3.00957   0.00010   0.00093   0.00207   0.00300  -3.00658
   D71        0.09194   0.00005   0.00041   0.00273   0.00315   0.09510
   D72       -0.02657  -0.00009   0.00005   0.00137   0.00147  -0.02510
   D73        2.28341   0.00002  -0.00328   0.00307  -0.00022   2.28319
   D74       -1.05810   0.00000  -0.00087  -0.00062  -0.00151  -1.05962
   D75        1.07231   0.00001  -0.00092  -0.00078  -0.00171   1.07060
   D76        3.09423   0.00000  -0.00071  -0.00068  -0.00140   3.09283
   D77       -3.13860   0.00000  -0.00090  -0.00060  -0.00150  -3.14010
   D78       -1.00819   0.00000  -0.00095  -0.00076  -0.00170  -1.00988
   D79        1.01373  -0.00001  -0.00074  -0.00066  -0.00139   1.01234
   D80        1.05101   0.00000  -0.00071  -0.00050  -0.00120   1.04981
   D81       -3.10176   0.00001  -0.00075  -0.00065  -0.00140  -3.10315
   D82       -1.07984   0.00000  -0.00055  -0.00055  -0.00109  -1.08093
   D83        0.40211  -0.00003  -0.01910  -0.00770  -0.02678   0.37533
   D84       -2.76929  -0.00002  -0.01730  -0.00712  -0.02440  -2.79369
   D85       -1.72466  -0.00003  -0.01897  -0.00744  -0.02641  -1.75107
   D86        1.38713  -0.00003  -0.01717  -0.00687  -0.02403   1.36310
   D87        2.53145  -0.00002  -0.01932  -0.00762  -0.02694   2.50450
   D88       -0.63995  -0.00001  -0.01751  -0.00705  -0.02456  -0.66451
   D89        3.11813   0.00002   0.00125   0.00191   0.00319   3.12132
   D90        0.00246   0.00002   0.00102   0.00090   0.00192   0.00438
   D91        0.00244   0.00001  -0.00031   0.00141   0.00112   0.00355
   D92       -3.11323   0.00001  -0.00055   0.00040  -0.00015  -3.11339
   D93       -3.12080   0.00001  -0.00135  -0.00033  -0.00170  -3.12250
   D94        0.00754   0.00000  -0.00102  -0.00053  -0.00155   0.00599
   D95       -0.00192   0.00002   0.00003   0.00010   0.00012  -0.00181
   D96        3.12642   0.00000   0.00036  -0.00010   0.00027   3.12668
   D97       -0.00210  -0.00004   0.00049  -0.00245  -0.00198  -0.00407
   D98       -3.10989  -0.00003   0.00055  -0.00241  -0.00189  -3.11178
   D99        3.11583  -0.00003   0.00071  -0.00153  -0.00082   3.11502
   D100       0.00804  -0.00002   0.00077  -0.00148  -0.00072   0.00731
   D101       0.00069  -0.00004   0.00028  -0.00165  -0.00137  -0.00067
   D102      -3.12635  -0.00002  -0.00006  -0.00013  -0.00019  -3.12654
   D103      -3.12767  -0.00003  -0.00006  -0.00145  -0.00151  -3.12918
   D104       0.02847  -0.00001  -0.00040   0.00007  -0.00034   0.02813
   D105       0.00084   0.00005  -0.00046   0.00248   0.00202   0.00286
   D106       3.10907   0.00003  -0.00053   0.00241   0.00189   3.11096
   D107       3.12813   0.00003  -0.00012   0.00099   0.00087   3.12899
   D108      -0.04683   0.00001  -0.00019   0.00091   0.00073  -0.04610
   D109      -0.04098   0.00000   0.00273   0.00054   0.00324  -0.03775
   D110      -1.65536  -0.00007   0.00087  -0.00132  -0.00043  -1.65580
   D111       1.68184   0.00004   0.00207   0.00074   0.00283   1.68467
   D112      -3.11602  -0.00003  -0.00040  -0.00195  -0.00227  -3.11829
   D113       3.14040   0.00002   0.00281   0.00061   0.00336  -3.13942
   D114       1.52602  -0.00005   0.00095  -0.00125  -0.00030   1.52571
   D115      -1.41996   0.00005   0.00214   0.00081   0.00296  -1.41700
   D116       0.06536  -0.00001  -0.00033  -0.00188  -0.00214   0.06322
   D117      -1.06147   0.00000   0.00030   0.00013   0.00044  -1.06103
   D118       3.09437   0.00000   0.00028  -0.00004   0.00024   3.09461
   D119       1.06708  -0.00001   0.00017  -0.00014   0.00003   1.06712
   D120       1.04962   0.00000   0.00024   0.00015   0.00040   1.05002
   D121      -1.07773   0.00000   0.00022  -0.00002   0.00020  -1.07753
   D122      -3.10501  -0.00001   0.00011  -0.00012  -0.00001  -3.10502
   D123       3.13803   0.00001   0.00022   0.00021   0.00042   3.13845
   D124       1.01068   0.00001   0.00019   0.00003   0.00022   1.01090
   D125      -1.01661   0.00000   0.00008  -0.00006   0.00001  -1.01659
   D126       0.11488   0.00004  -0.00078   0.00019  -0.00060   0.11428
   D127      -3.02507   0.00003  -0.00164   0.00002  -0.00164  -3.02670
   D128       2.23738   0.00003  -0.00086   0.00038  -0.00048   2.23690
   D129      -0.90257   0.00002  -0.00172   0.00020  -0.00152  -0.90408
   D130      -2.00746   0.00005  -0.00073   0.00044  -0.00029  -2.00775
   D131       1.13577   0.00004  -0.00158   0.00026  -0.00132   1.13445
   D132      -3.13627   0.00006  -0.00014  -0.00005  -0.00020  -3.13647
   D133       0.01852   0.00000   0.00063  -0.00019   0.00044   0.01896
   D134       0.00392   0.00007   0.00059   0.00010   0.00069   0.00460
   D135      -3.12448   0.00001   0.00136  -0.00004   0.00132  -3.12316
   D136       3.13563  -0.00002   0.00029   0.00051   0.00081   3.13645
   D137       0.00100  -0.00002   0.00020  -0.00004   0.00016   0.00116
   D138      -0.00468  -0.00003  -0.00038   0.00038   0.00000  -0.00467
   D139      -3.13931  -0.00002  -0.00047  -0.00018  -0.00065  -3.13996
   D140      -0.00174  -0.00009  -0.00060  -0.00055  -0.00115  -0.00289
   D141       3.08153  -0.00013   0.00298  -0.00125   0.00176   3.08329
   D142       3.12780  -0.00004  -0.00130  -0.00043  -0.00173   3.12607
   D143      -0.07212  -0.00008   0.00228  -0.00112   0.00118  -0.07094
   D144       0.00381  -0.00003   0.00002  -0.00074  -0.00073   0.00308
   D145      -3.13167   0.00003  -0.00067  -0.00005  -0.00072  -3.13238
   D146       3.13845  -0.00003   0.00011  -0.00018  -0.00007   3.13838
   D147       0.00298   0.00002  -0.00058   0.00051  -0.00006   0.00291
   D148      -0.00129   0.00007   0.00035   0.00079   0.00114  -0.00015
   D149      -3.08428   0.00013  -0.00293   0.00154  -0.00139  -3.08566
   D150       3.13428   0.00002   0.00103   0.00010   0.00112   3.13540
   D151       0.05129   0.00007  -0.00226   0.00085  -0.00140   0.04989
   D152      -1.40429   0.00004  -0.00065   0.00217   0.00160  -1.40269
   D153       0.44867   0.00007   0.00318   0.00510   0.00828   0.45695
   D154       1.77448   0.00002   0.00053   0.00174   0.00217   1.77665
   D155       3.10621   0.00002  -0.00486  -0.00153  -0.00641   3.09979
   D156       1.66803  -0.00002   0.00342   0.00130   0.00481   1.67284
   D157      -2.76220   0.00001   0.00725   0.00424   0.01149  -2.75072
   D158      -1.43639  -0.00004   0.00460   0.00088   0.00538  -1.43101
   D159      -0.10467  -0.00004  -0.00080  -0.00239  -0.00320  -0.10787
   D160       1.85549   0.00003  -0.00963  -0.00047  -0.01019   1.84530
   D161      -0.00007   0.00001  -0.01354  -0.00325  -0.01679  -0.01686
   D162      -1.33068   0.00005  -0.01067   0.00020  -0.01036  -1.34104
   D163      -2.66419   0.00005  -0.00536   0.00334  -0.00199  -2.66618
   D164      -0.44766  -0.00007  -0.00696  -0.00123  -0.00829  -0.45594
   D165      -2.30322  -0.00009  -0.01087  -0.00401  -0.01489  -2.31811
   D166       2.64936  -0.00006  -0.00800  -0.00055  -0.00845   2.64090
   D167       1.31584  -0.00005  -0.00268   0.00259  -0.00008   1.31576
   D168       0.90169  -0.00004  -0.00205   0.00055  -0.00150   0.90019
   D169      -2.25214  -0.00008  -0.00402  -0.00180  -0.00581  -2.25795
   D170       0.03827  -0.00009  -0.00407  -0.00170  -0.00576   0.03251
   D171      -3.11759  -0.00007   0.00512  -0.00324   0.00188  -3.11571
   D172      -3.09175  -0.00006  -0.00221   0.00052  -0.00168  -3.09343
   D173       0.03557  -0.00003   0.00698  -0.00102   0.00596   0.04153
   D174      -1.07777   0.00000  -0.01416  -0.00217  -0.01634  -1.09411
   D175       0.96319  -0.00001  -0.01408  -0.00224  -0.01632   0.94687
   D176       3.08913   0.00001  -0.01304  -0.00222  -0.01526   3.07387
   D177       2.05227  -0.00004  -0.01603  -0.00439  -0.02041   2.03185
   D178      -2.18996  -0.00004  -0.01595  -0.00445  -0.02040  -2.21036
   D179      -0.06402  -0.00002  -0.01490  -0.00444  -0.01934  -0.08336
   D180       0.78815  -0.00004  -0.02992  -0.01314  -0.04307   0.74507
   D181       2.94219   0.00003   0.00258  -0.00233   0.00024   2.94243
   D182       1.29472  -0.00008   0.00200  -0.00235  -0.00033   1.29439
   D183      -1.73957   0.00000   0.00477  -0.00202   0.00276  -1.73680
   D184      -0.24225   0.00002   0.00429  -0.00124   0.00307  -0.23918
   D185      -1.73665   0.00009  -0.00398  -0.00456  -0.00854  -1.74519
   D186       0.29496   0.00003  -0.00524  -0.00405  -0.00929   0.28567
   D187       2.36535   0.00005  -0.00607  -0.00457  -0.01065   2.35470
   D188       1.41920   0.00007  -0.01315  -0.00302  -0.01617   1.40303
   D189      -2.83238   0.00001  -0.01441  -0.00251  -0.01692  -2.84930
   D190      -0.76199   0.00002  -0.01524  -0.00303  -0.01828  -0.78027
   D191       0.78007  -0.00002   0.00706   0.00110   0.00817   0.78824
   D192      -2.40129  -0.00003   0.00609   0.00103   0.00713  -2.39416
   D193      -1.28301  -0.00009   0.00746   0.00092   0.00838  -1.27463
   D194       1.81881  -0.00011   0.00649   0.00085   0.00734   1.82615
   D195       2.94758   0.00008   0.00906   0.00157   0.01064   2.95822
   D196      -0.23378   0.00006   0.00809   0.00150   0.00960  -0.22418
   D197       1.23165   0.00000   0.00296   0.00418   0.00714   1.23880
   D198      -1.86764   0.00002   0.00401   0.00427   0.00828  -1.85936
   D199      -0.00633   0.00008   0.00357   0.00068   0.00425  -0.00208
   D200      -2.96502   0.00004   0.00226  -0.00070   0.00157  -2.96345
   D201       3.09473   0.00006   0.00255   0.00062   0.00316   3.09790
   D202       0.13605   0.00003   0.00124  -0.00075   0.00048   0.13653
   D203       1.98866  -0.00004  -0.00672  -0.00259  -0.00923   1.97942
   D204      -2.70704  -0.00002  -0.00601  -0.00134  -0.00734  -2.71438
   D205       0.29003  -0.00009  -0.00493  -0.00255  -0.00745   0.28258
   D206      -1.22003  -0.00001  -0.00361  -0.00008  -0.00372  -1.22375
   D207      -2.31934   0.00006   0.00307   0.00191   0.00498  -2.31436
   D208      -0.22924   0.00004   0.00317   0.00157   0.00474  -0.22449
   D209       1.84977  -0.00001   0.00277   0.00192   0.00469   1.85446
   D210       1.00339   0.00002   0.00181   0.00053   0.00234   1.00573
   D211       3.09349   0.00000   0.00191   0.00019   0.00210   3.09559
   D212      -1.11069  -0.00005   0.00151   0.00054   0.00205  -1.10864
         Item               Value     Threshold  Converged?
 Maximum Force            0.000446     0.000450     YES
 RMS     Force            0.000063     0.000300     YES
 Maximum Displacement     0.119890     0.001800     NO 
 RMS     Displacement     0.016180     0.001200     NO 
 Predicted change in Energy=-1.430529D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.617436    3.173535   -2.368160
      2          6           0        4.050353    1.848372   -2.944214
      3          6           0        2.656421    1.539493   -2.472950
      4          6           0        2.157136    0.576316   -1.607624
      5          7           0        1.536132    2.291703   -2.860039
      6          6           0        0.424658    1.775973   -2.234769
      7          7           0        0.768690    0.734718   -1.463897
      8          6           0        5.431090    0.752714    0.658390
      9          6           0        5.912109   -0.405194    1.559584
     10          6           0        5.265846   -1.766136    1.193332
     11          6           0        3.754830   -1.706437    1.345653
     12          8           0        3.189057   -1.352525    2.414321
     13          8           0        3.049165   -2.016221    0.227415
     14          6           0        0.185661    4.880691    2.970842
     15          6           0       -0.331184    3.722658    3.853233
     16          6           0       -0.662923    2.480997    3.066977
     17          6           0       -0.261294    2.026668    1.819838
     18          7           0       -1.507232    1.471691    3.558830
     19          6           0       -1.597824    0.463333    2.630113
     20          7           0       -0.850622    0.779227    1.563238
     21          6           0       -4.339413    4.162258   -0.979910
     22          6           0       -4.775141    2.951247   -1.833233
     23          6           0       -3.842504    1.783873   -1.662237
     24          6           0       -2.773565    1.595048   -0.803234
     25          7           0       -3.913822    0.597279   -2.412467
     26          6           0       -2.910836   -0.249440   -2.002265
     27          7           0       -2.207163    0.334975   -1.027261
     28          1           0        5.638438    3.339590   -2.731540
     29          1           0        4.644637    3.140053   -1.273356
     30          1           0        4.012025    4.039232   -2.668695
     31          1           0        4.699841    1.018343   -2.646158
     32          1           0        4.078364    1.886314   -4.043330
     33          1           0        2.694049   -0.206030   -1.094785
     34          1           0        1.546820    3.078027   -3.496828
     35          1           0       -0.571493    2.165191   -2.365154
     36          1           0        4.351396    0.916368    0.768315
     37          1           0        5.643051    0.540614   -0.399134
     38          1           0        5.941750    1.687711    0.923694
     39          1           0        7.003531   -0.505059    1.483029
     40          1           0        5.677639   -0.177321    2.606833
     41          1           0        5.512135   -2.055452    0.166286
     42          1           0        5.649364   -2.541289    1.870606
     43          1           0        1.106358    4.598429    2.445463
     44          1           0        0.412709    5.755688    3.590028
     45          1           0       -0.562394    5.174452    2.224390
     46          1           0        0.428059    3.483320    4.612447
     47          1           0       -1.224276    4.056505    4.402080
     48          1           0        0.410317    2.488345    1.115122
     49          1           0       -1.967278    1.479165    4.460592
     50          1           0       -2.185698   -0.437809    2.724755
     51          1           0       -4.336196    3.913455    0.088161
     52          1           0       -3.335495    4.504642   -1.259378
     53          1           0       -5.032900    4.997668   -1.125679
     54          1           0       -4.814617    3.246319   -2.892505
     55          1           0       -5.798011    2.658107   -1.553584
     56          1           0       -2.388927    2.258369   -0.048928
     57          1           0       -4.589005    0.399280   -3.140346
     58          1           0       -2.709544   -1.229781   -2.400376
     59          8           0        0.758650   -1.428294    0.795786
     60          1           0        0.942621   -1.135806    1.714891
     61          1           0        1.961101   -1.807242    0.400827
     62          6           0       -3.313420   -3.108180    1.114933
     63          8           0       -2.806661   -2.157701    1.769693
     64          7           0       -2.538153   -4.022182    0.438584
     65          6           0       -1.077673   -3.985713    0.459421
     66          6           0       -0.461655   -3.345665   -0.791234
     67          8           0       -0.928836   -2.254899   -1.268231
     68          7           0        0.615184   -3.969046   -1.316220
     69          1           0       -0.761707   -3.347477    1.292368
     70          1           0       -0.684225   -4.996786    0.621254
     71          1           0       -2.997268   -4.753374   -0.090723
     72          1           0        0.951365   -4.810878   -0.859762
     73          6           0        1.464898   -3.392862   -2.374132
     74          1           0        1.639434   -4.134713   -3.160952
     75          1           0        0.950460   -2.527655   -2.796401
     76          1           0        2.419244   -3.070396   -1.942633
     77          6           0       -4.816697   -3.322698    1.044736
     78          1           0       -5.195336   -3.529414    2.052297
     79          1           0       -5.295660   -2.400361    0.699351
     80          1           0       -5.107902   -4.146866    0.384853
     81         29           0       -0.576094   -0.398897   -0.117007
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0945235      0.0737160      0.0625924
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5147.5565368617 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33937 LenP2D=  123069.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.002687    0.001123    0.000114 Ang=  -0.33 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47917785     A.U. after   17 cycles
            NFock= 17  Conv=0.31D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33937 LenP2D=  123069.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000031459   -0.000008097   -0.000006647
      3        6           0.000088872   -0.000002223   -0.000111896
      4        6           0.000004795    0.000073681    0.000125667
      5        7          -0.000047358   -0.000034373    0.000058358
      6        6          -0.000043065    0.000099527   -0.000112439
      7        7           0.000019913    0.000171415   -0.000010637
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000018605   -0.000035781   -0.000001793
     10        6           0.000030927    0.000003569   -0.000050119
     11        6          -0.000045650    0.000114591    0.000186870
     12        8          -0.000025023   -0.000016156   -0.000080763
     13        8           0.000113675   -0.000070046    0.000002496
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000003500   -0.000030837   -0.000023140
     16        6          -0.000032947    0.000077454    0.000056622
     17        6           0.000141828   -0.000125081   -0.000124292
     18        7          -0.000051713   -0.000008932    0.000072508
     19        6           0.000032787   -0.000176756   -0.000230147
     20        7           0.000012653    0.000353717    0.000294815
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000015068   -0.000012029   -0.000039398
     23        6          -0.000021882   -0.000012594   -0.000057276
     24        6          -0.000022821    0.000033031   -0.000078001
     25        7          -0.000043734   -0.000073894   -0.000056223
     26        6          -0.000086136    0.000007970   -0.000070160
     27        7           0.000184646    0.000003634    0.000377526
     28        1          -0.000006973   -0.000005255   -0.000001242
     29        1          -0.000002944   -0.000003659    0.000003441
     30        1          -0.000005214   -0.000009845    0.000002009
     31        1           0.000008390    0.000009562   -0.000006169
     32        1          -0.000005297    0.000005516    0.000002715
     33        1          -0.000000791   -0.000012029   -0.000001381
     34        1          -0.000005043   -0.000016567    0.000019910
     35        1           0.000009737   -0.000014247    0.000017107
     36        1          -0.000002697   -0.000000728   -0.000003699
     37        1          -0.000001898   -0.000001972    0.000012015
     38        1          -0.000004891    0.000006842    0.000007057
     39        1           0.000003016    0.000004653   -0.000003135
     40        1          -0.000000314   -0.000006123    0.000009093
     41        1          -0.000005426    0.000001435    0.000000264
     42        1          -0.000007756   -0.000024286    0.000016715
     43        1           0.000013911    0.000007916   -0.000001578
     44        1           0.000015148   -0.000009007   -0.000010019
     45        1           0.000001471   -0.000026778   -0.000013447
     46        1           0.000018437   -0.000003809    0.000026451
     47        1           0.000002669   -0.000006511   -0.000018068
     48        1          -0.000021852    0.000035709    0.000016954
     49        1          -0.000010609   -0.000006678   -0.000000341
     50        1          -0.000038135    0.000023329    0.000081800
     51        1           0.000005260   -0.000002991    0.000012948
     52        1          -0.000002467    0.000006672    0.000003395
     53        1           0.000006604    0.000002085    0.000009849
     54        1           0.000022768    0.000021857    0.000003489
     55        1          -0.000006849   -0.000011745    0.000035473
     56        1           0.000041318    0.000011827    0.000022400
     57        1           0.000015711    0.000014283    0.000015626
     58        1           0.000022167    0.000010296    0.000017043
     59        8          -0.000426977   -0.000347708    0.000240538
     60        1           0.000270870    0.000149582   -0.000020383
     61        1          -0.000041844    0.000152631   -0.000167753
     62        6          -0.000076477   -0.000174076    0.000293639
     63        8           0.000089841    0.000265726   -0.000098885
     64        7          -0.000338353    0.000029499   -0.000375783
     65        6           0.000329438    0.000082394    0.000084256
     66        6           0.000035008   -0.000206446   -0.000106605
     67        8           0.000122458    0.000283232   -0.000181429
     68        7          -0.000015374   -0.000012931    0.000164501
     69        1          -0.000077080    0.000050375    0.000039234
     70        1          -0.000043933    0.000004105   -0.000060587
     71        1           0.000032716    0.000093084    0.000155895
     72        1          -0.000012808   -0.000007647   -0.000026561
     73        6          -0.000106429    0.000044165   -0.000095186
     74        1           0.000052041   -0.000015611   -0.000020311
     75        1           0.000005741    0.000001830    0.000006214
     76        1           0.000049819    0.000008186    0.000041257
     77        6           0.000073648    0.000009091   -0.000027465
     78        1          -0.000001587   -0.000001086    0.000001780
     79        1           0.000010057   -0.000013666    0.000007330
     80        1          -0.000012412   -0.000025103   -0.000016136
     81       29          -0.000136454   -0.000770695   -0.000216458
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000770695 RMS     0.000108275

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000301001 RMS     0.000044100
 Search for a local minimum.
 Step number  32 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   28   29   30   31   32
 DE= -3.56D-05 DEPred=-1.43D-05 R= 2.49D+00
 TightC=F SS=  1.41D+00  RLast= 1.49D-01 DXNew= 3.4241D+00 4.4666D-01
 Trust test= 2.49D+00 RLast= 1.49D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00056   0.00117   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00230   0.00252   0.00299   0.00348   0.00395
     Eigenvalues ---    0.00477   0.00610   0.00727   0.00748   0.00839
     Eigenvalues ---    0.00872   0.01045   0.01271   0.01312   0.01394
     Eigenvalues ---    0.01406   0.01441   0.01517   0.01603   0.01715
     Eigenvalues ---    0.01789   0.01828   0.01836   0.01858   0.01946
     Eigenvalues ---    0.01961   0.02024   0.02026   0.02088   0.02139
     Eigenvalues ---    0.02253   0.02265   0.02296   0.02353   0.02401
     Eigenvalues ---    0.02518   0.02598   0.02751   0.02884   0.03147
     Eigenvalues ---    0.03491   0.03627   0.03853   0.03982   0.04012
     Eigenvalues ---    0.04156   0.04334   0.04529   0.04648   0.04786
     Eigenvalues ---    0.05136   0.05249   0.05381   0.05381   0.05386
     Eigenvalues ---    0.05390   0.05414   0.05427   0.05468   0.05502
     Eigenvalues ---    0.05521   0.05527   0.05529   0.05704   0.05929
     Eigenvalues ---    0.06386   0.06857   0.07061   0.07460   0.07472
     Eigenvalues ---    0.07646   0.07667   0.07984   0.08301   0.08424
     Eigenvalues ---    0.08985   0.09136   0.09253   0.09457   0.09530
     Eigenvalues ---    0.10442   0.11109   0.11794   0.12045   0.12468
     Eigenvalues ---    0.12557   0.12809   0.12861   0.12966   0.13246
     Eigenvalues ---    0.13355   0.13548   0.14476   0.15309   0.15834
     Eigenvalues ---    0.15904   0.15949   0.15961   0.15988   0.15993
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16003   0.16004   0.16004   0.16008
     Eigenvalues ---    0.16012   0.16020   0.16031   0.16033   0.16047
     Eigenvalues ---    0.16078   0.16205   0.16236   0.16661   0.16767
     Eigenvalues ---    0.17303   0.18150   0.18900   0.20064   0.21185
     Eigenvalues ---    0.21423   0.21702   0.22307   0.22362   0.22653
     Eigenvalues ---    0.22820   0.22881   0.23034   0.23504   0.23675
     Eigenvalues ---    0.23884   0.24355   0.24546   0.25048   0.25197
     Eigenvalues ---    0.25352   0.25831   0.26223   0.27144   0.27480
     Eigenvalues ---    0.28005   0.28090   0.28197   0.28267   0.29731
     Eigenvalues ---    0.30271   0.30386   0.31033   0.31501   0.31682
     Eigenvalues ---    0.31759   0.33606   0.33657   0.33658   0.33664
     Eigenvalues ---    0.33672   0.33817   0.33838   0.33863   0.33898
     Eigenvalues ---    0.33912   0.33970   0.33980   0.33999   0.34033
     Eigenvalues ---    0.34035   0.34051   0.34086   0.34100   0.34115
     Eigenvalues ---    0.34167   0.34168   0.34178   0.34186   0.34201
     Eigenvalues ---    0.34226   0.34232   0.34248   0.34308   0.34528
     Eigenvalues ---    0.34658   0.35370   0.36067   0.36286   0.36331
     Eigenvalues ---    0.36361   0.36390   0.36462   0.37242   0.39277
     Eigenvalues ---    0.39545   0.40211   0.42360   0.42546   0.42777
     Eigenvalues ---    0.45159   0.45192   0.45377   0.45528   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45755   0.47610   0.48568
     Eigenvalues ---    0.49203   0.49427   0.51503   0.53416   0.54763
     Eigenvalues ---    0.54921   0.55051   0.55510   0.72129   0.77672
     Eigenvalues ---    0.795361000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29   28
 RFO step:  Lambda=-2.82418396D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.24861    0.35126   -0.35714   -0.79814    0.55541
 Iteration  1 RMS(Cart)=  0.01291510 RMS(Int)=  0.00013519
 Iteration  2 RMS(Cart)=  0.00029529 RMS(Int)=  0.00003024
 Iteration  3 RMS(Cart)=  0.00000020 RMS(Int)=  0.00003024
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599  -0.00005   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250  -0.00004   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00001   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00000   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184  -0.00001   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00002   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00003   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00000   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582  -0.00005   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00003   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913  -0.00001   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00003   0.00000   0.00000   0.00000  -0.89220
    R1        2.93333  -0.00004  -0.00017   0.00001  -0.00016   2.93316
    R2        2.07187   0.00001  -0.00002   0.00002  -0.00002   2.07185
    R3        2.07048   0.00000   0.00005  -0.00001   0.00005   2.07053
    R4        2.07550   0.00001   0.00003  -0.00001   0.00004   2.07553
    R5        2.84122   0.00000  -0.00007   0.00004   0.00000   2.84122
    R6        2.06976   0.00000  -0.00003   0.00001  -0.00002   2.06974
    R7        2.07894   0.00000  -0.00002  -0.00001  -0.00003   2.07891
    R8        2.62242   0.00003  -0.00016   0.00007  -0.00010   2.62233
    R9        2.65283  -0.00004   0.00011  -0.00005   0.00007   2.65290
   R10        2.65473  -0.00004  -0.00021  -0.00007  -0.00027   2.65446
   R11        2.03823  -0.00001  -0.00013  -0.00006  -0.00019   2.03804
   R12        2.59953   0.00000  -0.00005  -0.00004  -0.00007   2.59946
   R13        1.91219   0.00000   0.00002   0.00000   0.00002   1.91222
   R14        2.53309  -0.00002  -0.00001  -0.00002  -0.00003   2.53306
   R15        2.03600   0.00001   0.00003   0.00001   0.00004   2.03605
   R16        4.18635  -0.00015  -0.00466  -0.00318  -0.00781   4.17853
   R17        2.91795  -0.00001  -0.00001  -0.00003  -0.00004   2.91790
   R18        2.07406   0.00000   0.00000  -0.00003  -0.00002   2.07403
   R19        2.07721  -0.00001   0.00005  -0.00004   0.00002   2.07723
   R20        2.07473   0.00000  -0.00008   0.00003  -0.00006   2.07466
   R21        2.92997   0.00001   0.00012   0.00003   0.00016   2.93013
   R22        2.07615   0.00000  -0.00001  -0.00001  -0.00002   2.07613
   R23        2.07322   0.00001   0.00003  -0.00001   0.00002   2.07324
   R24        2.87209  -0.00003  -0.00036  -0.00013  -0.00049   2.87160
   R25        2.06939   0.00000  -0.00002  -0.00001  -0.00003   2.06936
   R26        2.07582  -0.00001   0.00002  -0.00001   0.00000   2.07582
   R27        2.38091  -0.00008   0.00006  -0.00008  -0.00002   2.38089
   R28        2.56640   0.00007   0.00032   0.00022   0.00055   2.56695
   R29        2.11921  -0.00009  -0.00221  -0.00139  -0.00360   2.11562
   R30        2.91948   0.00001  -0.00010  -0.00001  -0.00013   2.91935
   R31        2.07300  -0.00001   0.00002  -0.00003   0.00001   2.07301
   R32        2.07057   0.00000  -0.00001  -0.00003  -0.00002   2.07056
   R33        2.07274   0.00002   0.00006   0.00004   0.00008   2.07282
   R34        2.84714   0.00005  -0.00009   0.00001  -0.00010   2.84705
   R35        2.07882   0.00000   0.00001   0.00004   0.00005   2.07887
   R36        2.07896  -0.00001   0.00002   0.00001   0.00002   2.07898
   R37        2.62058   0.00004  -0.00009  -0.00006  -0.00015   2.62042
   R38        2.65469  -0.00005   0.00021   0.00000   0.00021   2.65490
   R39        2.65186   0.00005   0.00002   0.00008   0.00009   2.65195
   R40        2.03603  -0.00001  -0.00002   0.00000  -0.00001   2.03601
   R41        2.59623   0.00006   0.00005   0.00011   0.00016   2.59639
   R42        1.91308   0.00000   0.00000  -0.00001  -0.00001   1.91307
   R43        2.53274  -0.00010  -0.00018  -0.00010  -0.00028   2.53246
   R44        2.04109   0.00000   0.00023   0.00007   0.00030   2.04138
   R45        3.91249   0.00010  -0.00053   0.00048  -0.00007   3.91243
   R46        2.91812  -0.00001   0.00009   0.00000   0.00013   2.91825
   R47        2.07241   0.00001  -0.00001   0.00001  -0.00001   2.07240
   R48        2.07283   0.00000   0.00000  -0.00001   0.00000   2.07283
   R49        2.07016   0.00000  -0.00002   0.00002  -0.00002   2.07014
   R50        2.84202  -0.00003   0.00003  -0.00003   0.00002   2.84204
   R51        2.07929  -0.00001   0.00003  -0.00005  -0.00002   2.07927
   R52        2.07904   0.00000  -0.00003   0.00001  -0.00002   2.07902
   R53        2.61587  -0.00001  -0.00008  -0.00005  -0.00014   2.61573
   R54        2.65635  -0.00003  -0.00009   0.00001  -0.00006   2.65629
   R55        2.64480  -0.00006   0.00030  -0.00007   0.00023   2.64503
   R56        2.03259  -0.00001  -0.00004   0.00001  -0.00003   2.03256
   R57        2.59875   0.00002   0.00010   0.00002   0.00014   2.59889
   R58        1.91309   0.00000   0.00000   0.00000  -0.00001   1.91308
   R59        2.52640   0.00002  -0.00021   0.00004  -0.00018   2.52622
   R60        2.03537   0.00000  -0.00001   0.00000  -0.00001   2.03535
   R61        3.79243  -0.00001  -0.00056   0.00002  -0.00053   3.79190
   R62        1.85554  -0.00012   0.00033  -0.00006   0.00028   1.85582
   R63        2.49664   0.00006   0.00409   0.00245   0.00654   2.50319
   R64        3.62236   0.00010  -0.00174  -0.00017  -0.00191   3.62045
   R65        2.38205  -0.00013  -0.00035  -0.00022  -0.00057   2.38148
   R66        2.60061   0.00025   0.00029   0.00041   0.00075   2.60136
   R67        2.87263   0.00007   0.00000   0.00012   0.00013   2.87275
   R68        6.44407   0.00009   0.03121   0.02322   0.05439   6.49845
   R69        2.76105  -0.00021  -0.00050  -0.00031  -0.00077   2.76028
   R70        1.91376  -0.00001   0.00004  -0.00001   0.00003   1.91378
   R71        2.89891   0.00006  -0.00075   0.00036  -0.00035   2.89856
   R72        2.07094   0.00004   0.00058  -0.00006   0.00052   2.07146
   R73        2.07290   0.00001   0.00014   0.00001   0.00015   2.07305
   R74        2.41675  -0.00009  -0.00044  -0.00006  -0.00051   2.41623
   R75        2.55204  -0.00001   0.00033   0.00006   0.00038   2.55242
   R76        4.18073   0.00030   0.00473   0.00433   0.00904   4.18977
   R77        1.91791  -0.00001  -0.00004  -0.00002  -0.00006   1.91785
   R78        2.78578   0.00003   0.00012  -0.00008   0.00004   2.78582
   R79        2.07000   0.00000  -0.00008   0.00005  -0.00002   2.06997
   R80        2.06278   0.00000  -0.00001   0.00001   0.00001   2.06279
   R81        2.07091  -0.00003   0.00003  -0.00009  -0.00006   2.07085
   R82        2.07119   0.00000   0.00022   0.00006   0.00028   2.07147
   R83        2.06958   0.00001  -0.00020  -0.00006  -0.00026   2.06931
   R84        2.06966  -0.00001   0.00004  -0.00002   0.00002   2.06968
    A1        1.92465   0.00000   0.00019  -0.00003   0.00018   1.92483
    A2        1.93243   0.00000   0.00000   0.00002   0.00002   1.93245
    A3        1.94978   0.00001   0.00009   0.00000   0.00008   1.94985
    A4        1.88882   0.00000  -0.00006  -0.00001  -0.00007   1.88875
    A5        1.87890  -0.00001  -0.00005  -0.00001  -0.00006   1.87884
    A6        1.88725  -0.00001  -0.00017   0.00003  -0.00017   1.88708
    A7        1.97988  -0.00003  -0.00034  -0.00001  -0.00028   1.97960
    A8        1.90639   0.00002  -0.00011   0.00006  -0.00007   1.90633
    A9        1.90924   0.00001   0.00034  -0.00001   0.00031   1.90956
   A10        1.88472   0.00000   0.00001  -0.00002  -0.00003   1.88469
   A11        1.92181   0.00001   0.00011   0.00001   0.00011   1.92191
   A12        1.85763  -0.00001  -0.00001  -0.00004  -0.00004   1.85759
   A13        2.30717  -0.00004  -0.00005  -0.00009  -0.00016   2.30701
   A14        2.14523   0.00002   0.00004   0.00005   0.00013   2.14536
   A15        1.83043   0.00002  -0.00001   0.00003   0.00001   1.83043
   A16        1.91891  -0.00003   0.00001  -0.00012  -0.00009   1.91883
   A17        2.24059   0.00001  -0.00015   0.00003  -0.00014   2.24045
   A18        2.12367   0.00002   0.00015   0.00009   0.00022   2.12389
   A19        1.89502  -0.00002  -0.00001   0.00004   0.00003   1.89505
   A20        2.19135   0.00001  -0.00002   0.00000  -0.00002   2.19132
   A21        2.19680   0.00001   0.00003  -0.00005  -0.00001   2.19679
   A22        1.92330   0.00001  -0.00010  -0.00009  -0.00019   1.92311
   A23        2.16109   0.00000   0.00024   0.00007   0.00032   2.16141
   A24        2.19878  -0.00001  -0.00015   0.00002  -0.00012   2.19865
   A25        1.85711   0.00002   0.00011   0.00013   0.00024   1.85734
   A26        2.21989  -0.00015  -0.00148  -0.00089  -0.00242   2.21747
   A27        2.20352   0.00014   0.00139   0.00077   0.00223   2.20575
   A28        1.93886   0.00001  -0.00011   0.00004  -0.00007   1.93879
   A29        1.93556   0.00000   0.00015   0.00002   0.00016   1.93573
   A30        1.93124  -0.00002  -0.00019  -0.00010  -0.00029   1.93096
   A31        1.89107   0.00000   0.00015   0.00009   0.00023   1.89130
   A32        1.88218   0.00000   0.00004  -0.00004   0.00000   1.88218
   A33        1.88296   0.00001  -0.00003  -0.00001  -0.00003   1.88293
   A34        1.97198   0.00000   0.00054  -0.00007   0.00051   1.97249
   A35        1.91449  -0.00001   0.00007  -0.00004   0.00002   1.91450
   A36        1.91217   0.00000  -0.00022   0.00001  -0.00022   1.91195
   A37        1.89423   0.00000  -0.00038  -0.00002  -0.00040   1.89383
   A38        1.89518   0.00000  -0.00011   0.00010  -0.00002   1.89516
   A39        1.87308   0.00000   0.00007   0.00002   0.00009   1.87318
   A40        1.93504  -0.00002   0.00012  -0.00027  -0.00013   1.93492
   A41        1.93875  -0.00001   0.00016   0.00004   0.00020   1.93895
   A42        1.90523   0.00000  -0.00034   0.00006  -0.00030   1.90493
   A43        1.90495   0.00002  -0.00006   0.00004  -0.00002   1.90493
   A44        1.88918   0.00000   0.00008   0.00014   0.00021   1.88939
   A45        1.88946   0.00000   0.00005  -0.00001   0.00004   1.88950
   A46        2.14419   0.00002   0.00007   0.00014   0.00020   2.14439
   A47        2.00987  -0.00002   0.00009  -0.00016  -0.00005   2.00983
   A48        2.12839   0.00000  -0.00017  -0.00003  -0.00021   2.12818
   A49        1.91167   0.00002  -0.00033   0.00011  -0.00023   1.91144
   A50        1.94062  -0.00002  -0.00005  -0.00012  -0.00017   1.94045
   A51        1.92319   0.00001   0.00009  -0.00007   0.00001   1.92321
   A52        1.94045   0.00003   0.00014   0.00019   0.00035   1.94080
   A53        1.87780   0.00001   0.00000   0.00013   0.00011   1.87791
   A54        1.89166  -0.00001   0.00004   0.00005   0.00010   1.89175
   A55        1.88812  -0.00002  -0.00023  -0.00018  -0.00041   1.88771
   A56        1.97506   0.00007  -0.00030   0.00007  -0.00028   1.97477
   A57        1.90326  -0.00001  -0.00003  -0.00012  -0.00011   1.90315
   A58        1.90611  -0.00002   0.00003   0.00000   0.00003   1.90614
   A59        1.91010  -0.00001   0.00012   0.00012   0.00025   1.91035
   A60        1.90889  -0.00003   0.00004  -0.00005   0.00000   1.90890
   A61        1.85668   0.00000   0.00017  -0.00003   0.00014   1.85681
   A62        2.31251   0.00006   0.00008  -0.00014  -0.00008   2.31243
   A63        2.14329  -0.00003  -0.00008   0.00022   0.00015   2.14344
   A64        1.82715  -0.00003   0.00003  -0.00005  -0.00002   1.82713
   A65        1.91139   0.00003  -0.00009   0.00007  -0.00002   1.91138
   A66        2.25026  -0.00001   0.00016  -0.00012   0.00004   2.25030
   A67        2.12127  -0.00002  -0.00006   0.00001  -0.00005   2.12122
   A68        1.90739   0.00000  -0.00006   0.00002  -0.00005   1.90735
   A69        2.18914  -0.00001   0.00001   0.00008   0.00009   2.18923
   A70        2.18657   0.00001   0.00005  -0.00010  -0.00004   2.18653
   A71        1.90535   0.00004  -0.00005   0.00000  -0.00004   1.90530
   A72        2.20063  -0.00008   0.00010  -0.00039  -0.00029   2.20034
   A73        2.17710   0.00005  -0.00005   0.00041   0.00036   2.17745
   A74        1.87349  -0.00004   0.00017  -0.00004   0.00013   1.87362
   A75        2.21248  -0.00017  -0.00048  -0.00100  -0.00147   2.21100
   A76        2.19668   0.00021   0.00033   0.00112   0.00144   2.19812
   A77        1.94024   0.00000   0.00002  -0.00005  -0.00003   1.94021
   A78        1.94148   0.00000  -0.00009   0.00005  -0.00006   1.94142
   A79        1.92399   0.00000  -0.00004   0.00004  -0.00001   1.92398
   A80        1.89259   0.00000   0.00000   0.00003   0.00003   1.89262
   A81        1.88017  -0.00001   0.00001  -0.00006  -0.00003   1.88014
   A82        1.88330   0.00001   0.00011  -0.00001   0.00010   1.88341
   A83        1.95079  -0.00006  -0.00012  -0.00015  -0.00024   1.95055
   A84        1.90901   0.00002   0.00006   0.00016   0.00022   1.90923
   A85        1.90799   0.00001  -0.00003  -0.00012  -0.00017   1.90781
   A86        1.91757   0.00002   0.00013   0.00011   0.00023   1.91780
   A87        1.91860   0.00003  -0.00010   0.00000  -0.00010   1.91850
   A88        1.85751  -0.00001   0.00007   0.00002   0.00009   1.85760
   A89        2.28539  -0.00005  -0.00027  -0.00020  -0.00047   2.28492
   A90        2.16892   0.00004   0.00021   0.00021   0.00043   2.16935
   A91        1.82888   0.00001   0.00005   0.00000   0.00004   1.82892
   A92        1.91346   0.00002  -0.00007   0.00005  -0.00002   1.91344
   A93        2.24876  -0.00002   0.00006  -0.00018  -0.00012   2.24864
   A94        2.12089   0.00001   0.00001   0.00013   0.00013   2.12102
   A95        1.90027  -0.00002   0.00000  -0.00001  -0.00001   1.90026
   A96        2.19281   0.00001   0.00010   0.00004   0.00014   2.19294
   A97        2.19010   0.00000  -0.00010  -0.00002  -0.00012   2.18997
   A98        1.90951   0.00000   0.00003  -0.00001   0.00000   1.90951
   A99        2.19748   0.00000  -0.00021   0.00001  -0.00019   2.19729
   A100       2.17618   0.00001   0.00018   0.00000   0.00019   2.17637
   A101       1.87266   0.00000  -0.00001  -0.00002  -0.00002   1.87264
   A102       2.19635   0.00009  -0.00320   0.00016  -0.00305   2.19330
   A103       2.21269  -0.00009   0.00319  -0.00019   0.00307   2.21577
   A104       1.76679   0.00007  -0.00424  -0.00035  -0.00462   1.76217
   A105       2.00009  -0.00007   0.00101   0.00075   0.00177   2.00186
   A106       2.27237   0.00010   0.00415   0.00213   0.00630   2.27867
   A107       2.12893   0.00008  -0.00025   0.00036   0.00013   2.12906
   A108       2.12699  -0.00004   0.00004  -0.00005  -0.00001   2.12698
   A109       2.02715  -0.00005   0.00018  -0.00032  -0.00015   2.02701
   A110       1.94388  -0.00003  -0.00251  -0.00249  -0.00509   1.93879
   A111       2.14067   0.00002   0.00005   0.00017   0.00026   2.14093
   A112       2.07260  -0.00006   0.00001  -0.00040  -0.00042   2.07218
   A113       2.06990   0.00003  -0.00002   0.00021   0.00017   2.07007
   A114       1.98252  -0.00002   0.00089   0.00007   0.00099   1.98350
   A115       1.88975   0.00004   0.00031   0.00001   0.00031   1.89007
   A116       1.91519   0.00005   0.00051   0.00023   0.00073   1.91592
   A117       1.83474  -0.00002  -0.00118   0.00049  -0.00069   1.83405
   A118       1.93994  -0.00003   0.00031  -0.00062  -0.00032   1.93962
   A119       1.89785  -0.00002  -0.00101  -0.00017  -0.00117   1.89668
   A120       2.10975   0.00004  -0.00042   0.00040  -0.00007   2.10969
   A121       2.03145  -0.00011  -0.00021  -0.00049  -0.00068   2.03077
   A122       2.14122   0.00006   0.00061   0.00009   0.00072   2.14194
   A123       2.05239   0.00002  -0.00031  -0.00096  -0.00132   2.05108
   A124       2.06254   0.00000   0.00000   0.00013   0.00013   2.06267
   A125       2.16297   0.00005   0.00010   0.00020   0.00031   2.16327
   A126       2.04432  -0.00005   0.00019  -0.00026  -0.00006   2.04426
   A127       1.92049   0.00001   0.00036  -0.00001   0.00035   1.92084
   A128       1.89206  -0.00001  -0.00020  -0.00004  -0.00024   1.89181
   A129       1.91177  -0.00007  -0.00051  -0.00005  -0.00056   1.91121
   A130       1.91136  -0.00001  -0.00014  -0.00009  -0.00023   1.91114
   A131       1.92128   0.00006   0.00043  -0.00002   0.00040   1.92168
   A132       1.90657   0.00002   0.00004   0.00021   0.00026   1.90683
   A133       1.90265   0.00000   0.00001   0.00004   0.00005   1.90271
   A134       1.90520   0.00001   0.00014  -0.00004   0.00010   1.90530
   A135       1.97900  -0.00001   0.00010  -0.00016  -0.00006   1.97894
   A136       1.87305  -0.00001  -0.00006  -0.00001  -0.00007   1.87298
   A137       1.89663   0.00002  -0.00061   0.00007  -0.00054   1.89609
   A138       1.90441   0.00000   0.00040   0.00011   0.00052   1.90492
   A139       1.85743   0.00005   0.00285   0.00238   0.00511   1.86254
   A140       1.60128  -0.00001   0.00162   0.00081   0.00238   1.60366
   A141       1.71290   0.00004  -0.00056  -0.00057  -0.00105   1.71186
   A142       3.06928   0.00000   0.00210   0.00132   0.00327   3.07256
   A143       1.78207  -0.00001   0.00370   0.00158   0.00545   1.78752
   A144       1.62307  -0.00002   0.00047  -0.00033   0.00006   1.62312
   A145       1.58225  -0.00007   0.00091  -0.00038   0.00053   1.58278
   A146       1.32610  -0.00005  -0.00237  -0.00196  -0.00446   1.32164
   A147       1.47859   0.00002   0.00112   0.00108   0.00211   1.48070
   A148       1.51194  -0.00003  -0.00194  -0.00056  -0.00250   1.50944
   A149       1.48572  -0.00004  -0.00234  -0.00137  -0.00361   1.48211
   A150       1.47896   0.00010  -0.00106   0.00045  -0.00061   1.47835
   A151       1.31906   0.00001  -0.00431  -0.00209  -0.00631   1.31276
   A152       3.09801   0.00004  -0.00194  -0.00190  -0.00383   3.09419
   A153       3.63950   0.00004   0.00655   0.00396   0.01056   3.65006
   A154       3.31418   0.00002   0.00106   0.00024   0.00133   3.31551
   A155       3.33193   0.00007   0.00285   0.00196   0.00484   3.33677
   A156       3.13175   0.00005   0.00050   0.00036   0.00090   3.13265
   A157       3.25938  -0.00007   0.00232  -0.00018   0.00208   3.26146
    D1        3.12616   0.00000  -0.00018   0.00003  -0.00015   3.12601
    D2        1.02289   0.00000   0.00010   0.00002   0.00012   1.02301
    D3       -1.00397   0.00000  -0.00002   0.00004   0.00003  -1.00394
    D4        1.03624   0.00000  -0.00022   0.00005  -0.00019   1.03604
    D5       -1.06703   0.00000   0.00006   0.00004   0.00007  -1.06696
    D6       -3.09390   0.00000  -0.00006   0.00006  -0.00001  -3.09391
    D7       -1.06831   0.00000  -0.00006   0.00000  -0.00004  -1.06835
    D8        3.11161   0.00000   0.00022  -0.00001   0.00022   3.11183
    D9        1.08474   0.00000   0.00010   0.00001   0.00013   1.08488
   D10       -1.90881   0.00001   0.00265   0.00117   0.00383  -1.90498
   D11        1.19917  -0.00001   0.00200   0.00074   0.00276   1.20192
   D12        0.20667   0.00001   0.00231   0.00123   0.00354   0.21022
   D13       -2.96854   0.00000   0.00166   0.00080   0.00247  -2.96607
   D14        2.22823   0.00001   0.00236   0.00118   0.00353   2.23176
   D15       -0.94698  -0.00001   0.00171   0.00075   0.00246  -0.94452
   D16        3.10952   0.00003  -0.00044  -0.00011  -0.00052   3.10900
   D17       -0.03821  -0.00001  -0.00025  -0.00073  -0.00098  -0.03919
   D18       -0.00288   0.00005   0.00012   0.00027   0.00041  -0.00247
   D19        3.13258   0.00001   0.00031  -0.00035  -0.00005   3.13253
   D20       -3.11549  -0.00004   0.00012  -0.00011  -0.00001  -3.11550
   D21        0.03161  -0.00001   0.00016   0.00016   0.00030   0.03192
   D22        0.00033  -0.00005  -0.00038  -0.00045  -0.00084  -0.00050
   D23       -3.13575  -0.00003  -0.00034  -0.00018  -0.00052  -3.13627
   D24        0.00439  -0.00003   0.00018   0.00001   0.00017   0.00457
   D25       -3.06216  -0.00006  -0.00032  -0.00021  -0.00056  -3.06273
   D26       -3.13155   0.00001   0.00001   0.00058   0.00060  -3.13095
   D27        0.08508  -0.00002  -0.00049   0.00037  -0.00013   0.08494
   D28        0.00245   0.00004   0.00052   0.00048   0.00099   0.00344
   D29       -3.13311   0.00002  -0.00037   0.00034  -0.00002  -3.13313
   D30        3.13851   0.00001   0.00048   0.00021   0.00068   3.13919
   D31        0.00295  -0.00001  -0.00041   0.00007  -0.00034   0.00261
   D32       -0.00414  -0.00001  -0.00043  -0.00030  -0.00071  -0.00486
   D33        3.06333   0.00001  -0.00008  -0.00018  -0.00024   3.06308
   D34        3.13125   0.00001   0.00048  -0.00016   0.00033   3.13158
   D35       -0.08446   0.00003   0.00083  -0.00003   0.00080  -0.08366
   D36        1.71174   0.00002  -0.00061  -0.00147  -0.00204   1.70971
   D37       -2.93712   0.00000   0.00047  -0.00145  -0.00100  -2.93813
   D38        0.08668   0.00008  -0.00184  -0.00127  -0.00309   0.08360
   D39       -2.39012   0.00005   0.02549   0.01886   0.04439  -2.34573
   D40       -1.42001  -0.00004  -0.00111  -0.00183  -0.00294  -1.42295
   D41       -1.34055  -0.00001  -0.00112  -0.00168  -0.00277  -1.34333
   D42        0.29377  -0.00003  -0.00004  -0.00166  -0.00174   0.29203
   D43       -2.96561   0.00005  -0.00236  -0.00148  -0.00382  -2.96944
   D44        0.84077   0.00002   0.02498   0.01865   0.04365   0.88442
   D45        1.81088  -0.00007  -0.00162  -0.00204  -0.00368   1.80721
   D46        1.09163   0.00001  -0.00002   0.00033   0.00031   1.09194
   D47       -3.07567   0.00000  -0.00009   0.00024   0.00015  -3.07552
   D48       -1.02381   0.00000  -0.00009   0.00025   0.00015  -1.02367
   D49       -1.01254   0.00000  -0.00024   0.00018  -0.00005  -1.01259
   D50        1.10335  -0.00001  -0.00030   0.00008  -0.00021   1.10314
   D51       -3.12799  -0.00001  -0.00031   0.00009  -0.00021  -3.12820
   D52       -3.10146   0.00001  -0.00017   0.00024   0.00007  -3.10139
   D53       -0.98557   0.00000  -0.00024   0.00015  -0.00009  -0.98566
   D54        1.06628   0.00000  -0.00024   0.00016  -0.00009   1.06619
   D55       -1.06099  -0.00002   0.00180  -0.00041   0.00138  -1.05960
   D56        1.06036  -0.00001   0.00191  -0.00051   0.00141   1.06177
   D57       -3.14060  -0.00001   0.00185  -0.00045   0.00139  -3.13921
   D58        3.09488  -0.00001   0.00162  -0.00030   0.00131   3.09619
   D59       -1.06696   0.00000   0.00173  -0.00040   0.00134  -1.06562
   D60        1.01527   0.00000   0.00167  -0.00035   0.00132   1.01659
   D61        1.06405  -0.00001   0.00180  -0.00037   0.00143   1.06548
   D62       -3.09779   0.00000   0.00191  -0.00047   0.00145  -3.09634
   D63       -1.01556   0.00000   0.00185  -0.00042   0.00143  -1.01413
   D64       -0.95560   0.00001   0.00094   0.00014   0.00109  -0.95451
   D65        2.14567  -0.00006   0.00064  -0.00113  -0.00047   2.14520
   D66       -3.09667   0.00002   0.00071   0.00023   0.00094  -3.09573
   D67        0.00460  -0.00005   0.00040  -0.00104  -0.00063   0.00397
   D68        1.13364   0.00000   0.00064   0.00015   0.00079   1.13443
   D69       -2.04828  -0.00007   0.00033  -0.00113  -0.00078  -2.04906
   D70       -3.00658   0.00004   0.00126   0.00144   0.00269  -3.00388
   D71        0.09510  -0.00003   0.00096   0.00019   0.00115   0.09625
   D72       -0.02510  -0.00006   0.00015  -0.00017   0.00003  -0.02506
   D73        2.28319   0.00001  -0.00099   0.00178   0.00077   2.28395
   D74       -1.05962   0.00000  -0.00063  -0.00062  -0.00128  -1.06090
   D75        1.07060   0.00001  -0.00070  -0.00051  -0.00123   1.06937
   D76        3.09283   0.00000  -0.00050  -0.00061  -0.00111   3.09172
   D77       -3.14010  -0.00001  -0.00066  -0.00066  -0.00131  -3.14142
   D78       -1.00988   0.00001  -0.00073  -0.00054  -0.00126  -1.01115
   D79        1.01234  -0.00001  -0.00053  -0.00064  -0.00115   1.01120
   D80        1.04981  -0.00001  -0.00052  -0.00051  -0.00103   1.04878
   D81       -3.10315   0.00001  -0.00059  -0.00040  -0.00098  -3.10414
   D82       -1.08093   0.00000  -0.00039  -0.00049  -0.00087  -1.08180
   D83        0.37533  -0.00002  -0.01370  -0.01162  -0.02530   0.35002
   D84       -2.79369   0.00000  -0.01197  -0.01016  -0.02210  -2.81579
   D85       -1.75107  -0.00003  -0.01354  -0.01161  -0.02514  -1.77621
   D86        1.36310  -0.00002  -0.01181  -0.01014  -0.02194   1.34116
   D87        2.50450  -0.00002  -0.01383  -0.01161  -0.02545   2.47905
   D88       -0.66451   0.00000  -0.01211  -0.01015  -0.02225  -0.68676
   D89        3.12132   0.00001   0.00140  -0.00009   0.00134   3.12266
   D90        0.00438   0.00002   0.00113   0.00156   0.00269   0.00707
   D91        0.00355   0.00000  -0.00010  -0.00136  -0.00144   0.00211
   D92       -3.11339   0.00001  -0.00037   0.00029  -0.00009  -3.11348
   D93       -3.12250  -0.00003  -0.00109  -0.00110  -0.00221  -3.12471
   D94        0.00599  -0.00002  -0.00090  -0.00068  -0.00159   0.00440
   D95       -0.00181  -0.00001   0.00023   0.00002   0.00023  -0.00158
   D96        3.12668   0.00000   0.00041   0.00043   0.00085   3.12753
   D97       -0.00407   0.00002  -0.00007   0.00225   0.00217  -0.00190
   D98       -3.11178  -0.00003  -0.00053  -0.00040  -0.00095  -3.11273
   D99        3.11502   0.00001   0.00019   0.00074   0.00094   3.11595
   D100       0.00731  -0.00004  -0.00027  -0.00191  -0.00218   0.00513
   D101      -0.00067   0.00003  -0.00028   0.00140   0.00112   0.00045
   D102      -3.12654  -0.00002  -0.00023  -0.00035  -0.00057  -3.12711
   D103      -3.12918   0.00002  -0.00047   0.00098   0.00051  -3.12868
   D104       0.02813  -0.00003  -0.00042  -0.00077  -0.00119   0.02694
   D105       0.00286  -0.00003   0.00021  -0.00221  -0.00199   0.00087
   D106       3.11096   0.00001   0.00065   0.00036   0.00103   3.11198
   D107       3.12899   0.00001   0.00017  -0.00050  -0.00033   3.12866
   D108      -0.04610   0.00005   0.00061   0.00207   0.00269  -0.04341
   D109      -0.03775   0.00004   0.00122   0.00503   0.00619  -0.03156
   D110      -1.65580   0.00006  -0.00079   0.00413   0.00335  -1.65245
   D111       1.68467   0.00006   0.00106   0.00446   0.00555   1.69022
   D112      -3.11829   0.00004  -0.00165   0.00308   0.00154  -3.11675
   D113      -3.13942  -0.00001   0.00068   0.00195   0.00255  -3.13687
   D114       1.52571   0.00000  -0.00132   0.00104  -0.00029   1.52542
   D115      -1.41700   0.00001   0.00053   0.00137   0.00191  -1.41509
   D116       0.06322  -0.00001  -0.00219  -0.00001  -0.00210   0.06112
   D117      -1.06103   0.00000   0.00023  -0.00020   0.00005  -1.06098
   D118       3.09461   0.00000   0.00011  -0.00034  -0.00023   3.09437
   D119       1.06712  -0.00001   0.00001  -0.00038  -0.00036   1.06675
   D120       1.05002   0.00000   0.00018  -0.00016   0.00002   1.05004
   D121      -1.07753   0.00000   0.00005  -0.00030  -0.00026  -1.07778
   D122      -3.10502  -0.00001  -0.00004  -0.00034  -0.00039  -3.10540
   D123       3.13845   0.00000   0.00023  -0.00012   0.00011   3.13856
   D124       1.01090   0.00001   0.00010  -0.00026  -0.00017   1.01073
   D125      -1.01659   0.00000   0.00001  -0.00030  -0.00030  -1.01689
   D126       0.11428   0.00002   0.00084   0.00046   0.00129   0.11558
   D127      -3.02670   0.00002  -0.00005   0.00003  -0.00004  -3.02675
   D128       2.23690   0.00002   0.00093   0.00063   0.00157   2.23847
   D129      -0.90408   0.00002   0.00004   0.00020   0.00023  -0.90385
   D130      -2.00775   0.00004   0.00103   0.00072   0.00175  -2.00600
   D131       1.13445   0.00004   0.00013   0.00029   0.00041   1.13486
   D132      -3.13647   0.00002  -0.00012  -0.00066  -0.00080  -3.13727
   D133       0.01896   0.00000   0.00032  -0.00001   0.00032   0.01927
   D134       0.00460   0.00002   0.00064  -0.00029   0.00034   0.00495
   D135      -3.12316   0.00000   0.00109   0.00036   0.00146  -3.12169
   D136       3.13645  -0.00001   0.00034   0.00045   0.00081   3.13726
   D137       0.00116  -0.00001   0.00008  -0.00002   0.00007   0.00123
   D138      -0.00467  -0.00001  -0.00036   0.00011  -0.00023  -0.00491
   D139      -3.13996  -0.00001  -0.00062  -0.00036  -0.00098  -3.14094
   D140      -0.00289  -0.00002  -0.00070   0.00036  -0.00033  -0.00322
   D141       3.08329  -0.00010   0.00035  -0.00050  -0.00011   3.08318
   D142       3.12607   0.00000  -0.00111  -0.00024  -0.00135   3.12471
   D143      -0.07094  -0.00008  -0.00006  -0.00109  -0.00114  -0.07208
   D144       0.00308   0.00000  -0.00006   0.00011   0.00004   0.00312
   D145      -3.13238   0.00001  -0.00032  -0.00002  -0.00034  -3.13272
   D146       3.13838   0.00000   0.00020   0.00058   0.00078   3.13916
   D147       0.00291   0.00001  -0.00005   0.00046   0.00041   0.00332
   D148      -0.00015   0.00002   0.00046  -0.00028   0.00017   0.00002
   D149      -3.08566   0.00008  -0.00037   0.00057   0.00020  -3.08546
   D150       3.13540   0.00000   0.00070  -0.00016   0.00054   3.13594
   D151       0.04989   0.00007  -0.00012   0.00070   0.00057   0.05047
   D152      -1.40269   0.00003   0.00031   0.00127   0.00169  -1.40099
   D153       0.45695   0.00008   0.00328   0.00369   0.00697   0.46392
   D154       1.77665   0.00003   0.00093   0.00184   0.00263   1.77928
   D155       3.09979   0.00004  -0.00329  -0.00026  -0.00359   3.09620
   D156       1.67284  -0.00005   0.00142   0.00025   0.00180   1.67464
   D157      -2.75072   0.00000   0.00440   0.00267   0.00708  -2.74364
   D158      -1.43101  -0.00005   0.00204   0.00082   0.00274  -1.42827
   D159      -0.10787  -0.00004  -0.00217  -0.00128  -0.00349  -0.11136
   D160       1.84530   0.00011  -0.00559  -0.00022  -0.00593   1.83937
   D161      -0.01686   0.00006  -0.00858  -0.00253  -0.01112  -0.02798
   D162      -1.34104   0.00011  -0.00604  -0.00056  -0.00646  -1.34750
   D163      -2.66618   0.00011  -0.00194   0.00148  -0.00042  -2.66660
   D164      -0.45594  -0.00005  -0.00480  -0.00364  -0.00858  -0.46452
   D165      -2.31811  -0.00010  -0.00779  -0.00596  -0.01377  -2.33188
   D166       2.64090  -0.00005  -0.00526  -0.00398  -0.00911   2.63179
   D167       1.31576  -0.00005  -0.00115  -0.00195  -0.00307   1.31269
   D168       0.90019  -0.00005  -0.00017  -0.00185  -0.00205   0.89814
   D169      -2.25795   0.00000  -0.00194  -0.00221  -0.00417  -2.26212
   D170       0.03251   0.00002  -0.00401   0.00135  -0.00267   0.02985
   D171      -3.11571  -0.00002   0.00168  -0.00219  -0.00051  -3.11622
   D172      -3.09343  -0.00002  -0.00234   0.00168  -0.00066  -3.09409
   D173       0.04153  -0.00006   0.00335  -0.00185   0.00149   0.04302
   D174      -1.09411  -0.00003  -0.00959  -0.00683  -0.01642  -1.11053
   D175       0.94687  -0.00003  -0.00957  -0.00685  -0.01642   0.93045
   D176       3.07387  -0.00004  -0.00889  -0.00684  -0.01573   3.05814
   D177       2.03185   0.00001  -0.01126  -0.00716  -0.01842   2.01343
   D178      -2.21036   0.00001  -0.01124  -0.00718  -0.01842  -2.22878
   D179      -0.08336   0.00000  -0.01056  -0.00717  -0.01773  -0.10108
   D180       0.74507  -0.00004  -0.02498  -0.02045  -0.04545   0.69962
   D181       2.94243  -0.00001   0.00053  -0.00051   0.00001   2.94245
   D182       1.29439   0.00001   0.00008  -0.00010   0.00001   1.29440
   D183      -1.73680  -0.00007   0.00226  -0.00037   0.00191  -1.73490
   D184      -0.23918   0.00005   0.00202   0.00058   0.00262  -0.23655
   D185      -1.74519   0.00003  -0.00231  -0.00390  -0.00622  -1.75140
   D186       0.28567   0.00002  -0.00304  -0.00325  -0.00629   0.27938
   D187       2.35470   0.00004  -0.00378  -0.00332  -0.00710   2.34760
   D188       1.40303   0.00007  -0.00800  -0.00037  -0.00837   1.39466
   D189      -2.84930   0.00006  -0.00872   0.00028  -0.00844  -2.85774
   D190      -0.78027   0.00008  -0.00946   0.00021  -0.00925  -0.78952
   D191       0.78824  -0.00003   0.00414  -0.00016   0.00398   0.79222
   D192      -2.39416  -0.00002   0.00350  -0.00002   0.00347  -2.39069
   D193      -1.27463  -0.00005   0.00403  -0.00052   0.00350  -1.27113
   D194       1.82615  -0.00004   0.00338  -0.00037   0.00300   1.82916
   D195       2.95822   0.00001   0.00574  -0.00029   0.00545   2.96367
   D196      -0.22418   0.00001   0.00509  -0.00014   0.00495  -0.21923
   D197       1.23880  -0.00005   0.00315   0.00295   0.00609   1.24489
   D198      -1.85936  -0.00005   0.00386   0.00281   0.00666  -1.85270
   D199      -0.00208   0.00000   0.00350  -0.00047   0.00304   0.00095
   D200      -2.96345  -0.00002   0.00143  -0.00093   0.00051  -2.96294
   D201       3.09790   0.00001   0.00282  -0.00031   0.00250   3.10040
   D202       0.13653  -0.00002   0.00075  -0.00077  -0.00003   0.13651
   D203       1.97942   0.00001  -0.00524  -0.00233  -0.00746   1.97196
   D204      -2.71438  -0.00001  -0.00419  -0.00170  -0.00587  -2.72025
   D205       0.28258  -0.00005  -0.00422  -0.00173  -0.00590   0.27668
   D206      -1.22375   0.00002  -0.00239  -0.00036  -0.00279  -1.22654
   D207      -2.31436   0.00004   0.00320   0.00305   0.00625  -2.30811
   D208      -0.22449   0.00003   0.00312   0.00291   0.00604  -0.21845
   D209       1.85446   0.00001   0.00276   0.00312   0.00588   1.86034
   D210       1.00573   0.00001   0.00117   0.00256   0.00373   1.00946
   D211       3.09559   0.00000   0.00110   0.00242   0.00352   3.09911
   D212      -1.10864  -0.00002   0.00073   0.00263   0.00336  -1.10528
         Item               Value     Threshold  Converged?
 Maximum Force            0.000301     0.000450     YES
 RMS     Force            0.000044     0.000300     YES
 Maximum Displacement     0.104540     0.001800     NO 
 RMS     Displacement     0.013138     0.001200     NO 
 Predicted change in Energy=-1.098926D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.624812    3.183332   -2.344934
      2          6           0        4.058955    1.861393   -2.929310
      3          6           0        2.662994    1.551757   -2.464602
      4          6           0        2.160261    0.587554   -1.602502
      5          7           0        1.544322    2.304812   -2.854847
      6          6           0        0.430234    1.787889   -2.235324
      7          7           0        0.771394    0.745859   -1.464246
      8          6           0        5.430811    0.745988    0.670382
      9          6           0        5.908015   -0.413433    1.571620
     10          6           0        5.263685   -1.774175    1.200878
     11          6           0        3.752146   -1.714412    1.345182
     12          8           0        3.180530   -1.360150    2.410608
     13          8           0        3.052312   -2.022806    0.222551
     14          6           0        0.182619    4.864336    2.993709
     15          6           0       -0.358438    3.710169    3.866477
     16          6           0       -0.680384    2.469586    3.074568
     17          6           0       -0.275307    2.024349    1.825357
     18          7           0       -1.519575    1.452877    3.560205
     19          6           0       -1.603606    0.449000    2.625912
     20          7           0       -0.856089    0.774205    1.562250
     21          6           0       -4.334448    4.169343   -0.970378
     22          6           0       -4.773218    2.961419   -1.826635
     23          6           0       -3.840606    1.793115   -1.661863
     24          6           0       -2.770483    1.601152   -0.805147
     25          7           0       -3.913927    0.608770   -2.415384
     26          6           0       -2.910614   -0.239720   -2.009420
     27          7           0       -2.204946    0.341424   -1.034029
     28          1           0        5.647375    3.350377   -2.703400
     29          1           0        4.647622    3.144804   -1.250169
     30          1           0        4.021285    4.050970   -2.643728
     31          1           0        4.706551    1.029493   -2.632399
     32          1           0        4.091233    1.904059   -4.028121
     33          1           0        2.695131   -0.195541   -1.088885
     34          1           0        1.557675    3.092279   -3.490191
     35          1           0       -0.565480    2.177208   -2.368874
     36          1           0        4.350724    0.909599    0.776299
     37          1           0        5.647223    0.535868   -0.386645
     38          1           0        5.940533    1.680338    0.939605
     39          1           0        6.999723   -0.513284    1.499402
     40          1           0        5.669163   -0.187056    2.618213
     41          1           0        5.515367   -2.062920    0.174997
     42          1           0        5.643753   -2.549611    1.879776
     43          1           0        1.113114    4.576841    2.488819
     44          1           0        0.400263    5.739303    3.616287
     45          1           0       -0.547690    5.160748    2.230847
     46          1           0        0.383788    3.467831    4.641443
     47          1           0       -1.260968    4.049323    4.396329
     48          1           0        0.394237    2.493570    1.123675
     49          1           0       -1.980958    1.453091    4.461310
     50          1           0       -2.186307   -0.456187    2.715604
     51          1           0       -4.328456    3.916896    0.096823
     52          1           0       -3.331092    4.512048   -1.251466
     53          1           0       -5.027891    5.005596   -1.111373
     54          1           0       -4.815727    3.259935   -2.884814
     55          1           0       -5.795342    2.667812   -1.544791
     56          1           0       -2.385068    2.261634   -0.048775
     57          1           0       -4.590846    0.412887   -3.142216
     58          1           0       -2.710914   -1.219103   -2.410659
     59          8           0        0.761990   -1.422631    0.782668
     60          1           0        0.950631   -1.131769    1.701498
     61          1           0        1.965626   -1.811490    0.389355
     62          6           0       -3.311682   -3.129099    1.110941
     63          8           0       -2.811966   -2.180581    1.773338
     64          7           0       -2.529688   -4.032586    0.427444
     65          6           0       -1.069921   -3.984592    0.446291
     66          6           0       -0.459379   -3.339701   -0.804330
     67          8           0       -0.932145   -2.250263   -1.278121
     68          7           0        0.619432   -3.957939   -1.331863
     69          1           0       -0.757465   -3.343910    1.279049
     70          1           0       -0.667517   -4.992204    0.608219
     71          1           0       -2.983957   -4.762809   -0.107379
     72          1           0        0.958353   -4.800395   -0.878669
     73          6           0        1.465668   -3.376928   -2.389950
     74          1           0        1.637043   -4.114618   -3.181346
     75          1           0        0.949964   -2.509421   -2.805919
     76          1           0        2.421440   -3.057134   -1.959707
     77          6           0       -4.813326   -3.355148    1.040539
     78          1           0       -5.186558   -3.590410    2.044008
     79          1           0       -5.301674   -2.428912    0.720066
     80          1           0       -5.099572   -4.165570    0.361713
     81         29           0       -0.572389   -0.390680   -0.125643
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0943767      0.0736820      0.0625470
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5145.7617351846 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33922 LenP2D=  123005.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.002010    0.000842   -0.000315 Ang=  -0.25 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47920011     A.U. after   17 cycles
            NFock= 17  Conv=0.25D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33922 LenP2D=  123005.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000013624    0.000022690    0.000004790
      3        6           0.000062483   -0.000065131   -0.000069616
      4        6          -0.000019155    0.000072480    0.000086299
      5        7          -0.000022565    0.000040042    0.000002064
      6        6          -0.000046046    0.000008604   -0.000007225
      7        7           0.000048703    0.000252625   -0.000074840
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000006172   -0.000009379    0.000006673
     10        6          -0.000009196    0.000047123   -0.000054096
     11        6           0.000042361   -0.000036894    0.000155242
     12        8          -0.000037610    0.000027452   -0.000093188
     13        8           0.000032070   -0.000012815    0.000009028
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000003172   -0.000040406   -0.000061212
     16        6           0.000093604    0.000018277    0.000044230
     17        6          -0.000034372    0.000022222   -0.000023015
     18        7          -0.000017799   -0.000072836    0.000027982
     19        6          -0.000088609   -0.000001890   -0.000067065
     20        7           0.000175563    0.000158797    0.000124485
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000018274   -0.000004232   -0.000008373
     23        6           0.000026360   -0.000014156    0.000002382
     24        6          -0.000002544    0.000066846   -0.000156267
     25        7          -0.000086371   -0.000036541   -0.000069429
     26        6          -0.000059370    0.000045178   -0.000134517
     27        7           0.000113524   -0.000258198    0.000524443
     28        1          -0.000010969    0.000007707   -0.000012351
     29        1          -0.000000459    0.000004857   -0.000014719
     30        1          -0.000003428    0.000007481   -0.000003749
     31        1           0.000004075    0.000017303   -0.000002256
     32        1          -0.000000776   -0.000010117    0.000005921
     33        1          -0.000005030    0.000017419    0.000006386
     34        1           0.000002256   -0.000003919    0.000003678
     35        1           0.000004626   -0.000007896    0.000003758
     36        1          -0.000000266   -0.000008244   -0.000008812
     37        1           0.000006545    0.000002436    0.000014875
     38        1          -0.000006184   -0.000013570    0.000007168
     39        1          -0.000001946   -0.000008424    0.000009335
     40        1          -0.000010198    0.000005505    0.000002529
     41        1          -0.000010923   -0.000004421   -0.000000133
     42        1          -0.000001613   -0.000019764    0.000003306
     43        1           0.000017886    0.000007675    0.000001964
     44        1           0.000016363    0.000005316   -0.000002693
     45        1           0.000005367   -0.000015014   -0.000008267
     46        1           0.000022409    0.000008348    0.000024461
     47        1           0.000008156   -0.000018497   -0.000003435
     48        1          -0.000048866    0.000032128    0.000024758
     49        1          -0.000006488    0.000007059    0.000003078
     50        1          -0.000062270    0.000023636    0.000070089
     51        1           0.000006455    0.000000242    0.000009060
     52        1           0.000000131   -0.000001150    0.000006132
     53        1           0.000005168   -0.000006113    0.000005274
     54        1           0.000014202    0.000017301    0.000008647
     55        1           0.000006332   -0.000010579    0.000019442
     56        1           0.000016360   -0.000004189   -0.000004425
     57        1           0.000013585    0.000005642    0.000010798
     58        1           0.000009776    0.000022041    0.000030551
     59        8          -0.000652628   -0.000235394    0.000242619
     60        1           0.000408001    0.000120747    0.000012412
     61        1           0.000036858    0.000013432   -0.000130305
     62        6          -0.000067181    0.000146686    0.000158793
     63        8          -0.000068681    0.000030993    0.000013948
     64        7          -0.000060274   -0.000213008   -0.000358161
     65        6          -0.000010985    0.000111583    0.000371628
     66        6           0.000071355   -0.000019885   -0.000076628
     67        8           0.000035710    0.000065273   -0.000277732
     68        7           0.000041632   -0.000039370    0.000031880
     69        1           0.000084569    0.000111783   -0.000050530
     70        1           0.000025461    0.000012625   -0.000079059
     71        1           0.000015149    0.000095748    0.000146735
     72        1          -0.000055926   -0.000034800    0.000023898
     73        6          -0.000006918    0.000021406    0.000026609
     74        1           0.000013611   -0.000001732   -0.000023614
     75        1          -0.000002483   -0.000007407   -0.000006889
     76        1           0.000014440    0.000020810   -0.000030554
     77        6           0.000069589    0.000076573    0.000023183
     78        1          -0.000025700   -0.000017874   -0.000022145
     79        1           0.000007106   -0.000023701   -0.000021692
     80        1          -0.000013169   -0.000033392   -0.000034267
     81       29           0.000038496   -0.000515634   -0.000305099
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000652628 RMS     0.000098763

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000247326 RMS     0.000046908
 Search for a local minimum.
 Step number  33 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   29   30   31   32   33
 DE= -2.23D-05 DEPred=-1.10D-05 R= 2.03D+00
 TightC=F SS=  1.41D+00  RLast= 1.29D-01 DXNew= 3.4241D+00 3.8687D-01
 Trust test= 2.03D+00 RLast= 1.29D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00045   0.00116   0.00230   0.00230   0.00230
     Eigenvalues ---    0.00230   0.00253   0.00293   0.00315   0.00394
     Eigenvalues ---    0.00476   0.00609   0.00696   0.00748   0.00839
     Eigenvalues ---    0.00874   0.00998   0.01246   0.01309   0.01369
     Eigenvalues ---    0.01419   0.01441   0.01532   0.01572   0.01736
     Eigenvalues ---    0.01802   0.01828   0.01834   0.01857   0.01937
     Eigenvalues ---    0.01960   0.02017   0.02027   0.02101   0.02151
     Eigenvalues ---    0.02247   0.02265   0.02308   0.02361   0.02395
     Eigenvalues ---    0.02520   0.02689   0.02836   0.02891   0.03142
     Eigenvalues ---    0.03475   0.03523   0.03832   0.03999   0.04022
     Eigenvalues ---    0.04159   0.04331   0.04548   0.04643   0.04800
     Eigenvalues ---    0.05173   0.05281   0.05381   0.05381   0.05385
     Eigenvalues ---    0.05390   0.05417   0.05419   0.05471   0.05511
     Eigenvalues ---    0.05522   0.05529   0.05530   0.05723   0.05948
     Eigenvalues ---    0.06439   0.06856   0.07064   0.07457   0.07474
     Eigenvalues ---    0.07639   0.07676   0.08050   0.08305   0.08431
     Eigenvalues ---    0.08958   0.09131   0.09250   0.09454   0.09528
     Eigenvalues ---    0.10473   0.11024   0.11797   0.12052   0.12473
     Eigenvalues ---    0.12566   0.12810   0.12857   0.12968   0.13233
     Eigenvalues ---    0.13348   0.13576   0.14480   0.15482   0.15854
     Eigenvalues ---    0.15898   0.15955   0.15984   0.15989   0.15992
     Eigenvalues ---    0.15996   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16002   0.16003   0.16004   0.16005   0.16010
     Eigenvalues ---    0.16014   0.16022   0.16032   0.16044   0.16056
     Eigenvalues ---    0.16090   0.16200   0.16221   0.16674   0.17153
     Eigenvalues ---    0.17557   0.18121   0.18844   0.20193   0.21223
     Eigenvalues ---    0.21396   0.21735   0.22283   0.22350   0.22649
     Eigenvalues ---    0.22833   0.22864   0.23016   0.23499   0.23680
     Eigenvalues ---    0.23893   0.24312   0.24665   0.24954   0.25091
     Eigenvalues ---    0.25497   0.25867   0.26283   0.27118   0.27505
     Eigenvalues ---    0.28052   0.28094   0.28205   0.28521   0.29728
     Eigenvalues ---    0.30164   0.30403   0.31017   0.31497   0.31620
     Eigenvalues ---    0.31758   0.33607   0.33657   0.33658   0.33664
     Eigenvalues ---    0.33672   0.33817   0.33838   0.33863   0.33898
     Eigenvalues ---    0.33913   0.33969   0.33981   0.33998   0.34032
     Eigenvalues ---    0.34046   0.34054   0.34085   0.34100   0.34128
     Eigenvalues ---    0.34167   0.34171   0.34178   0.34191   0.34218
     Eigenvalues ---    0.34229   0.34248   0.34257   0.34303   0.34558
     Eigenvalues ---    0.34661   0.35373   0.36067   0.36292   0.36331
     Eigenvalues ---    0.36360   0.36390   0.36449   0.37198   0.39271
     Eigenvalues ---    0.39620   0.40255   0.42369   0.42542   0.42801
     Eigenvalues ---    0.45164   0.45188   0.45375   0.45529   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45776   0.47521   0.48569
     Eigenvalues ---    0.49197   0.49386   0.51418   0.53390   0.54760
     Eigenvalues ---    0.54922   0.55028   0.55529   0.72171   0.78205
     Eigenvalues ---    0.795931000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32   31   30   29
 RFO step:  Lambda=-2.77608029D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.34909   -0.01817   -0.61061    0.16710    0.11259
 Iteration  1 RMS(Cart)=  0.01087406 RMS(Int)=  0.00010723
 Iteration  2 RMS(Cart)=  0.00024408 RMS(Int)=  0.00001732
 Iteration  3 RMS(Cart)=  0.00000019 RMS(Int)=  0.00001732
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599  -0.00002   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00005   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166  -0.00002   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299  -0.00002   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184  -0.00004   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00002   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00004   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00000   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582  -0.00001   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00003   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913  -0.00003   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00003   0.00000   0.00000   0.00000  -0.89220
    R1        2.93316   0.00001  -0.00013   0.00005  -0.00008   2.93308
    R2        2.07185   0.00001   0.00000   0.00002   0.00000   2.07185
    R3        2.07053  -0.00001   0.00005  -0.00003   0.00002   2.07056
    R4        2.07553  -0.00001   0.00004  -0.00003   0.00001   2.07555
    R5        2.84122   0.00000   0.00004  -0.00003   0.00003   2.84124
    R6        2.06974   0.00001  -0.00002   0.00001  -0.00001   2.06973
    R7        2.07891   0.00000  -0.00002   0.00000  -0.00002   2.07889
    R8        2.62233   0.00006  -0.00005   0.00004  -0.00001   2.62232
    R9        2.65290  -0.00005   0.00003  -0.00005  -0.00001   2.65289
   R10        2.65446   0.00001  -0.00019   0.00001  -0.00018   2.65428
   R11        2.03804   0.00002  -0.00010  -0.00002  -0.00012   2.03792
   R12        2.59946  -0.00002   0.00002  -0.00010  -0.00006   2.59940
   R13        1.91222   0.00000   0.00001   0.00001   0.00002   1.91224
   R14        2.53306  -0.00001  -0.00005   0.00001  -0.00004   2.53303
   R15        2.03605   0.00001   0.00004   0.00001   0.00005   2.03609
   R16        4.17853  -0.00014  -0.00400  -0.00300  -0.00699   4.17154
   R17        2.91790  -0.00001  -0.00002   0.00002   0.00000   2.91790
   R18        2.07403   0.00000  -0.00001  -0.00001  -0.00002   2.07401
   R19        2.07723  -0.00002   0.00002  -0.00003  -0.00002   2.07721
   R20        2.07466   0.00002  -0.00004   0.00003  -0.00002   2.07465
   R21        2.93013  -0.00001   0.00012   0.00010   0.00022   2.93035
   R22        2.07613   0.00000   0.00000  -0.00001  -0.00001   2.07612
   R23        2.07324   0.00000   0.00003  -0.00001   0.00002   2.07326
   R24        2.87160   0.00002  -0.00028  -0.00005  -0.00033   2.87127
   R25        2.06936   0.00000  -0.00002  -0.00001  -0.00003   2.06933
   R26        2.07582  -0.00001   0.00000  -0.00005  -0.00004   2.07578
   R27        2.38089  -0.00010   0.00000  -0.00012  -0.00012   2.38077
   R28        2.56695   0.00002   0.00030   0.00015   0.00045   2.56740
   R29        2.11562  -0.00003  -0.00143  -0.00105  -0.00248   2.11314
   R30        2.91935   0.00000  -0.00008  -0.00010  -0.00020   2.91915
   R31        2.07301  -0.00001   0.00000  -0.00002  -0.00001   2.07300
   R32        2.07056  -0.00001   0.00000  -0.00005  -0.00003   2.07052
   R33        2.07282   0.00001   0.00006   0.00005   0.00010   2.07292
   R34        2.84705   0.00001  -0.00005  -0.00008  -0.00014   2.84690
   R35        2.07887   0.00000   0.00001   0.00005   0.00006   2.07893
   R36        2.07898   0.00001  -0.00002   0.00006   0.00005   2.07903
   R37        2.62042   0.00002  -0.00006  -0.00006  -0.00012   2.62030
   R38        2.65490  -0.00007   0.00006   0.00004   0.00010   2.65500
   R39        2.65195   0.00001  -0.00002   0.00005   0.00002   2.65197
   R40        2.03601   0.00000  -0.00003   0.00001  -0.00002   2.03600
   R41        2.59639   0.00006   0.00013   0.00008   0.00021   2.59659
   R42        1.91307   0.00000  -0.00001   0.00000   0.00000   1.91307
   R43        2.53246  -0.00002  -0.00027  -0.00001  -0.00027   2.53218
   R44        2.04138  -0.00001   0.00011   0.00005   0.00017   2.04155
   R45        3.91243   0.00008  -0.00025   0.00013  -0.00013   3.91230
   R46        2.91825  -0.00001   0.00009  -0.00001   0.00010   2.91835
   R47        2.07240   0.00001   0.00001   0.00001   0.00001   2.07242
   R48        2.07283   0.00000   0.00000  -0.00001  -0.00001   2.07282
   R49        2.07014   0.00001  -0.00001   0.00002   0.00000   2.07014
   R50        2.84204  -0.00003   0.00001   0.00000   0.00002   2.84206
   R51        2.07927  -0.00001  -0.00002  -0.00002  -0.00004   2.07923
   R52        2.07902   0.00001   0.00000   0.00001   0.00000   2.07903
   R53        2.61573  -0.00002  -0.00006   0.00000  -0.00007   2.61567
   R54        2.65629   0.00000  -0.00007   0.00003  -0.00003   2.65625
   R55        2.64503  -0.00010   0.00014  -0.00008   0.00006   2.64509
   R56        2.03256  -0.00001  -0.00005   0.00001  -0.00003   2.03253
   R57        2.59889  -0.00001   0.00009  -0.00003   0.00007   2.59896
   R58        1.91308   0.00000   0.00000   0.00000   0.00000   1.91309
   R59        2.52622   0.00006  -0.00009   0.00007  -0.00002   2.52620
   R60        2.03535   0.00000  -0.00001   0.00001   0.00000   2.03536
   R61        3.79190   0.00000  -0.00011  -0.00038  -0.00048   3.79141
   R62        1.85582  -0.00013   0.00003  -0.00007  -0.00004   1.85577
   R63        2.50319  -0.00001   0.00268   0.00157   0.00425   2.50744
   R64        3.62045   0.00013  -0.00077  -0.00049  -0.00126   3.61919
   R65        2.38148   0.00010  -0.00048  -0.00004  -0.00051   2.38097
   R66        2.60136   0.00004   0.00071  -0.00013   0.00060   2.60196
   R67        2.87275   0.00004   0.00015   0.00011   0.00026   2.87301
   R68        6.49845   0.00005   0.02220   0.01515   0.03734   6.53579
   R69        2.76028  -0.00009  -0.00072  -0.00001  -0.00071   2.75957
   R70        1.91378  -0.00001   0.00001  -0.00002  -0.00001   1.91377
   R71        2.89856   0.00018  -0.00007   0.00026   0.00021   2.89877
   R72        2.07146  -0.00013   0.00043  -0.00016   0.00027   2.07173
   R73        2.07305   0.00000   0.00009   0.00001   0.00010   2.07315
   R74        2.41623   0.00006  -0.00037  -0.00006  -0.00044   2.41579
   R75        2.55242  -0.00003   0.00018   0.00008   0.00026   2.55268
   R76        4.18977   0.00025   0.00433   0.00386   0.00817   4.19794
   R77        1.91785  -0.00001  -0.00005   0.00000  -0.00005   1.91780
   R78        2.78582   0.00000   0.00013  -0.00007   0.00006   2.78587
   R79        2.06997   0.00002  -0.00005   0.00006   0.00001   2.06998
   R80        2.06279   0.00001   0.00002  -0.00001   0.00001   2.06280
   R81        2.07085  -0.00003  -0.00006  -0.00004  -0.00009   2.07076
   R82        2.07147  -0.00003   0.00015  -0.00001   0.00014   2.07162
   R83        2.06931   0.00003  -0.00011  -0.00004  -0.00015   2.06916
   R84        2.06968   0.00000   0.00000   0.00002   0.00001   2.06969
    A1        1.92483  -0.00002   0.00020  -0.00014   0.00007   1.92490
    A2        1.93245   0.00000   0.00001   0.00001   0.00002   1.93247
    A3        1.94985   0.00000   0.00010  -0.00003   0.00006   1.94992
    A4        1.88875   0.00001  -0.00009   0.00004  -0.00005   1.88870
    A5        1.87884   0.00001  -0.00011   0.00007  -0.00003   1.87881
    A6        1.88708   0.00001  -0.00014   0.00006  -0.00008   1.88700
    A7        1.97960   0.00001  -0.00016   0.00002  -0.00010   1.97950
    A8        1.90633   0.00002  -0.00008   0.00008  -0.00001   1.90632
    A9        1.90956  -0.00002   0.00027  -0.00008   0.00019   1.90975
   A10        1.88469  -0.00001  -0.00010   0.00001  -0.00010   1.88459
   A11        1.92191   0.00000   0.00013  -0.00006   0.00005   1.92197
   A12        1.85759   0.00000  -0.00006   0.00002  -0.00004   1.85755
   A13        2.30701   0.00000  -0.00020  -0.00004  -0.00026   2.30675
   A14        2.14536  -0.00001   0.00018  -0.00001   0.00019   2.14555
   A15        1.83043   0.00002   0.00000   0.00006   0.00005   1.83048
   A16        1.91883  -0.00004  -0.00002  -0.00013  -0.00014   1.91868
   A17        2.24045   0.00003  -0.00008  -0.00002  -0.00010   2.24035
   A18        2.12389   0.00002   0.00010   0.00015   0.00024   2.12413
   A19        1.89505   0.00001  -0.00001   0.00003   0.00003   1.89508
   A20        2.19132   0.00000  -0.00001   0.00001   0.00000   2.19133
   A21        2.19679  -0.00001   0.00002  -0.00004  -0.00003   2.19677
   A22        1.92311   0.00001  -0.00009  -0.00005  -0.00015   1.92296
   A23        2.16141  -0.00001   0.00018   0.00006   0.00024   2.16164
   A24        2.19865   0.00000  -0.00008  -0.00001  -0.00008   2.19857
   A25        1.85734   0.00001   0.00013   0.00010   0.00022   1.85756
   A26        2.21747  -0.00006  -0.00152  -0.00092  -0.00247   2.21500
   A27        2.20575   0.00005   0.00146   0.00086   0.00236   2.20810
   A28        1.93879   0.00002  -0.00001   0.00007   0.00006   1.93885
   A29        1.93573  -0.00001   0.00012  -0.00004   0.00009   1.93581
   A30        1.93096   0.00000  -0.00022  -0.00001  -0.00022   1.93073
   A31        1.89130  -0.00001   0.00009   0.00001   0.00010   1.89140
   A32        1.88218  -0.00001   0.00003  -0.00005  -0.00002   1.88215
   A33        1.88293   0.00000  -0.00001   0.00002   0.00001   1.88294
   A34        1.97249  -0.00006   0.00045  -0.00008   0.00039   1.97287
   A35        1.91450   0.00001   0.00002   0.00003   0.00004   1.91454
   A36        1.91195   0.00002  -0.00015   0.00003  -0.00013   1.91182
   A37        1.89383   0.00003  -0.00026   0.00003  -0.00024   1.89359
   A38        1.89516   0.00002  -0.00011   0.00003  -0.00008   1.89508
   A39        1.87318  -0.00001   0.00004  -0.00004   0.00001   1.87319
   A40        1.93492  -0.00006  -0.00004  -0.00039  -0.00042   1.93450
   A41        1.93895   0.00000   0.00006  -0.00004   0.00002   1.93897
   A42        1.90493   0.00001  -0.00028   0.00004  -0.00025   1.90468
   A43        1.90493   0.00003   0.00000   0.00007   0.00007   1.90500
   A44        1.88939   0.00002   0.00015   0.00021   0.00036   1.88975
   A45        1.88950   0.00000   0.00011   0.00013   0.00024   1.88974
   A46        2.14439   0.00002   0.00004   0.00012   0.00016   2.14455
   A47        2.00983  -0.00004   0.00000  -0.00014  -0.00013   2.00969
   A48        2.12818   0.00002  -0.00006   0.00001  -0.00006   2.12812
   A49        1.91144   0.00005  -0.00012   0.00022   0.00010   1.91154
   A50        1.94045  -0.00001  -0.00012  -0.00007  -0.00019   1.94027
   A51        1.92321  -0.00001   0.00006  -0.00010  -0.00004   1.92316
   A52        1.94080   0.00001   0.00025   0.00009   0.00036   1.94116
   A53        1.87791   0.00001   0.00007   0.00012   0.00017   1.87808
   A54        1.89175   0.00000  -0.00001   0.00006   0.00005   1.89181
   A55        1.88771  -0.00001  -0.00026  -0.00011  -0.00036   1.88735
   A56        1.97477   0.00001  -0.00020  -0.00005  -0.00028   1.97449
   A57        1.90315   0.00001  -0.00007  -0.00005  -0.00011   1.90304
   A58        1.90614  -0.00001   0.00010   0.00007   0.00018   1.90632
   A59        1.91035  -0.00001   0.00010  -0.00001   0.00010   1.91045
   A60        1.90890   0.00000   0.00002   0.00007   0.00010   1.90900
   A61        1.85681   0.00000   0.00007  -0.00003   0.00003   1.85684
   A62        2.31243  -0.00002  -0.00004  -0.00022  -0.00028   2.31215
   A63        2.14344   0.00003   0.00005   0.00020   0.00026   2.14370
   A64        1.82713  -0.00001   0.00002   0.00002   0.00005   1.82718
   A65        1.91138   0.00003  -0.00002  -0.00002  -0.00004   1.91134
   A66        2.25030  -0.00002   0.00009  -0.00001   0.00009   2.25039
   A67        2.12122  -0.00001  -0.00008   0.00004  -0.00004   2.12118
   A68        1.90735  -0.00001  -0.00011   0.00000  -0.00011   1.90723
   A69        2.18923   0.00000   0.00000   0.00012   0.00012   2.18935
   A70        2.18653   0.00000   0.00011  -0.00012  -0.00001   2.18652
   A71        1.90530   0.00002   0.00004  -0.00005  -0.00001   1.90530
   A72        2.20034  -0.00006  -0.00022  -0.00007  -0.00029   2.20004
   A73        2.17745   0.00004   0.00019   0.00011   0.00029   2.17775
   A74        1.87362  -0.00004   0.00006   0.00005   0.00011   1.87373
   A75        2.21100  -0.00013  -0.00095  -0.00090  -0.00186   2.20915
   A76        2.19812   0.00017   0.00093   0.00089   0.00181   2.19993
   A77        1.94021   0.00000  -0.00001  -0.00002  -0.00004   1.94017
   A78        1.94142   0.00001  -0.00001   0.00004   0.00002   1.94143
   A79        1.92398   0.00000   0.00000   0.00000  -0.00001   1.92397
   A80        1.89262   0.00000  -0.00001   0.00002   0.00002   1.89263
   A81        1.88014   0.00000  -0.00007  -0.00005  -0.00011   1.88003
   A82        1.88341   0.00000   0.00010   0.00002   0.00012   1.88353
   A83        1.95055  -0.00006  -0.00008  -0.00005  -0.00012   1.95043
   A84        1.90923   0.00002   0.00017   0.00011   0.00029   1.90952
   A85        1.90781   0.00001  -0.00016  -0.00012  -0.00029   1.90752
   A86        1.91780   0.00001   0.00012   0.00007   0.00019   1.91799
   A87        1.91850   0.00003  -0.00011   0.00000  -0.00011   1.91838
   A88        1.85760  -0.00001   0.00007  -0.00001   0.00005   1.85765
   A89        2.28492  -0.00006  -0.00016  -0.00014  -0.00031   2.28461
   A90        2.16935   0.00006   0.00014   0.00014   0.00030   2.16964
   A91        1.82892   0.00000   0.00002   0.00000   0.00001   1.82893
   A92        1.91344   0.00003   0.00002  -0.00001   0.00001   1.91345
   A93        2.24864  -0.00003  -0.00012  -0.00001  -0.00014   2.24849
   A94        2.12102   0.00000   0.00010   0.00002   0.00012   2.12114
   A95        1.90026  -0.00002  -0.00001   0.00002   0.00001   1.90027
   A96        2.19294   0.00001   0.00009   0.00002   0.00010   2.19305
   A97        2.18997   0.00001  -0.00007  -0.00003  -0.00011   2.18986
   A98        1.90951  -0.00001   0.00003  -0.00006  -0.00003   1.90948
   A99        2.19729   0.00002  -0.00019   0.00010  -0.00009   2.19720
   A100       2.17637  -0.00001   0.00015  -0.00004   0.00012   2.17649
   A101       1.87264   0.00000  -0.00006   0.00005  -0.00001   1.87263
   A102       2.19330   0.00024  -0.00129  -0.00013  -0.00143   2.19186
   A103       2.21577  -0.00024   0.00124  -0.00001   0.00127   2.21704
   A104       1.76217   0.00020  -0.00161   0.00037  -0.00128   1.76089
   A105       2.00186  -0.00014   0.00107   0.00020   0.00125   2.00311
   A106       2.27867  -0.00001   0.00278   0.00231   0.00508   2.28375
   A107       2.12906   0.00010   0.00034  -0.00027   0.00007   2.12912
   A108       2.12698   0.00000  -0.00015   0.00035   0.00020   2.12718
   A109       2.02701  -0.00011  -0.00021  -0.00006  -0.00027   2.02674
   A110       1.93879  -0.00005  -0.00221  -0.00192  -0.00417   1.93462
   A111       2.14093   0.00001   0.00035  -0.00017   0.00020   2.14113
   A112       2.07218  -0.00003  -0.00043  -0.00007  -0.00049   2.07169
   A113       2.07007   0.00002   0.00004   0.00023   0.00027   2.07034
   A114       1.98350  -0.00010   0.00078  -0.00056   0.00024   1.98374
   A115       1.89007  -0.00002   0.00057  -0.00005   0.00051   1.89057
   A116       1.91592   0.00003   0.00041   0.00003   0.00045   1.91637
   A117       1.83405   0.00007  -0.00056   0.00080   0.00024   1.83429
   A118       1.93962   0.00001  -0.00038  -0.00035  -0.00075   1.93887
   A119       1.89668   0.00000  -0.00092   0.00020  -0.00071   1.89597
   A120       2.10969   0.00006   0.00019   0.00023   0.00040   2.11009
   A121       2.03077  -0.00001  -0.00057  -0.00023  -0.00079   2.02998
   A122       2.14194  -0.00005   0.00035   0.00006   0.00042   2.14237
   A123       2.05108   0.00001  -0.00028  -0.00128  -0.00156   2.04952
   A124       2.06267   0.00000   0.00016   0.00006   0.00022   2.06289
   A125       2.16327   0.00003   0.00024   0.00013   0.00037   2.16365
   A126       2.04426  -0.00003  -0.00005  -0.00015  -0.00020   2.04405
   A127       1.92084   0.00000   0.00010   0.00010   0.00021   1.92105
   A128       1.89181   0.00001  -0.00024   0.00008  -0.00015   1.89166
   A129       1.91121   0.00003  -0.00043   0.00012  -0.00031   1.91090
   A130       1.91114  -0.00001  -0.00014  -0.00013  -0.00027   1.91086
   A131       1.92168  -0.00001   0.00058  -0.00027   0.00031   1.92199
   A132       1.90683   0.00000   0.00011   0.00011   0.00022   1.90704
   A133       1.90271  -0.00001   0.00010   0.00009   0.00019   1.90290
   A134       1.90530  -0.00001  -0.00005  -0.00009  -0.00014   1.90516
   A135       1.97894  -0.00002  -0.00002  -0.00010  -0.00012   1.97882
   A136       1.87298   0.00001  -0.00006   0.00007   0.00001   1.87299
   A137       1.89609   0.00004  -0.00021   0.00009  -0.00012   1.89597
   A138       1.90492  -0.00001   0.00023  -0.00005   0.00018   1.90511
   A139       1.86254   0.00010   0.00202   0.00235   0.00430   1.86683
   A140       1.60366  -0.00004   0.00154   0.00054   0.00204   1.60570
   A141       1.71186   0.00002  -0.00018  -0.00067  -0.00080   1.71106
   A142       3.07256   0.00000   0.00166   0.00138   0.00296   3.07551
   A143       1.78752  -0.00003   0.00237   0.00125   0.00372   1.79124
   A144       1.62312  -0.00006   0.00016  -0.00041  -0.00028   1.62284
   A145       1.58278  -0.00011  -0.00005  -0.00011  -0.00015   1.58263
   A146       1.32164  -0.00009  -0.00178  -0.00215  -0.00400   1.31764
   A147       1.48070   0.00004   0.00069   0.00136   0.00198   1.48269
   A148       1.50944   0.00000  -0.00130  -0.00033  -0.00164   1.50780
   A149       1.48211  -0.00001  -0.00211  -0.00125  -0.00331   1.47881
   A150       1.47835   0.00016  -0.00024   0.00027   0.00001   1.47836
   A151       1.31276   0.00003  -0.00269  -0.00154  -0.00419   1.30857
   A152       3.09419   0.00005  -0.00094  -0.00089  -0.00184   3.09235
   A153       3.65006   0.00006   0.00438   0.00360   0.00802   3.65808
   A154       3.31551  -0.00002   0.00136  -0.00013   0.00125   3.31676
   A155       3.33677  -0.00001   0.00132  -0.00014   0.00120   3.33797
   A156       3.13265   0.00007   0.00021   0.00034   0.00059   3.13324
   A157       3.26146  -0.00016   0.00095  -0.00009   0.00083   3.26229
    D1        3.12601   0.00000  -0.00018   0.00011  -0.00008   3.12594
    D2        1.02301   0.00000   0.00010   0.00002   0.00013   1.02314
    D3       -1.00394   0.00000   0.00007  -0.00001   0.00007  -1.00388
    D4        1.03604   0.00001  -0.00022   0.00015  -0.00008   1.03596
    D5       -1.06696   0.00000   0.00007   0.00006   0.00012  -1.06684
    D6       -3.09391   0.00000   0.00004   0.00003   0.00006  -3.09385
    D7       -1.06835   0.00000  -0.00012   0.00008  -0.00003  -1.06838
    D8        3.11183   0.00000   0.00017   0.00000   0.00017   3.11200
    D9        1.08488  -0.00001   0.00013  -0.00003   0.00011   1.08499
   D10       -1.90498  -0.00002   0.00237   0.00090   0.00327  -1.90171
   D11        1.20192  -0.00002   0.00158   0.00112   0.00271   1.20463
   D12        0.21022   0.00000   0.00210   0.00103   0.00313   0.21334
   D13       -2.96607   0.00000   0.00131   0.00125   0.00256  -2.96350
   D14        2.23176   0.00000   0.00203   0.00103   0.00306   2.23482
   D15       -0.94452   0.00000   0.00124   0.00125   0.00249  -0.94203
   D16        3.10900   0.00002  -0.00041  -0.00007  -0.00047   3.10853
   D17       -0.03919  -0.00001  -0.00053  -0.00027  -0.00079  -0.03998
   D18       -0.00247   0.00002   0.00027  -0.00026   0.00002  -0.00245
   D19        3.13253  -0.00001   0.00015  -0.00045  -0.00031   3.13222
   D20       -3.11550  -0.00001   0.00007   0.00035   0.00041  -3.11509
   D21        0.03192  -0.00001  -0.00001   0.00004   0.00002   0.03194
   D22       -0.00050  -0.00001  -0.00053   0.00051  -0.00003  -0.00053
   D23       -3.13627  -0.00001  -0.00062   0.00020  -0.00042  -3.13669
   D24        0.00457  -0.00002   0.00010  -0.00009   0.00000   0.00457
   D25       -3.06273  -0.00004  -0.00102  -0.00063  -0.00165  -3.06438
   D26       -3.13095   0.00000   0.00021   0.00009   0.00030  -3.13065
   D27        0.08494  -0.00001  -0.00091  -0.00044  -0.00135   0.08359
   D28        0.00344  -0.00001   0.00063  -0.00060   0.00003   0.00348
   D29       -3.13313   0.00001  -0.00029  -0.00022  -0.00051  -3.13364
   D30        3.13919  -0.00001   0.00072  -0.00029   0.00043   3.13961
   D31        0.00261   0.00000  -0.00021   0.00009  -0.00012   0.00250
   D32       -0.00486   0.00002  -0.00045   0.00042  -0.00002  -0.00488
   D33        3.06308   0.00003   0.00049   0.00085   0.00136   3.06444
   D34        3.13158   0.00001   0.00050   0.00003   0.00053   3.13212
   D35       -0.08366   0.00001   0.00144   0.00047   0.00191  -0.08175
   D36        1.70971   0.00001  -0.00012  -0.00106  -0.00116   1.70855
   D37       -2.93813  -0.00005   0.00062  -0.00121  -0.00060  -2.93873
   D38        0.08360   0.00011  -0.00033  -0.00111  -0.00143   0.08217
   D39       -2.34573   0.00003   0.02230   0.01845   0.04077  -2.30496
   D40       -1.42295  -0.00006  -0.00033  -0.00141  -0.00175  -1.42469
   D41       -1.34333   0.00000  -0.00136  -0.00164  -0.00298  -1.34631
   D42        0.29203  -0.00007  -0.00062  -0.00179  -0.00243   0.28960
   D43       -2.96944   0.00009  -0.00157  -0.00170  -0.00325  -2.97269
   D44        0.88442   0.00002   0.02106   0.01787   0.03894   0.92337
   D45        1.80721  -0.00008  -0.00157  -0.00199  -0.00357   1.80363
   D46        1.09194   0.00000  -0.00027   0.00046   0.00019   1.09213
   D47       -3.07552   0.00000  -0.00029   0.00047   0.00017  -3.07534
   D48       -1.02367   0.00000  -0.00032   0.00045   0.00013  -1.02354
   D49       -1.01259   0.00000  -0.00046   0.00043  -0.00003  -1.01262
   D50        1.10314   0.00000  -0.00048   0.00043  -0.00004   1.10309
   D51       -3.12820   0.00000  -0.00051   0.00042  -0.00009  -3.12829
   D52       -3.10139   0.00000  -0.00038   0.00043   0.00005  -3.10134
   D53       -0.98566   0.00000  -0.00040   0.00043   0.00004  -0.98562
   D54        1.06619   0.00000  -0.00043   0.00042  -0.00001   1.06617
   D55       -1.05960   0.00000   0.00143   0.00115   0.00258  -1.05703
   D56        1.06177   0.00000   0.00145   0.00094   0.00239   1.06416
   D57       -3.13921   0.00000   0.00144   0.00110   0.00255  -3.13666
   D58        3.09619   0.00000   0.00130   0.00115   0.00244   3.09864
   D59       -1.06562   0.00000   0.00132   0.00093   0.00226  -1.06336
   D60        1.01659   0.00001   0.00131   0.00110   0.00241   1.01900
   D61        1.06548   0.00000   0.00145   0.00116   0.00261   1.06809
   D62       -3.09634   0.00000   0.00148   0.00095   0.00242  -3.09391
   D63       -1.01413   0.00000   0.00147   0.00111   0.00258  -1.01155
   D64       -0.95451  -0.00001  -0.00108  -0.00134  -0.00241  -0.95692
   D65        2.14520  -0.00001  -0.00161  -0.00169  -0.00329   2.14191
   D66       -3.09573   0.00001  -0.00114  -0.00107  -0.00221  -3.09794
   D67        0.00397   0.00000  -0.00166  -0.00143  -0.00309   0.00088
   D68        1.13443  -0.00001  -0.00135  -0.00139  -0.00274   1.13169
   D69       -2.04906  -0.00002  -0.00188  -0.00175  -0.00362  -2.05267
   D70       -3.00388   0.00000   0.00197   0.00134   0.00331  -3.00057
   D71        0.09625  -0.00001   0.00146   0.00099   0.00245   0.09870
   D72       -0.02506  -0.00001  -0.00022  -0.00114  -0.00135  -0.02641
   D73        2.28395   0.00004   0.00164   0.00194   0.00359   2.28754
   D74       -1.06090   0.00000  -0.00038  -0.00015  -0.00054  -1.06144
   D75        1.06937   0.00001  -0.00044  -0.00024  -0.00069   1.06869
   D76        3.09172   0.00000  -0.00034  -0.00026  -0.00061   3.09110
   D77       -3.14142   0.00000  -0.00043  -0.00019  -0.00061   3.14115
   D78       -1.01115   0.00000  -0.00048  -0.00028  -0.00075  -1.01190
   D79        1.01120  -0.00001  -0.00039  -0.00030  -0.00068   1.01052
   D80        1.04878   0.00000  -0.00031  -0.00006  -0.00036   1.04841
   D81       -3.10414   0.00001  -0.00036  -0.00014  -0.00050  -3.10464
   D82       -1.08180   0.00000  -0.00027  -0.00017  -0.00043  -1.08222
   D83        0.35002  -0.00001  -0.01039  -0.01126  -0.02164   0.32838
   D84       -2.81579  -0.00002  -0.00894  -0.01108  -0.02000  -2.83579
   D85       -1.77621  -0.00002  -0.01023  -0.01115  -0.02138  -1.79760
   D86        1.34116  -0.00003  -0.00878  -0.01097  -0.01974   1.32142
   D87        2.47905  -0.00001  -0.01038  -0.01115  -0.02153   2.45752
   D88       -0.68676  -0.00002  -0.00893  -0.01096  -0.01989  -0.70665
   D89        3.12266   0.00007   0.00135   0.00114   0.00250   3.12516
   D90        0.00707   0.00001   0.00154   0.00053   0.00207   0.00914
   D91        0.00211   0.00007   0.00008   0.00098   0.00107   0.00318
   D92       -3.11348   0.00001   0.00028   0.00036   0.00064  -3.11284
   D93       -3.12471  -0.00002  -0.00097  -0.00033  -0.00132  -3.12603
   D94        0.00440  -0.00002  -0.00086  -0.00057  -0.00143   0.00297
   D95       -0.00158  -0.00003   0.00013  -0.00020  -0.00007  -0.00165
   D96        3.12753  -0.00003   0.00025  -0.00043  -0.00018   3.12734
   D97       -0.00190  -0.00009  -0.00027  -0.00143  -0.00171  -0.00362
   D98       -3.11273  -0.00011  -0.00155  -0.00262  -0.00418  -3.11691
   D99        3.11595  -0.00004  -0.00045  -0.00087  -0.00132   3.11464
   D100       0.00513  -0.00005  -0.00173  -0.00206  -0.00379   0.00135
   D101       0.00045  -0.00003  -0.00031  -0.00069  -0.00100  -0.00055
   D102      -3.12711  -0.00001  -0.00066   0.00016  -0.00049  -3.12760
   D103      -3.12868  -0.00003  -0.00043  -0.00046  -0.00089  -3.12957
   D104       0.02694  -0.00001  -0.00077   0.00039  -0.00038   0.02657
   D105       0.00087   0.00007   0.00036   0.00129   0.00164   0.00251
   D106       3.11198   0.00008   0.00157   0.00242   0.00401   3.11599
   D107       3.12866   0.00006   0.00069   0.00044   0.00113   3.12979
   D108      -0.04341   0.00006   0.00191   0.00158   0.00350  -0.03991
   D109      -0.03156   0.00003   0.00204   0.00212   0.00411  -0.02744
   D110      -1.65245   0.00008   0.00024   0.00152   0.00177  -1.65068
   D111       1.69022   0.00002   0.00196   0.00152   0.00348   1.69370
   D112      -3.11675   0.00003  -0.00028   0.00017  -0.00004  -3.11679
   D113      -3.13687   0.00001   0.00056   0.00074   0.00125  -3.13562
   D114       1.52542   0.00007  -0.00123   0.00014  -0.00110   1.52432
   D115      -1.41509   0.00000   0.00048   0.00014   0.00061  -1.41448
   D116       0.06112   0.00002  -0.00176  -0.00121  -0.00291   0.05821
   D117      -1.06098  -0.00001  -0.00001  -0.00029  -0.00030  -1.06128
   D118       3.09437   0.00000  -0.00023  -0.00043  -0.00066   3.09372
   D119       1.06675  -0.00001  -0.00031  -0.00041  -0.00072   1.06603
   D120       1.05004   0.00000  -0.00004  -0.00025  -0.00029   1.04976
   D121      -1.07778   0.00000  -0.00025  -0.00039  -0.00065  -1.07843
   D122      -3.10540   0.00000  -0.00034  -0.00037  -0.00071  -3.10612
   D123       3.13856   0.00000   0.00008  -0.00021  -0.00013   3.13842
   D124       1.01073   0.00001  -0.00013  -0.00035  -0.00049   1.01023
   D125      -1.01689   0.00000  -0.00022  -0.00033  -0.00056  -1.01745
   D126       0.11558   0.00000   0.00228   0.00091   0.00319   0.11876
   D127      -3.02675   0.00002   0.00158   0.00029   0.00185  -3.02490
   D128       2.23847   0.00000   0.00253   0.00108   0.00360   2.24207
   D129      -0.90385   0.00002   0.00182   0.00045   0.00227  -0.90159
   D130      -2.00600   0.00002   0.00262   0.00110   0.00372  -2.00229
   D131       1.13486   0.00003   0.00191   0.00047   0.00238   1.13724
   D132      -3.13727   0.00000  -0.00019  -0.00072  -0.00092  -3.13819
   D133       0.01927  -0.00001   0.00015  -0.00051  -0.00036   0.01891
   D134       0.00495  -0.00001   0.00041  -0.00018   0.00022   0.00517
   D135      -3.12169  -0.00002   0.00075   0.00002   0.00078  -3.12091
   D136       3.13726   0.00000   0.00055   0.00038   0.00094   3.13820
   D137       0.00123  -0.00001  -0.00008  -0.00016  -0.00024   0.00099
   D138      -0.00491   0.00001   0.00000  -0.00011  -0.00011  -0.00501
   D139      -3.14094   0.00000  -0.00063  -0.00065  -0.00128   3.14097
   D140      -0.00322   0.00001  -0.00068   0.00041  -0.00026  -0.00348
   D141       3.08318  -0.00007  -0.00218  -0.00115  -0.00329   3.07989
   D142       3.12471   0.00001  -0.00099   0.00023  -0.00077   3.12394
   D143      -0.07208  -0.00006  -0.00249  -0.00134  -0.00380  -0.07588
   D144       0.00312  -0.00001  -0.00043   0.00038  -0.00005   0.00306
   D145      -3.13272  -0.00001   0.00008  -0.00045  -0.00036  -3.13308
   D146       3.13916   0.00001   0.00020   0.00092   0.00112   3.14028
   D147       0.00332   0.00001   0.00071   0.00009   0.00081   0.00413
   D148       0.00002   0.00000   0.00067  -0.00048   0.00019   0.00021
   D149      -3.08546   0.00006   0.00225   0.00111   0.00339  -3.08207
   D150       3.13594   0.00000   0.00017   0.00033   0.00049   3.13644
   D151       0.05047   0.00006   0.00174   0.00193   0.00369   0.05416
   D152      -1.40099   0.00001   0.00145   0.00037   0.00188  -1.39911
   D153       0.46392   0.00010   0.00358   0.00274   0.00631   0.47022
   D154       1.77928   0.00002   0.00182   0.00072   0.00247   1.78175
   D155       3.09620   0.00004  -0.00081  -0.00085  -0.00170   3.09450
   D156       1.67464  -0.00006  -0.00037  -0.00150  -0.00180   1.67283
   D157      -2.74364   0.00003   0.00175   0.00087   0.00262  -2.74102
   D158      -1.42827  -0.00006   0.00000  -0.00115  -0.00122  -1.42949
   D159      -0.11136  -0.00003  -0.00264  -0.00272  -0.00538  -0.11674
   D160       1.83937   0.00015  -0.00116   0.00202   0.00079   1.84016
   D161      -0.02798   0.00007  -0.00318  -0.00031  -0.00349  -0.03147
   D162      -1.34750   0.00016  -0.00132   0.00189   0.00064  -1.34686
   D163      -2.66660   0.00014   0.00122   0.00336   0.00461  -2.66199
   D164      -0.46452   0.00000  -0.00356  -0.00220  -0.00583  -0.47036
   D165      -2.33188  -0.00008  -0.00558  -0.00452  -0.01011  -2.34199
   D166       2.63179   0.00000  -0.00372  -0.00233  -0.00599   2.62580
   D167       1.31269  -0.00001  -0.00119  -0.00085  -0.00202   1.31068
   D168       0.89814  -0.00003   0.00009  -0.00050  -0.00042   0.89772
   D169      -2.26212   0.00003  -0.00151   0.00076  -0.00076  -2.26288
   D170       0.02985   0.00009  -0.00250   0.00199  -0.00052   0.02933
   D171      -3.11622   0.00001  -0.00273  -0.00079  -0.00354  -3.11976
   D172      -3.09409   0.00003  -0.00098   0.00079  -0.00019  -3.09429
   D173       0.04302  -0.00005  -0.00121  -0.00199  -0.00321   0.03981
   D174      -1.11053  -0.00003  -0.00623  -0.00682  -0.01305  -1.12358
   D175       0.93045  -0.00002  -0.00627  -0.00673  -0.01300   0.91744
   D176       3.05814  -0.00005  -0.00602  -0.00693  -0.01295   3.04519
   D177       2.01343   0.00003  -0.00775  -0.00562  -0.01337   2.00006
   D178      -2.22878   0.00003  -0.00779  -0.00554  -0.01333  -2.24211
   D179      -0.10108   0.00000  -0.00754  -0.00574  -0.01327  -0.11436
   D180       0.69962  -0.00004  -0.02213  -0.02137  -0.04351   0.65611
   D181       2.94245  -0.00001  -0.00023  -0.00226  -0.00248   2.93996
   D182       1.29440   0.00005  -0.00041  -0.00171  -0.00210   1.29230
   D183      -1.73490  -0.00011   0.00044  -0.00184  -0.00139  -1.73628
   D184      -0.23655   0.00006   0.00091  -0.00113  -0.00021  -0.23676
   D185      -1.75140  -0.00001  -0.00095  -0.00373  -0.00469  -1.75610
   D186       0.27938   0.00001  -0.00082  -0.00310  -0.00393   0.27545
   D187       2.34760   0.00002  -0.00135  -0.00287  -0.00423   2.34337
   D188       1.39466   0.00007  -0.00071  -0.00095  -0.00167   1.39299
   D189      -2.85774   0.00009  -0.00058  -0.00032  -0.00091  -2.85865
   D190      -0.78952   0.00010  -0.00111  -0.00009  -0.00121  -0.79073
   D191       0.79222  -0.00003   0.00105  -0.00173  -0.00069   0.79152
   D192      -2.39069  -0.00002   0.00019  -0.00015   0.00002  -2.39066
   D193      -1.27113   0.00001   0.00030  -0.00188  -0.00159  -1.27272
   D194       1.82916   0.00001  -0.00057  -0.00030  -0.00088   1.82828
   D195       2.96367  -0.00004   0.00190  -0.00240  -0.00051   2.96316
   D196      -0.21923  -0.00004   0.00103  -0.00082   0.00021  -0.21903
   D197       1.24489  -0.00007   0.00277   0.00316   0.00591   1.25080
   D198      -1.85270  -0.00008   0.00371   0.00149   0.00517  -1.84753
   D199       0.00095  -0.00005   0.00293  -0.00208   0.00084   0.00180
   D200      -2.96294  -0.00006   0.00055  -0.00235  -0.00181  -2.96475
   D201       3.10040  -0.00004   0.00204  -0.00047   0.00157   3.10197
   D202       0.13651  -0.00005  -0.00034  -0.00074  -0.00108   0.13543
   D203       1.97196   0.00005  -0.00344  -0.00194  -0.00531   1.96665
   D204      -2.72025   0.00001  -0.00229  -0.00153  -0.00379  -2.72404
   D205       0.27668  -0.00001  -0.00305  -0.00122  -0.00425   0.27243
   D206      -1.22654   0.00005  -0.00113   0.00003  -0.00113  -1.22767
   D207      -2.30811   0.00003   0.00395   0.00263   0.00658  -2.30153
   D208      -0.21845   0.00001   0.00370   0.00258   0.00628  -0.21218
   D209       1.86034   0.00003   0.00344   0.00282   0.00627   1.86661
   D210       1.00946   0.00001   0.00157   0.00234   0.00392   1.01338
   D211       3.09911   0.00000   0.00132   0.00229   0.00361   3.10273
   D212      -1.10528   0.00001   0.00107   0.00254   0.00360  -1.10167
         Item               Value     Threshold  Converged?
 Maximum Force            0.000248     0.000450     YES
 RMS     Force            0.000047     0.000300     YES
 Maximum Displacement     0.075957     0.001800     NO 
 RMS     Displacement     0.011066     0.001200     NO 
 Predicted change in Energy=-8.030343D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.624268    3.199081   -2.326184
      2          6           0        4.061217    1.878691   -2.916622
      3          6           0        2.664178    1.566449   -2.456877
      4          6           0        2.160472    0.600978   -1.596775
      5          7           0        1.545475    2.317886   -2.850127
      6          6           0        0.430359    1.798861   -2.234294
      7          7           0        0.771033    0.757043   -1.462748
      8          6           0        5.427619    0.749478    0.679890
      9          6           0        5.907349   -0.410782    1.578702
     10          6           0        5.267010   -1.772701    1.204883
     11          6           0        3.755167   -1.715833    1.345289
     12          8           0        3.179964   -1.366069    2.410196
     13          8           0        3.058896   -2.020648    0.219181
     14          6           0        0.169592    4.850723    3.011221
     15          6           0       -0.392735    3.700888    3.876043
     16          6           0       -0.702424    2.459299    3.080970
     17          6           0       -0.290333    2.020184    1.831957
     18          7           0       -1.535956    1.435431    3.561438
     19          6           0       -1.609994    0.433411    2.624150
     20          7           0       -0.862586    0.767281    1.563280
     21          6           0       -4.338905    4.167415   -0.964635
     22          6           0       -4.776640    2.960820   -1.823389
     23          6           0       -3.841852    1.793725   -1.662333
     24          6           0       -2.772668    1.600635   -0.804757
     25          7           0       -3.912269    0.611759   -2.419822
     26          6           0       -2.908100   -0.236477   -2.015316
     27          7           0       -2.204634    0.342639   -1.037149
     28          1           0        5.647746    3.368217   -2.681049
     29          1           0        4.643909    3.156924   -1.231480
     30          1           0        4.020923    4.067271   -2.623767
     31          1           0        4.708548    1.046312   -2.620492
     32          1           0        4.096656    1.924846   -4.015183
     33          1           0        2.695125   -0.181569   -1.082233
     34          1           0        1.559522    3.105915   -3.484776
     35          1           0       -0.565621    2.186765   -2.370180
     36          1           0        4.347101    0.910213    0.785709
     37          1           0        5.645122    0.542460   -0.377516
     38          1           0        5.934933    1.684383    0.951684
     39          1           0        6.999340   -0.507679    1.506854
     40          1           0        5.667353   -0.187291    2.625665
     41          1           0        5.521958   -2.059829    0.179372
     42          1           0        5.647114   -2.547745    1.884172
     43          1           0        1.109466    4.558823    2.526652
     44          1           0        0.376791    5.726966    3.635533
     45          1           0       -0.543771    5.147278    2.232473
     46          1           0        0.332996    3.458422    4.666478
     47          1           0       -1.304721    4.044293    4.386668
     48          1           0        0.378464    2.495606    1.133756
     49          1           0       -2.000048    1.429923    4.461130
     50          1           0       -2.186368   -0.476285    2.710091
     51          1           0       -4.331667    3.912438    0.101962
     52          1           0       -3.336293    4.512261   -1.245742
     53          1           0       -5.033784    5.002920   -1.102969
     54          1           0       -4.821210    3.261637   -2.880808
     55          1           0       -5.797831    2.664827   -1.540652
     56          1           0       -2.389868    2.259059   -0.045294
     57          1           0       -4.588468    0.416694   -3.147545
     58          1           0       -2.706565   -1.214334   -2.419356
     59          8           0        0.767578   -1.416013    0.773525
     60          1           0        0.955435   -1.129083    1.693726
     61          1           0        1.973120   -1.808731    0.382304
     62          6           0       -3.302389   -3.150435    1.106693
     63          8           0       -2.808200   -2.204336    1.776145
     64          7           0       -2.515172   -4.044059    0.415622
     65          6           0       -1.056083   -3.987347    0.433483
     66          6           0       -0.450034   -3.335251   -0.815721
     67          8           0       -0.929538   -2.247888   -1.286867
     68          7           0        0.632157   -3.946420   -1.344913
     69          1           0       -0.746244   -3.347800    1.268279
     70          1           0       -0.647013   -4.992909    0.591754
     71          1           0       -2.965724   -4.774492   -0.122042
     72          1           0        0.975417   -4.788513   -0.894372
     73          6           0        1.474137   -3.359671   -2.403272
     74          1           0        1.643792   -4.093454   -3.198669
     75          1           0        0.955753   -2.491112   -2.813695
     76          1           0        2.430731   -3.040529   -1.974499
     77          6           0       -4.802741   -3.385509    1.035329
     78          1           0       -5.171896   -3.644289    2.034591
     79          1           0       -5.298188   -2.456248    0.735444
     80          1           0       -5.085003   -4.183679    0.340496
     81         29           0       -0.569027   -0.385171   -0.131364
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0942697      0.0736555      0.0625169
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5144.4793959437 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33912 LenP2D=  122969.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001683    0.000745   -0.001199 Ang=  -0.25 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47922204     A.U. after   16 cycles
            NFock= 16  Conv=0.34D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33912 LenP2D=  122969.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000009602    0.000045298    0.000001776
      3        6           0.000031312   -0.000049908   -0.000054194
      4        6          -0.000041589    0.000032034    0.000033813
      5        7          -0.000007281    0.000041390    0.000028617
      6        6          -0.000012582   -0.000030761    0.000011766
      7        7           0.000032834    0.000313843   -0.000106786
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000006627    0.000004130    0.000025694
     10        6          -0.000043033    0.000047164   -0.000068347
     11        6           0.000113387   -0.000056359    0.000144186
     12        8          -0.000034308    0.000032544   -0.000112452
     13        8          -0.000024089   -0.000038503    0.000028597
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000027167   -0.000022817   -0.000066979
     16        6           0.000052746    0.000027510    0.000060489
     17        6           0.000087746   -0.000050998   -0.000044134
     18        7          -0.000065312   -0.000045567    0.000001758
     19        6           0.000099748   -0.000073483   -0.000006771
     20        7          -0.000044219    0.000224831    0.000136407
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000009918    0.000005723    0.000027023
     23        6           0.000073418   -0.000003978    0.000055762
     24        6          -0.000000365    0.000064090   -0.000194419
     25        7          -0.000090568   -0.000003553   -0.000055701
     26        6          -0.000036062    0.000055988   -0.000152744
     27        7           0.000039788   -0.000380918    0.000489967
     28        1          -0.000008120    0.000017441   -0.000016035
     29        1           0.000001897    0.000010069   -0.000022440
     30        1           0.000000681    0.000019042   -0.000006407
     31        1          -0.000002604    0.000014613   -0.000000814
     32        1           0.000001570   -0.000020400    0.000005722
     33        1          -0.000006847    0.000030231    0.000011311
     34        1           0.000004519    0.000001931   -0.000000594
     35        1           0.000000162    0.000001018   -0.000011508
     36        1          -0.000001413   -0.000009493   -0.000006367
     37        1           0.000008648    0.000009451    0.000014741
     38        1          -0.000004846   -0.000021133    0.000004522
     39        1          -0.000004796   -0.000015262    0.000014627
     40        1          -0.000013190    0.000004635   -0.000003345
     41        1          -0.000012510   -0.000007490   -0.000001110
     42        1           0.000006976   -0.000014663   -0.000007442
     43        1           0.000017212    0.000005105    0.000005036
     44        1           0.000011217    0.000009072    0.000001477
     45        1           0.000005641   -0.000002452   -0.000000569
     46        1           0.000025858    0.000009070    0.000034559
     47        1           0.000013165   -0.000029017   -0.000006199
     48        1          -0.000029242    0.000003955    0.000014067
     49        1          -0.000015135    0.000026614    0.000006579
     50        1          -0.000055731    0.000013474    0.000047758
     51        1           0.000003973    0.000002416    0.000002766
     52        1           0.000002402   -0.000006842    0.000005192
     53        1           0.000001515   -0.000009068   -0.000001093
     54        1           0.000000763    0.000006416    0.000009084
     55        1           0.000016091   -0.000006184   -0.000002281
     56        1          -0.000012046   -0.000018094   -0.000020302
     57        1           0.000006115   -0.000005464    0.000001237
     58        1          -0.000004433    0.000023855    0.000033587
     59        8          -0.000772706   -0.000094453    0.000158618
     60        1           0.000465216    0.000062645    0.000042674
     61        1           0.000103814   -0.000029447   -0.000113376
     62        6          -0.000011782    0.000383918   -0.000106914
     63        8          -0.000177463   -0.000148759    0.000138499
     64        7           0.000198605   -0.000318892   -0.000144790
     65        6          -0.000308152    0.000090771    0.000418168
     66        6           0.000115448    0.000178020   -0.000058146
     67        8          -0.000034816   -0.000136495   -0.000269911
     68        7           0.000058482   -0.000037236   -0.000095884
     69        1           0.000198641    0.000115469   -0.000109794
     70        1           0.000073795    0.000019188   -0.000056671
     71        1          -0.000015092    0.000061055    0.000069168
     72        1          -0.000079868   -0.000052281    0.000062105
     73        6           0.000075793   -0.000002604    0.000127892
     74        1          -0.000018676    0.000011393   -0.000021474
     75        1          -0.000011246   -0.000013607   -0.000005520
     76        1          -0.000014546    0.000022604   -0.000066152
     77        6           0.000018187    0.000092644    0.000070724
     78        1          -0.000029996   -0.000017160   -0.000027289
     79        1          -0.000000151   -0.000022394   -0.000035755
     80        1          -0.000014345   -0.000025344   -0.000031648
     81       29           0.000164538   -0.000298298   -0.000225810
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000772706 RMS     0.000107768

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000319102 RMS     0.000052546
 Search for a local minimum.
 Step number  34 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   30   31   32   33   34
 DE= -2.19D-05 DEPred=-8.03D-06 R= 2.73D+00
 TightC=F SS=  1.41D+00  RLast= 1.08D-01 DXNew= 3.4241D+00 3.2395D-01
 Trust test= 2.73D+00 RLast= 1.08D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00038   0.00114   0.00229   0.00230   0.00230
     Eigenvalues ---    0.00230   0.00253   0.00254   0.00303   0.00395
     Eigenvalues ---    0.00480   0.00607   0.00651   0.00748   0.00835
     Eigenvalues ---    0.00883   0.00970   0.01238   0.01306   0.01352
     Eigenvalues ---    0.01418   0.01442   0.01504   0.01582   0.01738
     Eigenvalues ---    0.01800   0.01829   0.01834   0.01859   0.01934
     Eigenvalues ---    0.01959   0.02017   0.02047   0.02127   0.02188
     Eigenvalues ---    0.02242   0.02266   0.02303   0.02365   0.02385
     Eigenvalues ---    0.02588   0.02688   0.02853   0.02859   0.03029
     Eigenvalues ---    0.03424   0.03522   0.03880   0.03991   0.04011
     Eigenvalues ---    0.04160   0.04355   0.04591   0.04680   0.04813
     Eigenvalues ---    0.05198   0.05270   0.05380   0.05381   0.05384
     Eigenvalues ---    0.05392   0.05413   0.05417   0.05470   0.05511
     Eigenvalues ---    0.05523   0.05529   0.05530   0.05714   0.05935
     Eigenvalues ---    0.06486   0.06850   0.07098   0.07456   0.07481
     Eigenvalues ---    0.07648   0.07683   0.08196   0.08317   0.08461
     Eigenvalues ---    0.08933   0.09123   0.09249   0.09452   0.09529
     Eigenvalues ---    0.10580   0.10868   0.11806   0.12042   0.12472
     Eigenvalues ---    0.12542   0.12810   0.12852   0.12964   0.13199
     Eigenvalues ---    0.13342   0.13577   0.14485   0.15210   0.15861
     Eigenvalues ---    0.15898   0.15955   0.15986   0.15991   0.15993
     Eigenvalues ---    0.15996   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16002   0.16003   0.16004   0.16007   0.16009
     Eigenvalues ---    0.16015   0.16020   0.16032   0.16042   0.16043
     Eigenvalues ---    0.16164   0.16216   0.16232   0.16690   0.17230
     Eigenvalues ---    0.17742   0.18115   0.18753   0.20017   0.21264
     Eigenvalues ---    0.21478   0.21828   0.22175   0.22353   0.22663
     Eigenvalues ---    0.22814   0.22884   0.23009   0.23495   0.23672
     Eigenvalues ---    0.23892   0.24265   0.24682   0.24816   0.25071
     Eigenvalues ---    0.25555   0.25879   0.26409   0.27043   0.27516
     Eigenvalues ---    0.28029   0.28093   0.28194   0.28206   0.29768
     Eigenvalues ---    0.30056   0.30474   0.31060   0.31494   0.31592
     Eigenvalues ---    0.31752   0.33608   0.33658   0.33658   0.33664
     Eigenvalues ---    0.33671   0.33816   0.33838   0.33863   0.33898
     Eigenvalues ---    0.33913   0.33969   0.33981   0.33999   0.34032
     Eigenvalues ---    0.34048   0.34064   0.34086   0.34100   0.34128
     Eigenvalues ---    0.34168   0.34170   0.34178   0.34192   0.34220
     Eigenvalues ---    0.34230   0.34248   0.34262   0.34306   0.34651
     Eigenvalues ---    0.34935   0.35482   0.36061   0.36303   0.36328
     Eigenvalues ---    0.36367   0.36389   0.36447   0.36842   0.39263
     Eigenvalues ---    0.39576   0.40267   0.42375   0.42519   0.42804
     Eigenvalues ---    0.45148   0.45186   0.45383   0.45528   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45774   0.48473   0.48577
     Eigenvalues ---    0.49176   0.49493   0.51337   0.53434   0.54911
     Eigenvalues ---    0.54945   0.55019   0.55551   0.72229   0.79254
     Eigenvalues ---    0.803281000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32   31   30
 RFO step:  Lambda=-3.16500109D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.07535   -0.63215   -0.88800    0.23954    0.20526
 Iteration  1 RMS(Cart)=  0.01510294 RMS(Int)=  0.00018259
 Iteration  2 RMS(Cart)=  0.00038698 RMS(Int)=  0.00000887
 Iteration  3 RMS(Cart)=  0.00000029 RMS(Int)=  0.00000887
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00001   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00009   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166  -0.00004   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299  -0.00001   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184  -0.00005   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00002   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00003   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00001   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00001   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00003   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913  -0.00003   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00001   0.00000   0.00000   0.00000  -0.89220
    R1        2.93308   0.00004  -0.00012   0.00018   0.00006   2.93314
    R2        2.07185   0.00001   0.00001   0.00001   0.00003   2.07188
    R3        2.07056  -0.00002   0.00002  -0.00003  -0.00001   2.07054
    R4        2.07555  -0.00001   0.00003  -0.00005  -0.00003   2.07552
    R5        2.84124   0.00000   0.00003   0.00003   0.00005   2.84130
    R6        2.06973   0.00001   0.00001  -0.00002  -0.00001   2.06972
    R7        2.07889   0.00000  -0.00002   0.00001  -0.00001   2.07888
    R8        2.62232   0.00005   0.00004   0.00001   0.00005   2.62237
    R9        2.65289  -0.00003  -0.00007  -0.00001  -0.00008   2.65281
   R10        2.65428   0.00005  -0.00017   0.00005  -0.00012   2.65416
   R11        2.03792   0.00003  -0.00009  -0.00003  -0.00012   2.03780
   R12        2.59940  -0.00003  -0.00002  -0.00010  -0.00012   2.59928
   R13        1.91224   0.00000   0.00002   0.00001   0.00002   1.91226
   R14        2.53303   0.00000  -0.00006   0.00002  -0.00004   2.53299
   R15        2.03609   0.00000   0.00006  -0.00001   0.00005   2.03614
   R16        4.17154  -0.00011  -0.00580  -0.00330  -0.00910   4.16244
   R17        2.91790  -0.00002  -0.00002   0.00003   0.00001   2.91791
   R18        2.07401   0.00000  -0.00002  -0.00002  -0.00004   2.07397
   R19        2.07721  -0.00001  -0.00004  -0.00001  -0.00005   2.07717
   R20        2.07465   0.00002   0.00000   0.00002   0.00002   2.07466
   R21        2.93035  -0.00001   0.00022   0.00011   0.00032   2.93068
   R22        2.07612   0.00000  -0.00001   0.00000  -0.00001   2.07611
   R23        2.07326  -0.00001   0.00003  -0.00001   0.00002   2.07328
   R24        2.87127   0.00006  -0.00024   0.00000  -0.00024   2.87103
   R25        2.06933   0.00000  -0.00002  -0.00002  -0.00005   2.06928
   R26        2.07578  -0.00002  -0.00005  -0.00006  -0.00011   2.07567
   R27        2.38077  -0.00012  -0.00019  -0.00011  -0.00031   2.38046
   R28        2.56740  -0.00004   0.00046   0.00000   0.00046   2.56787
   R29        2.11314  -0.00001  -0.00205  -0.00082  -0.00287   2.11027
   R30        2.91915  -0.00001  -0.00016  -0.00017  -0.00033   2.91882
   R31        2.07300  -0.00001  -0.00002  -0.00001  -0.00004   2.07296
   R32        2.07052  -0.00001  -0.00003  -0.00004  -0.00006   2.07046
   R33        2.07292   0.00001   0.00010   0.00004   0.00014   2.07306
   R34        2.84690   0.00000  -0.00007  -0.00008  -0.00016   2.84675
   R35        2.07893   0.00001   0.00006   0.00006   0.00012   2.07904
   R36        2.07903   0.00002   0.00004   0.00007   0.00011   2.07914
   R37        2.62030   0.00000  -0.00010   0.00002  -0.00010   2.62021
   R38        2.65500  -0.00006   0.00003  -0.00003   0.00000   2.65500
   R39        2.65197   0.00002   0.00002   0.00009   0.00011   2.65208
   R40        2.03600   0.00001  -0.00003   0.00002  -0.00001   2.03599
   R41        2.59659   0.00003   0.00029  -0.00001   0.00028   2.59688
   R42        1.91307   0.00000  -0.00001   0.00001   0.00000   1.91307
   R43        2.53218   0.00006  -0.00034   0.00005  -0.00029   2.53189
   R44        2.04155  -0.00002   0.00009   0.00001   0.00010   2.04166
   R45        3.91230   0.00011   0.00060   0.00069   0.00128   3.91358
   R46        2.91835  -0.00001   0.00007  -0.00002   0.00006   2.91841
   R47        2.07242   0.00000   0.00003   0.00000   0.00002   2.07244
   R48        2.07282   0.00000   0.00000  -0.00001  -0.00002   2.07281
   R49        2.07014   0.00001   0.00000   0.00002   0.00002   2.07016
   R50        2.84206  -0.00002   0.00002  -0.00011  -0.00009   2.84197
   R51        2.07923  -0.00001  -0.00006   0.00000  -0.00006   2.07916
   R52        2.07903   0.00001   0.00002   0.00001   0.00003   2.07906
   R53        2.61567  -0.00002  -0.00001  -0.00008  -0.00009   2.61558
   R54        2.65625   0.00002  -0.00004   0.00001  -0.00003   2.65622
   R55        2.64509  -0.00010  -0.00007  -0.00010  -0.00018   2.64492
   R56        2.03253   0.00000  -0.00001  -0.00005  -0.00006   2.03247
   R57        2.59896  -0.00002   0.00006  -0.00002   0.00004   2.59901
   R58        1.91309   0.00000   0.00000   0.00001   0.00001   1.91310
   R59        2.52620   0.00007   0.00008   0.00004   0.00012   2.52632
   R60        2.03536   0.00001   0.00000   0.00002   0.00002   2.03538
   R61        3.79141   0.00002  -0.00032  -0.00015  -0.00048   3.79094
   R62        1.85577  -0.00010  -0.00027  -0.00006  -0.00033   1.85544
   R63        2.50744  -0.00007   0.00334   0.00075   0.00409   2.51153
   R64        3.61919   0.00012  -0.00074  -0.00048  -0.00122   3.61798
   R65        2.38097   0.00032  -0.00050   0.00020  -0.00029   2.38068
   R66        2.60196  -0.00015   0.00072  -0.00019   0.00053   2.60249
   R67        2.87301  -0.00002   0.00041  -0.00019   0.00022   2.87323
   R68        6.53579   0.00003   0.02111   0.02158   0.04269   6.57848
   R69        2.75957   0.00004  -0.00083   0.00003  -0.00079   2.75877
   R70        1.91377  -0.00001  -0.00004   0.00002  -0.00002   1.91375
   R71        2.89877   0.00019   0.00055   0.00017   0.00072   2.89948
   R72        2.07173  -0.00022   0.00024  -0.00033  -0.00009   2.07164
   R73        2.07315  -0.00001   0.00007   0.00003   0.00011   2.07325
   R74        2.41579   0.00018  -0.00044   0.00010  -0.00035   2.41545
   R75        2.55268  -0.00004   0.00020   0.00002   0.00023   2.55290
   R76        4.19794   0.00016   0.00873   0.00282   0.01154   4.20949
   R77        1.91780   0.00000  -0.00005   0.00001  -0.00004   1.91777
   R78        2.78587  -0.00005   0.00009  -0.00017  -0.00008   2.78579
   R79        2.06998   0.00002   0.00004   0.00004   0.00008   2.07006
   R80        2.06280   0.00001   0.00001   0.00000   0.00001   2.06281
   R81        2.07076  -0.00001  -0.00015   0.00003  -0.00012   2.07064
   R82        2.07162  -0.00004   0.00010   0.00004   0.00014   2.07175
   R83        2.06916   0.00003  -0.00010  -0.00005  -0.00015   2.06901
   R84        2.06969   0.00000  -0.00001   0.00002   0.00001   2.06971
    A1        1.92490  -0.00003   0.00003  -0.00010  -0.00007   1.92483
    A2        1.93247  -0.00001   0.00004  -0.00003   0.00001   1.93248
    A3        1.94992  -0.00001   0.00008  -0.00007   0.00001   1.94992
    A4        1.88870   0.00002  -0.00004   0.00004   0.00000   1.88870
    A5        1.87881   0.00002  -0.00006   0.00011   0.00005   1.87886
    A6        1.88700   0.00001  -0.00006   0.00006   0.00001   1.88700
    A7        1.97950   0.00003  -0.00004   0.00009   0.00003   1.97952
    A8        1.90632   0.00001   0.00007  -0.00008  -0.00001   1.90631
    A9        1.90975  -0.00003   0.00013  -0.00006   0.00008   1.90983
   A10        1.88459  -0.00001  -0.00016   0.00005  -0.00010   1.88449
   A11        1.92197  -0.00001   0.00004  -0.00004   0.00001   1.92197
   A12        1.85755   0.00001  -0.00005   0.00004  -0.00001   1.85754
   A13        2.30675   0.00002  -0.00037   0.00009  -0.00027   2.30648
   A14        2.14555  -0.00002   0.00025  -0.00005   0.00020   2.14575
   A15        1.83048   0.00001   0.00010  -0.00006   0.00004   1.83053
   A16        1.91868  -0.00004  -0.00020   0.00000  -0.00020   1.91848
   A17        2.24035   0.00003  -0.00004  -0.00004  -0.00008   2.24027
   A18        2.12413   0.00001   0.00024   0.00004   0.00028   2.12441
   A19        1.89508   0.00003   0.00000   0.00010   0.00010   1.89518
   A20        2.19133  -0.00001   0.00003  -0.00005  -0.00001   2.19131
   A21        2.19677  -0.00002  -0.00003  -0.00005  -0.00008   2.19668
   A22        1.92296   0.00000  -0.00014  -0.00004  -0.00018   1.92278
   A23        2.16164  -0.00001   0.00016   0.00007   0.00024   2.16188
   A24        2.19857   0.00001  -0.00002  -0.00003  -0.00005   2.19853
   A25        1.85756   0.00001   0.00024   0.00000   0.00024   1.85780
   A26        2.21500   0.00002  -0.00240  -0.00068  -0.00308   2.21193
   A27        2.20810  -0.00003   0.00233   0.00064   0.00296   2.21106
   A28        1.93885   0.00002   0.00012   0.00005   0.00017   1.93902
   A29        1.93581  -0.00002   0.00004  -0.00008  -0.00004   1.93577
   A30        1.93073   0.00001  -0.00023   0.00003  -0.00020   1.93053
   A31        1.89140   0.00000   0.00006   0.00002   0.00008   1.89147
   A32        1.88215  -0.00001  -0.00001  -0.00006  -0.00008   1.88208
   A33        1.88294   0.00001   0.00002   0.00005   0.00007   1.88301
   A34        1.97287  -0.00008   0.00033  -0.00018   0.00016   1.97303
   A35        1.91454   0.00001  -0.00006   0.00005  -0.00001   1.91454
   A36        1.91182   0.00003  -0.00003   0.00007   0.00003   1.91185
   A37        1.89359   0.00004  -0.00021   0.00005  -0.00017   1.89342
   A38        1.89508   0.00002  -0.00003   0.00005   0.00001   1.89509
   A39        1.87319  -0.00002  -0.00001  -0.00003  -0.00004   1.87315
   A40        1.93450  -0.00004  -0.00046  -0.00039  -0.00086   1.93364
   A41        1.93897   0.00000  -0.00001  -0.00023  -0.00024   1.93873
   A42        1.90468   0.00001  -0.00027   0.00016  -0.00011   1.90458
   A43        1.90500   0.00003   0.00017   0.00004   0.00021   1.90521
   A44        1.88975   0.00000   0.00032   0.00023   0.00056   1.89031
   A45        1.88974   0.00000   0.00027   0.00021   0.00048   1.89023
   A46        2.14455   0.00003   0.00012   0.00020   0.00032   2.14487
   A47        2.00969  -0.00004  -0.00019  -0.00018  -0.00037   2.00932
   A48        2.12812   0.00000   0.00001  -0.00001   0.00000   2.12812
   A49        1.91154   0.00003   0.00033  -0.00012   0.00021   1.91174
   A50        1.94027  -0.00001  -0.00021  -0.00006  -0.00028   1.93999
   A51        1.92316  -0.00001  -0.00003  -0.00011  -0.00014   1.92302
   A52        1.94116   0.00000   0.00040   0.00007   0.00047   1.94162
   A53        1.87808   0.00001   0.00021   0.00014   0.00035   1.87844
   A54        1.89181   0.00000   0.00000   0.00008   0.00008   1.89189
   A55        1.88735   0.00000  -0.00038  -0.00011  -0.00049   1.88685
   A56        1.97449   0.00000  -0.00014   0.00000  -0.00015   1.97434
   A57        1.90304   0.00002  -0.00012   0.00013   0.00001   1.90305
   A58        1.90632  -0.00001   0.00019  -0.00015   0.00005   1.90637
   A59        1.91045   0.00000   0.00010   0.00001   0.00012   1.91056
   A60        1.90900   0.00001   0.00004   0.00004   0.00009   1.90908
   A61        1.85684  -0.00001  -0.00008  -0.00003  -0.00011   1.85673
   A62        2.31215  -0.00004  -0.00032   0.00003  -0.00031   2.31184
   A63        2.14370   0.00005   0.00034  -0.00002   0.00034   2.14403
   A64        1.82718   0.00000   0.00000   0.00001   0.00002   1.82719
   A65        1.91134   0.00004   0.00003   0.00006   0.00009   1.91143
   A66        2.25039  -0.00003   0.00005  -0.00011  -0.00006   2.25033
   A67        2.12118  -0.00001  -0.00009   0.00005  -0.00005   2.12113
   A68        1.90723   0.00001  -0.00011  -0.00004  -0.00015   1.90708
   A69        2.18935   0.00001   0.00009   0.00016   0.00026   2.18961
   A70        2.18652  -0.00002   0.00002  -0.00012  -0.00010   2.18642
   A71        1.90530   0.00001   0.00002   0.00012   0.00014   1.90543
   A72        2.20004  -0.00003  -0.00054  -0.00004  -0.00058   2.19946
   A73        2.17775   0.00003   0.00053  -0.00008   0.00045   2.17820
   A74        1.87373  -0.00006   0.00006  -0.00015  -0.00009   1.87364
   A75        2.20915  -0.00011  -0.00227  -0.00100  -0.00331   2.20583
   A76        2.19993   0.00017   0.00232   0.00121   0.00355   2.20348
   A77        1.94017  -0.00001  -0.00004   0.00000  -0.00004   1.94013
   A78        1.94143   0.00001   0.00004   0.00005   0.00009   1.94152
   A79        1.92397   0.00000   0.00001  -0.00002  -0.00001   1.92396
   A80        1.89263   0.00000   0.00001   0.00001   0.00002   1.89265
   A81        1.88003   0.00000  -0.00017   0.00001  -0.00016   1.87987
   A82        1.88353  -0.00001   0.00015  -0.00004   0.00010   1.88363
   A83        1.95043  -0.00004  -0.00006  -0.00032  -0.00038   1.95006
   A84        1.90952   0.00001   0.00035   0.00002   0.00037   1.90989
   A85        1.90752   0.00001  -0.00041   0.00016  -0.00025   1.90727
   A86        1.91799   0.00001   0.00016   0.00010   0.00026   1.91825
   A87        1.91838   0.00002  -0.00009   0.00004  -0.00005   1.91833
   A88        1.85765  -0.00001   0.00005   0.00002   0.00007   1.85772
   A89        2.28461  -0.00005  -0.00020  -0.00031  -0.00051   2.28410
   A90        2.16964   0.00006   0.00020   0.00030   0.00050   2.17015
   A91        1.82893   0.00000  -0.00001   0.00001   0.00000   1.82893
   A92        1.91345   0.00003   0.00004   0.00003   0.00008   1.91352
   A93        2.24849  -0.00002  -0.00020  -0.00008  -0.00028   2.24822
   A94        2.12114  -0.00001   0.00014   0.00005   0.00019   2.12133
   A95        1.90027  -0.00001   0.00001  -0.00002  -0.00001   1.90026
   A96        2.19305   0.00000   0.00009  -0.00001   0.00009   2.19313
   A97        2.18986   0.00001  -0.00010   0.00003  -0.00007   2.18979
   A98        1.90948  -0.00002  -0.00004  -0.00002  -0.00006   1.90942
   A99        2.19720   0.00004  -0.00004   0.00012   0.00008   2.19728
   A100       2.17649  -0.00002   0.00008  -0.00010  -0.00002   2.17647
   A101       1.87263   0.00000  -0.00001   0.00001  -0.00001   1.87263
   A102       2.19186   0.00028  -0.00006   0.00002  -0.00006   2.19180
   A103       2.21704  -0.00028  -0.00021  -0.00007  -0.00028   2.21676
   A104       1.76089   0.00028   0.00082   0.00084   0.00160   1.76249
   A105       2.00311  -0.00019   0.00118  -0.00049   0.00062   2.00373
   A106       2.28375  -0.00008   0.00455   0.00219   0.00671   2.29046
   A107       2.12912   0.00010   0.00036   0.00010   0.00045   2.12958
   A108       2.12718   0.00001   0.00010  -0.00001   0.00010   2.12728
   A109       2.02674  -0.00011  -0.00046  -0.00012  -0.00058   2.02616
   A110       1.93462  -0.00006  -0.00212  -0.00252  -0.00464   1.92999
   A111       2.14113   0.00000   0.00049  -0.00012   0.00035   2.14148
   A112       2.07169   0.00001  -0.00082   0.00031  -0.00050   2.07119
   A113       2.07034  -0.00001   0.00027  -0.00019   0.00009   2.07043
   A114       1.98374  -0.00009   0.00010   0.00007   0.00019   1.98393
   A115       1.89057  -0.00008   0.00087  -0.00091  -0.00005   1.89052
   A116       1.91637   0.00000   0.00031  -0.00020   0.00011   1.91648
   A117       1.83429   0.00011   0.00053   0.00054   0.00106   1.83535
   A118       1.93887   0.00004  -0.00121   0.00028  -0.00094   1.93793
   A119       1.89597   0.00003  -0.00057   0.00023  -0.00034   1.89563
   A120       2.11009   0.00005   0.00068   0.00043   0.00111   2.11120
   A121       2.02998   0.00006  -0.00105  -0.00011  -0.00116   2.02882
   A122       2.14237  -0.00010   0.00039  -0.00037   0.00002   2.14239
   A123       2.04952   0.00001  -0.00195  -0.00045  -0.00239   2.04713
   A124       2.06289   0.00001   0.00034  -0.00005   0.00028   2.06317
   A125       2.16365   0.00000   0.00044  -0.00013   0.00031   2.16396
   A126       2.04405  -0.00001  -0.00038  -0.00004  -0.00042   2.04364
   A127       1.92105   0.00000   0.00022  -0.00005   0.00017   1.92122
   A128       1.89166   0.00001  -0.00017   0.00008  -0.00010   1.89156
   A129       1.91090   0.00008  -0.00041   0.00032  -0.00009   1.91081
   A130       1.91086  -0.00001  -0.00029  -0.00002  -0.00031   1.91055
   A131       1.92199  -0.00005   0.00045  -0.00034   0.00011   1.92210
   A132       1.90704  -0.00002   0.00019   0.00003   0.00022   1.90726
   A133       1.90290  -0.00001   0.00023   0.00005   0.00028   1.90318
   A134       1.90516  -0.00002  -0.00023   0.00001  -0.00022   1.90494
   A135       1.97882  -0.00002  -0.00014  -0.00024  -0.00038   1.97844
   A136       1.87299   0.00002   0.00003   0.00018   0.00021   1.87320
   A137       1.89597   0.00004   0.00008  -0.00007   0.00001   1.89598
   A138       1.90511  -0.00001   0.00003   0.00010   0.00013   1.90524
   A139       1.86683   0.00010   0.00326   0.00296   0.00618   1.87302
   A140       1.60570  -0.00006   0.00164   0.00031   0.00195   1.60765
   A141       1.71106  -0.00001  -0.00082  -0.00088  -0.00169   1.70937
   A142       3.07551  -0.00002   0.00214   0.00119   0.00329   3.07880
   A143       1.79124  -0.00005   0.00170   0.00170   0.00343   1.79467
   A144       1.62284  -0.00009  -0.00045  -0.00049  -0.00093   1.62191
   A145       1.58263  -0.00007  -0.00057  -0.00004  -0.00059   1.58203
   A146       1.31764  -0.00009  -0.00268  -0.00288  -0.00557   1.31207
   A147       1.48269   0.00005   0.00168   0.00133   0.00301   1.48570
   A148       1.50780   0.00003  -0.00099  -0.00063  -0.00162   1.50618
   A149       1.47881   0.00003  -0.00257  -0.00076  -0.00333   1.47547
   A150       1.47836   0.00016   0.00065   0.00059   0.00125   1.47961
   A151       1.30857   0.00004  -0.00239  -0.00187  -0.00425   1.30432
   A152       3.09235   0.00004  -0.00182  -0.00003  -0.00186   3.09049
   A153       3.65808   0.00005   0.00496   0.00466   0.00961   3.66769
   A154       3.31676  -0.00007   0.00082  -0.00057   0.00025   3.31701
   A155       3.33797  -0.00001   0.00125  -0.00095   0.00031   3.33828
   A156       3.13324   0.00009   0.00035   0.00079   0.00116   3.13440
   A157       3.26229  -0.00017  -0.00010  -0.00010  -0.00021   3.26208
    D1        3.12594   0.00001  -0.00007   0.00010   0.00004   3.12597
    D2        1.02314   0.00000   0.00011   0.00004   0.00015   1.02329
    D3       -1.00388   0.00000   0.00006   0.00007   0.00013  -1.00375
    D4        1.03596   0.00001  -0.00006   0.00014   0.00008   1.03604
    D5       -1.06684   0.00000   0.00012   0.00007   0.00020  -1.06664
    D6       -3.09385   0.00000   0.00006   0.00011   0.00017  -3.09368
    D7       -1.06838   0.00000  -0.00007   0.00013   0.00006  -1.06832
    D8        3.11200  -0.00001   0.00011   0.00007   0.00018   3.11218
    D9        1.08499  -0.00001   0.00006   0.00010   0.00015   1.08514
   D10       -1.90171  -0.00002   0.00231   0.00228   0.00460  -1.89711
   D11        1.20463  -0.00002   0.00184   0.00159   0.00343   1.20806
   D12        0.21334   0.00000   0.00226   0.00227   0.00453   0.21788
   D13       -2.96350   0.00000   0.00179   0.00158   0.00337  -2.96014
   D14        2.23482   0.00000   0.00214   0.00232   0.00447   2.23929
   D15       -0.94203   0.00000   0.00167   0.00163   0.00330  -0.93873
   D16        3.10853   0.00002  -0.00012  -0.00035  -0.00048   3.10805
   D17       -0.03998   0.00000  -0.00069  -0.00010  -0.00079  -0.04077
   D18       -0.00245   0.00001   0.00029   0.00025   0.00053  -0.00191
   D19        3.13222  -0.00001  -0.00028   0.00050   0.00022   3.13245
   D20       -3.11509  -0.00001  -0.00002   0.00010   0.00008  -3.11501
   D21        0.03194   0.00000  -0.00027   0.00025  -0.00002   0.03192
   D22       -0.00053  -0.00001  -0.00039  -0.00043  -0.00082  -0.00135
   D23       -3.13669   0.00000  -0.00064  -0.00028  -0.00092  -3.13761
   D24        0.00457  -0.00002  -0.00008   0.00003  -0.00005   0.00452
   D25       -3.06438  -0.00002  -0.00266   0.00060  -0.00204  -3.06642
   D26       -3.13065   0.00000   0.00045  -0.00020   0.00024  -3.13040
   D27        0.08359   0.00000  -0.00213   0.00037  -0.00175   0.08184
   D28        0.00348   0.00000   0.00036   0.00047   0.00084   0.00432
   D29       -3.13364   0.00001  -0.00019  -0.00022  -0.00041  -3.13405
   D30        3.13961  -0.00001   0.00062   0.00032   0.00094   3.14055
   D31        0.00250   0.00000   0.00006  -0.00037  -0.00031   0.00219
   D32       -0.00488   0.00001  -0.00018  -0.00031  -0.00049  -0.00537
   D33        3.06444   0.00002   0.00212  -0.00095   0.00118   3.06562
   D34        3.13212   0.00000   0.00040   0.00040   0.00080   3.13291
   D35       -0.08175   0.00000   0.00269  -0.00024   0.00246  -0.07929
   D36        1.70855   0.00003  -0.00058  -0.00079  -0.00137   1.70718
   D37       -2.93873  -0.00007  -0.00035  -0.00104  -0.00139  -2.94012
   D38        0.08217   0.00010  -0.00024  -0.00094  -0.00119   0.08098
   D39       -2.30496   0.00003   0.04200   0.01618   0.05819  -2.24676
   D40       -1.42469  -0.00006  -0.00093  -0.00158  -0.00254  -1.42723
   D41       -1.34631   0.00002  -0.00351  -0.00007  -0.00358  -1.34989
   D42        0.28960  -0.00008  -0.00327  -0.00032  -0.00360   0.28600
   D43       -2.97269   0.00009  -0.00317  -0.00022  -0.00339  -2.97608
   D44        0.92337   0.00002   0.03907   0.01690   0.05599   0.97936
   D45        1.80363  -0.00006  -0.00386  -0.00086  -0.00474   1.79889
   D46        1.09213   0.00000  -0.00006   0.00116   0.00110   1.09324
   D47       -3.07534   0.00000  -0.00015   0.00114   0.00099  -3.07435
   D48       -1.02354   0.00000  -0.00021   0.00117   0.00096  -1.02258
   D49       -1.01262   0.00000  -0.00024   0.00116   0.00092  -1.01170
   D50        1.10309   0.00000  -0.00033   0.00114   0.00081   1.10390
   D51       -3.12829   0.00001  -0.00040   0.00118   0.00078  -3.12751
   D52       -3.10134   0.00000  -0.00015   0.00113   0.00099  -3.10035
   D53       -0.98562   0.00000  -0.00024   0.00111   0.00087  -0.98475
   D54        1.06617   0.00000  -0.00030   0.00114   0.00084   1.06702
   D55       -1.05703  -0.00001   0.00071   0.00140   0.00212  -1.05491
   D56        1.06416  -0.00001   0.00061   0.00103   0.00164   1.06579
   D57       -3.13666   0.00000   0.00077   0.00125   0.00202  -3.13464
   D58        3.09864   0.00000   0.00072   0.00142   0.00214   3.10078
   D59       -1.06336   0.00001   0.00062   0.00104   0.00166  -1.06170
   D60        1.01900   0.00001   0.00078   0.00127   0.00205   1.02105
   D61        1.06809  -0.00001   0.00087   0.00140   0.00227   1.07036
   D62       -3.09391   0.00000   0.00076   0.00103   0.00179  -3.09212
   D63       -1.01155   0.00000   0.00092   0.00125   0.00218  -1.00937
   D64       -0.95692  -0.00001  -0.00336  -0.00366  -0.00703  -0.96395
   D65        2.14191   0.00001  -0.00505  -0.00345  -0.00850   2.13341
   D66       -3.09794   0.00000  -0.00316  -0.00315  -0.00631  -3.10425
   D67        0.00088   0.00001  -0.00485  -0.00294  -0.00778  -0.00690
   D68        1.13169  -0.00001  -0.00377  -0.00355  -0.00732   1.12437
   D69       -2.05267   0.00000  -0.00545  -0.00334  -0.00879  -2.06147
   D70       -3.00057  -0.00004   0.00347   0.00159   0.00505  -2.99552
   D71        0.09870  -0.00002   0.00180   0.00180   0.00360   0.10230
   D72       -0.02641   0.00003  -0.00243   0.00112  -0.00133  -0.02774
   D73        2.28754   0.00003   0.00467   0.00412   0.00882   2.29636
   D74       -1.06144   0.00000  -0.00024  -0.00004  -0.00029  -1.06173
   D75        1.06869   0.00001  -0.00029   0.00007  -0.00023   1.06846
   D76        3.09110   0.00000  -0.00034   0.00002  -0.00033   3.09078
   D77        3.14115   0.00000  -0.00036  -0.00010  -0.00046   3.14070
   D78       -1.01190   0.00000  -0.00041   0.00001  -0.00040  -1.01230
   D79        1.01052   0.00000  -0.00046  -0.00004  -0.00050   1.01002
   D80        1.04841   0.00000  -0.00011   0.00006  -0.00005   1.04837
   D81       -3.10464   0.00001  -0.00017   0.00017   0.00001  -3.10463
   D82       -1.08222   0.00000  -0.00022   0.00012  -0.00009  -1.08231
   D83        0.32838  -0.00001  -0.02014  -0.01414  -0.03428   0.29410
   D84       -2.83579  -0.00001  -0.01844  -0.01260  -0.03104  -2.86683
   D85       -1.79760  -0.00003  -0.01996  -0.01432  -0.03428  -1.83187
   D86        1.32142  -0.00003  -0.01826  -0.01277  -0.03103   1.29038
   D87        2.45752  -0.00002  -0.01995  -0.01431  -0.03426   2.42326
   D88       -0.70665  -0.00002  -0.01825  -0.01276  -0.03102  -0.73767
   D89        3.12516   0.00004   0.00182   0.00063   0.00245   3.12761
   D90        0.00914   0.00001   0.00249   0.00082   0.00331   0.01246
   D91        0.00318   0.00003   0.00034  -0.00071  -0.00037   0.00282
   D92       -3.11284   0.00000   0.00101  -0.00052   0.00049  -3.11234
   D93       -3.12603  -0.00003  -0.00146  -0.00074  -0.00220  -3.12823
   D94        0.00297  -0.00002  -0.00144  -0.00089  -0.00234   0.00063
   D95       -0.00165  -0.00003  -0.00017   0.00044   0.00027  -0.00138
   D96        3.12734  -0.00002  -0.00015   0.00028   0.00013   3.12748
   D97       -0.00362  -0.00002  -0.00040   0.00073   0.00034  -0.00328
   D98       -3.11691  -0.00007  -0.00422  -0.00163  -0.00583  -3.12274
   D99        3.11464   0.00000  -0.00100   0.00056  -0.00045   3.11419
   D100       0.00135  -0.00004  -0.00483  -0.00180  -0.00661  -0.00527
   D101      -0.00055   0.00002  -0.00007   0.00000  -0.00007  -0.00062
   D102      -3.12760  -0.00001  -0.00087   0.00049  -0.00037  -3.12797
   D103      -3.12957   0.00001  -0.00009   0.00015   0.00007  -3.12950
   D104       0.02657  -0.00001  -0.00088   0.00064  -0.00024   0.02633
   D105       0.00251   0.00000   0.00028  -0.00044  -0.00016   0.00235
   D106       3.11599   0.00004   0.00398   0.00185   0.00585   3.12185
   D107       3.12979   0.00003   0.00105  -0.00092   0.00013   3.12992
   D108      -0.03991   0.00007   0.00475   0.00138   0.00614  -0.03377
   D109      -0.02744   0.00004   0.00571   0.00396   0.00967  -0.01777
   D110      -1.65068   0.00013   0.00390   0.00359   0.00750  -1.64319
   D111       1.69370   0.00002   0.00488   0.00320   0.00807   1.70177
   D112      -3.11679   0.00006   0.00225   0.00231   0.00457  -3.11223
   D113      -3.13562  -0.00001   0.00126   0.00121   0.00246  -3.13316
   D114       1.52432   0.00008  -0.00056   0.00083   0.00028   1.52461
   D115      -1.41448  -0.00004   0.00042   0.00045   0.00086  -1.41362
   D116       0.05821   0.00001  -0.00220  -0.00044  -0.00264   0.05557
   D117      -1.06128  -0.00001  -0.00058   0.00004  -0.00054  -1.06182
   D118       3.09372   0.00000  -0.00099   0.00012  -0.00088   3.09284
   D119       1.06603   0.00000  -0.00102   0.00000  -0.00102   1.06501
   D120       1.04976   0.00000  -0.00057   0.00008  -0.00048   1.04927
   D121      -1.07843   0.00000  -0.00098   0.00016  -0.00082  -1.07925
   D122      -3.10612   0.00000  -0.00100   0.00004  -0.00097  -3.10708
   D123       3.13842   0.00000  -0.00035   0.00005  -0.00030   3.13812
   D124       1.01023   0.00000  -0.00076   0.00012  -0.00064   1.00960
   D125      -1.01745   0.00000  -0.00079   0.00000  -0.00079  -1.01824
   D126       0.11876  -0.00001   0.00471  -0.00025   0.00446   0.12323
   D127      -3.02490   0.00001   0.00333   0.00030   0.00363  -3.02127
   D128       2.24207  -0.00001   0.00523  -0.00037   0.00486   2.24694
   D129      -0.90159   0.00001   0.00386   0.00018   0.00403  -0.89756
   D130      -2.00229  -0.00001   0.00534  -0.00027   0.00507  -1.99722
   D131       1.13724   0.00001   0.00396   0.00028   0.00424   1.14147
   D132      -3.13819  -0.00003  -0.00114  -0.00043  -0.00157  -3.13976
   D133       0.01891  -0.00001  -0.00042  -0.00036  -0.00078   0.01813
   D134       0.00517  -0.00004   0.00003  -0.00090  -0.00086   0.00431
   D135      -3.12091  -0.00003   0.00076  -0.00083  -0.00007  -3.12098
   D136       3.13820   0.00002   0.00103   0.00060   0.00164   3.13983
   D137       0.00099  -0.00001  -0.00035  -0.00022  -0.00057   0.00042
   D138      -0.00501   0.00004  -0.00004   0.00103   0.00099  -0.00403
   D139       3.14097   0.00001  -0.00143   0.00022  -0.00121   3.13975
   D140      -0.00348   0.00004  -0.00001   0.00044   0.00043  -0.00305
   D141       3.07989  -0.00002  -0.00505  -0.00034  -0.00537   3.07452
   D142       3.12394   0.00003  -0.00067   0.00038  -0.00030   3.12364
   D143      -0.07588  -0.00003  -0.00571  -0.00040  -0.00610  -0.08197
   D144       0.00306  -0.00001   0.00004  -0.00081  -0.00077   0.00230
   D145      -3.13308  -0.00002  -0.00008  -0.00104  -0.00111  -3.13420
   D146       3.14028   0.00001   0.00142   0.00001   0.00143  -3.14147
   D147       0.00413   0.00000   0.00130  -0.00022   0.00108   0.00522
   D148       0.00021  -0.00001  -0.00002   0.00023   0.00021   0.00042
   D149      -3.08207   0.00002   0.00508   0.00102   0.00611  -3.07597
   D150       3.13644   0.00000   0.00010   0.00046   0.00056   3.13699
   D151       0.05416   0.00003   0.00520   0.00124   0.00645   0.06061
   D152      -1.39911  -0.00001   0.00208   0.00025   0.00235  -1.39676
   D153       0.47022   0.00008   0.00543   0.00321   0.00863   0.47886
   D154       1.78175   0.00001   0.00291   0.00046   0.00335   1.78510
   D155       3.09450   0.00004   0.00050  -0.00143  -0.00093   3.09357
   D156       1.67283  -0.00006  -0.00392  -0.00067  -0.00457   1.66827
   D157      -2.74102   0.00003  -0.00057   0.00229   0.00171  -2.73930
   D158      -1.42949  -0.00005  -0.00309  -0.00047  -0.00357  -1.43306
   D159      -0.11674  -0.00001  -0.00550  -0.00235  -0.00786  -0.12459
   D160       1.84016   0.00017   0.00408   0.00332   0.00739   1.84755
   D161      -0.03147   0.00008   0.00092   0.00038   0.00132  -0.03015
   D162      -1.34686   0.00016   0.00367   0.00331   0.00698  -1.33988
   D163      -2.66199   0.00014   0.00593   0.00518   0.01112  -2.65086
   D164      -0.47036   0.00003  -0.00571  -0.00063  -0.00636  -0.47672
   D165      -2.34199  -0.00005  -0.00887  -0.00357  -0.01243  -2.35442
   D166       2.62580   0.00002  -0.00612  -0.00065  -0.00677   2.61904
   D167       1.31068   0.00000  -0.00385   0.00122  -0.00263   1.30805
   D168       0.89772  -0.00001  -0.00078  -0.00091  -0.00166   0.89606
   D169      -2.26288   0.00003  -0.00011  -0.00289  -0.00298  -2.26586
   D170       0.02933   0.00010   0.00126   0.00048   0.00173   0.03106
   D171      -3.11976   0.00003  -0.00586   0.00069  -0.00518  -3.12494
   D172      -3.09429   0.00006   0.00062   0.00235   0.00298  -3.09131
   D173       0.03981  -0.00001  -0.00650   0.00256  -0.00394   0.03587
   D174      -1.12358  -0.00001  -0.01235  -0.00334  -0.01568  -1.13926
   D175       0.91744   0.00000  -0.01231  -0.00308  -0.01539   0.90205
   D176       3.04519  -0.00004  -0.01253  -0.00312  -0.01565   3.02955
   D177       2.00006   0.00002  -0.01171  -0.00521  -0.01692   1.98314
   D178      -2.24211   0.00003  -0.01167  -0.00495  -0.01663  -2.25873
   D179      -0.11436   0.00000  -0.01189  -0.00499  -0.01688  -0.13124
   D180       0.65611  -0.00003  -0.04397  -0.01821  -0.06218   0.59394
   D181       2.93996  -0.00002  -0.00221  -0.00154  -0.00373   2.93623
   D182       1.29230   0.00008  -0.00157  -0.00099  -0.00255   1.28974
   D183      -1.73628  -0.00009  -0.00181  -0.00108  -0.00288  -1.73917
   D184      -0.23676   0.00006  -0.00025  -0.00013  -0.00039  -0.23715
   D185      -1.75610  -0.00002  -0.00255  -0.00370  -0.00626  -1.76236
   D186       0.27545   0.00000  -0.00127  -0.00359  -0.00487   0.27059
   D187       2.34337  -0.00001  -0.00127  -0.00397  -0.00525   2.33812
   D188       1.39299   0.00005   0.00457  -0.00392   0.00065   1.39364
   D189      -2.85865   0.00007   0.00585  -0.00381   0.00204  -2.85660
   D190      -0.79073   0.00006   0.00585  -0.00418   0.00166  -0.78907
   D191       0.79152  -0.00002  -0.00338   0.00078  -0.00261   0.78891
   D192      -2.39066  -0.00004  -0.00277  -0.00059  -0.00337  -2.39404
   D193      -1.27272   0.00007  -0.00484   0.00151  -0.00333  -1.27605
   D194       1.82828   0.00005  -0.00423   0.00014  -0.00409   1.82418
   D195       2.96316  -0.00005  -0.00385   0.00079  -0.00307   2.96010
   D196      -0.21903  -0.00007  -0.00324  -0.00058  -0.00383  -0.22285
   D197       1.25080  -0.00006   0.00481   0.00204   0.00683   1.25763
   D198      -1.84753  -0.00004   0.00419   0.00350   0.00767  -1.83986
   D199       0.00180  -0.00006   0.00043  -0.00114  -0.00071   0.00109
   D200      -2.96475  -0.00004  -0.00229   0.00041  -0.00187  -2.96662
   D201       3.10197  -0.00007   0.00106  -0.00252  -0.00146   3.10051
   D202       0.13543  -0.00005  -0.00166  -0.00096  -0.00262   0.13280
   D203       1.96665   0.00007  -0.00395  -0.00146  -0.00541   1.96124
   D204      -2.72404   0.00002  -0.00261  -0.00139  -0.00398  -2.72802
   D205       0.27243   0.00005  -0.00312  -0.00058  -0.00372   0.26871
   D206      -1.22767   0.00006  -0.00046   0.00024  -0.00024  -1.22791
   D207      -2.30153   0.00000   0.00754   0.00088   0.00842  -2.29311
   D208      -0.21218   0.00000   0.00721   0.00087   0.00808  -0.20410
   D209       1.86661   0.00002   0.00710   0.00113   0.00824   1.87484
   D210       1.01338   0.00002   0.00479   0.00242   0.00721   1.02058
   D211       3.10273   0.00001   0.00445   0.00241   0.00687   3.10959
   D212      -1.10167   0.00004   0.00435   0.00267   0.00702  -1.09465
         Item               Value     Threshold  Converged?
 Maximum Force            0.000319     0.000450     YES
 RMS     Force            0.000053     0.000300     YES
 Maximum Displacement     0.102654     0.001800     NO 
 RMS     Displacement     0.015394     0.001200     NO 
 Predicted change in Energy=-9.837292D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.619846    3.223809   -2.301357
      2          6           0        4.060942    1.905487   -2.900381
      3          6           0        2.663091    1.588281   -2.446447
      4          6           0        2.159458    0.620197   -1.589196
      5          7           0        1.543558    2.337119   -2.842128
      6          6           0        0.427819    1.813613   -2.231379
      7          7           0        0.769153    0.771948   -1.459954
      8          6           0        5.421808    0.758525    0.692243
      9          6           0        5.906849   -0.401747    1.588190
     10          6           0        5.274484   -1.766302    1.209725
     11          6           0        3.762159   -1.716135    1.346056
     12          8           0        3.182233   -1.378039    2.411978
     13          8           0        3.070691   -2.011792    0.214266
     14          6           0        0.147234    4.832374    3.034205
     15          6           0       -0.444692    3.689218    3.887745
     16          6           0       -0.735751    2.444977    3.089939
     17          6           0       -0.315855    2.014627    1.840532
     18          7           0       -1.558100    1.409847    3.565513
     19          6           0       -1.617883    0.409738    2.624951
     20          7           0       -0.872222    0.755594    1.566894
     21          6           0       -4.349264    4.161035   -0.957247
     22          6           0       -4.783201    2.956194   -1.820437
     23          6           0       -3.844297    1.791909   -1.663503
     24          6           0       -2.777428    1.598357   -0.803224
     25          7           0       -3.907386    0.613829   -2.427632
     26          6           0       -2.902087   -0.233184   -2.023291
     27          7           0       -2.204295    0.343517   -1.039561
     28          1           0        5.644060    3.396608   -2.652360
     29          1           0        4.636398    3.175935   -1.206845
     30          1           0        4.015781    4.092440   -2.596129
     31          1           0        4.708841    1.072732   -2.606586
     32          1           0        4.099604    1.957341   -3.998572
     33          1           0        2.694802   -0.161362   -1.074001
     34          1           0        1.557496    3.126526   -3.475081
     35          1           0       -0.568868    2.198926   -2.369632
     36          1           0        4.340519    0.913883    0.797978
     37          1           0        5.640849    0.555378   -0.365571
     38          1           0        5.924523    1.695088    0.966896
     39          1           0        6.999420   -0.492510    1.517255
     40          1           0        5.664552   -0.182639    2.635558
     41          1           0        5.533697   -2.049647    0.184258
     42          1           0        5.656591   -2.540649    1.888590
     43          1           0        1.099851    4.534277    2.579251
     44          1           0        0.339010    5.711029    3.659995
     45          1           0       -0.541495    5.128035    2.233158
     46          1           0        0.256587    3.448011    4.700411
     47          1           0       -1.369925    4.038664    4.369763
     48          1           0        0.349058    2.499937    1.145442
     49          1           0       -2.024178    1.395910    4.464087
     50          1           0       -2.183474   -0.507079    2.707493
     51          1           0       -4.341565    3.902229    0.108437
     52          1           0       -3.347643    4.509958   -1.236816
     53          1           0       -5.046731    4.994880   -1.092616
     54          1           0       -4.829371    3.260497   -2.876754
     55          1           0       -5.803209    2.655699   -1.538116
     56          1           0       -2.400092    2.254343   -0.038973
     57          1           0       -4.580823    0.419596   -3.158140
     58          1           0       -2.695990   -1.208581   -2.430992
     59          8           0        0.777411   -1.406429    0.761952
     60          1           0        0.959548   -1.127208    1.685481
     61          1           0        1.985744   -1.800813    0.373681
     62          6           0       -3.286497   -3.180835    1.099404
     63          8           0       -2.799166   -2.237870    1.777953
     64          7           0       -2.493386   -4.060451    0.396641
     65          6           0       -1.035139   -3.993396    0.412961
     66          6           0       -0.434997   -3.329902   -0.833555
     67          8           0       -0.923458   -2.245027   -1.300722
     68          7           0        0.653345   -3.929304   -1.363897
     69          1           0       -0.728823   -3.357483    1.251759
     70          1           0       -0.618521   -4.997020    0.564073
     71          1           0       -2.939464   -4.791402   -0.144024
     72          1           0        1.004443   -4.769471   -0.915850
     73          6           0        1.489857   -3.332469   -2.420889
     74          1           0        1.659786   -4.060212   -3.221813
     75          1           0        0.966815   -2.463303   -2.824067
     76          1           0        2.446468   -3.012595   -1.992857
     77          6           0       -4.784871   -3.429442    1.029958
     78          1           0       -5.145928   -3.718766    2.023867
     79          1           0       -5.291208   -2.497677    0.757584
     80          1           0       -5.062566   -4.211660    0.315414
     81         29           0       -0.564497   -0.379271   -0.137903
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0941160      0.0736182      0.0624820
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5142.7321566564 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33907 LenP2D=  122907.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995   -0.002348    0.001021   -0.002061 Ang=  -0.38 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47925153     A.U. after   16 cycles
            NFock= 16  Conv=0.50D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7521,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33907 LenP2D=  122907.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000028233    0.000047555    0.000004482
      3        6          -0.000030936   -0.000048801    0.000063740
      4        6          -0.000058539   -0.000008473   -0.000060339
      5        7           0.000047980    0.000060761   -0.000029802
      6        6           0.000016188   -0.000136877    0.000104879
      7        7          -0.000025117    0.000408708   -0.000183534
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000001639    0.000013520    0.000021560
     10        6          -0.000055462    0.000058746   -0.000049028
     11        6           0.000121310   -0.000080207    0.000085739
     12        8          -0.000038173    0.000030134   -0.000084714
     13        8          -0.000069061   -0.000030506    0.000010147
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000023072   -0.000010957   -0.000057156
     16        6           0.000055597   -0.000050744   -0.000001388
     17        6           0.000017600   -0.000024852    0.000012507
     18        7          -0.000066534    0.000001573   -0.000045142
     19        6           0.000148794   -0.000012616    0.000118401
     20        7          -0.000054698    0.000085118    0.000069891
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000005700    0.000007464    0.000051072
     23        6           0.000050388   -0.000007431    0.000016475
     24        6           0.000030069    0.000049505   -0.000112566
     25        7          -0.000018983    0.000067210    0.000051138
     26        6          -0.000020987    0.000034533   -0.000171383
     27        7          -0.000073149   -0.000357402    0.000252711
     28        1           0.000002513    0.000020705   -0.000012329
     29        1           0.000005492    0.000012480   -0.000020876
     30        1           0.000006267    0.000018520   -0.000006888
     31        1          -0.000011787    0.000011475    0.000002777
     32        1           0.000005452   -0.000023215    0.000007763
     33        1          -0.000013126    0.000037037    0.000012268
     34        1           0.000010415    0.000015792   -0.000019718
     35        1          -0.000003828    0.000011650   -0.000029060
     36        1           0.000007743   -0.000003638   -0.000007273
     37        1           0.000012125    0.000011339    0.000007822
     38        1          -0.000001390   -0.000020365    0.000000340
     39        1          -0.000003635   -0.000015982    0.000014840
     40        1          -0.000013545    0.000005897   -0.000003724
     41        1          -0.000007673   -0.000008809   -0.000002327
     42        1           0.000012091   -0.000013383   -0.000005978
     43        1           0.000007008    0.000000144   -0.000001118
     44        1           0.000004370    0.000009129    0.000003213
     45        1           0.000008382    0.000007748    0.000010014
     46        1           0.000025379    0.000012938    0.000027661
     47        1           0.000019586   -0.000034077   -0.000004003
     48        1          -0.000032625   -0.000009499    0.000008923
     49        1          -0.000021130    0.000039298    0.000006329
     50        1          -0.000031076    0.000014498   -0.000000367
     51        1           0.000001163    0.000001877   -0.000006561
     52        1           0.000004723   -0.000007727   -0.000001719
     53        1          -0.000005064   -0.000009443   -0.000004475
     54        1          -0.000011175   -0.000011025    0.000005959
     55        1           0.000013903   -0.000003222   -0.000025848
     56        1          -0.000031437   -0.000023609   -0.000014143
     57        1           0.000001357   -0.000007393   -0.000000646
     58        1          -0.000015942    0.000012342    0.000025138
     59        8          -0.000653214    0.000101424   -0.000055200
     60        1           0.000423242   -0.000001930    0.000079639
     61        1           0.000188231   -0.000096949   -0.000045610
     62        6           0.000059625    0.000580859   -0.000223552
     63        8          -0.000283395   -0.000218098    0.000130671
     64        7           0.000436272   -0.000358788    0.000123026
     65        6          -0.000484093    0.000017268    0.000241337
     66        6          -0.000001683    0.000223539    0.000092201
     67        8          -0.000026186   -0.000228347   -0.000133833
     68        7           0.000043418    0.000027194   -0.000197095
     69        1           0.000184795    0.000048496   -0.000109203
     70        1           0.000086317    0.000005668   -0.000022339
     71        1          -0.000028284   -0.000007369   -0.000033448
     72        1          -0.000062784   -0.000038767    0.000066667
     73        6           0.000138297   -0.000021489    0.000151325
     74        1          -0.000048191    0.000013374   -0.000013392
     75        1          -0.000021724   -0.000011060    0.000000958
     76        1          -0.000040399    0.000022928   -0.000075768
     77        6          -0.000025749    0.000035905    0.000047359
     78        1          -0.000034190   -0.000014629   -0.000027485
     79        1           0.000005895   -0.000007414   -0.000037467
     80        1           0.000004165   -0.000011253   -0.000020645
     81       29           0.000272669   -0.000143156    0.000010051
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000653214 RMS     0.000108990

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000382872 RMS     0.000050290
 Search for a local minimum.
 Step number  35 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   30   31   32   33   34
                                                     35
 DE= -2.95D-05 DEPred=-9.84D-06 R= 3.00D+00
 TightC=F SS=  1.41D+00  RLast= 1.54D-01 DXNew= 3.4241D+00 4.6168D-01
 Trust test= 3.00D+00 RLast= 1.54D-01 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00036   0.00111   0.00218   0.00230   0.00230
     Eigenvalues ---    0.00230   0.00234   0.00253   0.00303   0.00396
     Eigenvalues ---    0.00485   0.00602   0.00621   0.00745   0.00833
     Eigenvalues ---    0.00881   0.00979   0.01232   0.01298   0.01341
     Eigenvalues ---    0.01430   0.01443   0.01473   0.01568   0.01750
     Eigenvalues ---    0.01826   0.01830   0.01842   0.01858   0.01935
     Eigenvalues ---    0.01966   0.02011   0.02045   0.02139   0.02162
     Eigenvalues ---    0.02253   0.02268   0.02300   0.02362   0.02408
     Eigenvalues ---    0.02593   0.02729   0.02797   0.02882   0.02991
     Eigenvalues ---    0.03423   0.03528   0.03888   0.03978   0.04013
     Eigenvalues ---    0.04164   0.04363   0.04591   0.04735   0.04823
     Eigenvalues ---    0.05227   0.05265   0.05379   0.05381   0.05382
     Eigenvalues ---    0.05390   0.05416   0.05429   0.05476   0.05515
     Eigenvalues ---    0.05527   0.05530   0.05535   0.05704   0.05916
     Eigenvalues ---    0.06473   0.06848   0.07095   0.07457   0.07486
     Eigenvalues ---    0.07661   0.07711   0.08179   0.08312   0.08451
     Eigenvalues ---    0.08895   0.09108   0.09245   0.09451   0.09530
     Eigenvalues ---    0.10567   0.10667   0.11811   0.12033   0.12448
     Eigenvalues ---    0.12519   0.12805   0.12835   0.12940   0.13095
     Eigenvalues ---    0.13333   0.13475   0.14416   0.14692   0.15862
     Eigenvalues ---    0.15898   0.15953   0.15980   0.15988   0.15992
     Eigenvalues ---    0.15997   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16002   0.16003   0.16004   0.16007   0.16010
     Eigenvalues ---    0.16012   0.16017   0.16032   0.16034   0.16042
     Eigenvalues ---    0.16180   0.16223   0.16240   0.16687   0.16869
     Eigenvalues ---    0.17280   0.18133   0.18745   0.19900   0.21242
     Eigenvalues ---    0.21533   0.21720   0.22246   0.22367   0.22663
     Eigenvalues ---    0.22803   0.22894   0.23085   0.23502   0.23669
     Eigenvalues ---    0.23869   0.24270   0.24553   0.24890   0.25065
     Eigenvalues ---    0.25453   0.25891   0.26238   0.26967   0.27453
     Eigenvalues ---    0.27775   0.28073   0.28115   0.28211   0.29786
     Eigenvalues ---    0.30054   0.30438   0.31060   0.31490   0.31631
     Eigenvalues ---    0.31752   0.33609   0.33658   0.33658   0.33664
     Eigenvalues ---    0.33671   0.33816   0.33838   0.33863   0.33898
     Eigenvalues ---    0.33912   0.33969   0.33982   0.33999   0.34032
     Eigenvalues ---    0.34048   0.34067   0.34086   0.34100   0.34125
     Eigenvalues ---    0.34168   0.34169   0.34178   0.34190   0.34215
     Eigenvalues ---    0.34231   0.34239   0.34250   0.34306   0.34652
     Eigenvalues ---    0.34945   0.35427   0.36062   0.36289   0.36329
     Eigenvalues ---    0.36367   0.36389   0.36490   0.37017   0.39246
     Eigenvalues ---    0.39467   0.40238   0.42366   0.42510   0.42786
     Eigenvalues ---    0.45147   0.45189   0.45397   0.45528   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45758   0.48556   0.48800
     Eigenvalues ---    0.49196   0.49797   0.51308   0.53442   0.54898
     Eigenvalues ---    0.54922   0.55100   0.55581   0.72207   0.79288
     Eigenvalues ---    0.796651000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    35   34   33   32   31
 RFO step:  Lambda=-2.70574620D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.55259   -0.34109   -0.57324    0.10402    0.25772
 Iteration  1 RMS(Cart)=  0.00769329 RMS(Int)=  0.00005271
 Iteration  2 RMS(Cart)=  0.00007174 RMS(Int)=  0.00003610
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00003610
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00003   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00010   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166  -0.00003   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00001   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184  -0.00003   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00001   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00002   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00000   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00002   0.00000   0.00000   0.00000   6.01582
   X21        7.85811  -0.00001   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00000   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220  -0.00001   0.00000   0.00000   0.00000  -0.89220
    R1        2.93314   0.00004   0.00011   0.00003   0.00014   2.93328
    R2        2.07188   0.00000   0.00003  -0.00003   0.00004   2.07192
    R3        2.07054  -0.00002  -0.00004  -0.00001  -0.00005   2.07049
    R4        2.07552  -0.00001  -0.00003   0.00000  -0.00006   2.07546
    R5        2.84130   0.00000   0.00004  -0.00002  -0.00002   2.84128
    R6        2.06972   0.00002   0.00001   0.00000   0.00002   2.06974
    R7        2.07888   0.00000   0.00001  -0.00001  -0.00001   2.07887
    R8        2.62237   0.00002   0.00011  -0.00008   0.00004   2.62241
    R9        2.65281   0.00001  -0.00011   0.00009  -0.00005   2.65276
   R10        2.65416   0.00008   0.00007   0.00005   0.00011   2.65427
   R11        2.03780   0.00004   0.00004   0.00000   0.00004   2.03784
   R12        2.59928  -0.00004  -0.00002  -0.00009  -0.00015   2.59913
   R13        1.91226   0.00000   0.00000   0.00001   0.00001   1.91226
   R14        2.53299   0.00003  -0.00002   0.00008   0.00006   2.53305
   R15        2.03614  -0.00001   0.00002  -0.00001   0.00001   2.03615
   R16        4.16244  -0.00005  -0.00125  -0.00252  -0.00378   4.15866
   R17        2.91791  -0.00001   0.00002   0.00000   0.00002   2.91793
   R18        2.07397   0.00001  -0.00001   0.00002   0.00000   2.07397
   R19        2.07717  -0.00001  -0.00005   0.00000  -0.00005   2.07711
   R20        2.07466   0.00002   0.00005   0.00000   0.00006   2.07472
   R21        2.93068   0.00000   0.00012   0.00010   0.00021   2.93089
   R22        2.07611   0.00000   0.00000  -0.00001  -0.00001   2.07610
   R23        2.07328  -0.00001   0.00000   0.00001   0.00001   2.07329
   R24        2.87103   0.00007   0.00014   0.00000   0.00013   2.87116
   R25        2.06928   0.00000  -0.00001  -0.00001  -0.00002   2.06926
   R26        2.07567  -0.00002  -0.00008  -0.00004  -0.00012   2.07555
   R27        2.38046  -0.00010  -0.00021  -0.00010  -0.00031   2.38015
   R28        2.56787  -0.00004   0.00002   0.00012   0.00013   2.56800
   R29        2.11027   0.00004   0.00024  -0.00059  -0.00036   2.10991
   R30        2.91882  -0.00001  -0.00013  -0.00010  -0.00021   2.91861
   R31        2.07296  -0.00001  -0.00004   0.00001  -0.00004   2.07292
   R32        2.07046  -0.00001  -0.00003  -0.00002  -0.00007   2.07039
   R33        2.07306   0.00000   0.00005   0.00002   0.00009   2.07314
   R34        2.84675  -0.00002  -0.00003  -0.00004  -0.00005   2.84670
   R35        2.07904   0.00001   0.00005   0.00003   0.00008   2.07912
   R36        2.07914   0.00003   0.00005   0.00007   0.00012   2.07926
   R37        2.62021  -0.00003   0.00002  -0.00007  -0.00005   2.62016
   R38        2.65500   0.00001  -0.00013   0.00007  -0.00005   2.65495
   R39        2.65208   0.00002   0.00001   0.00016   0.00019   2.65226
   R40        2.03599   0.00002   0.00000   0.00003   0.00003   2.03601
   R41        2.59688  -0.00001   0.00013  -0.00004   0.00010   2.59697
   R42        1.91307   0.00000   0.00000  -0.00001   0.00000   1.91306
   R43        2.53189   0.00011  -0.00006   0.00007   0.00001   2.53190
   R44        2.04166  -0.00001  -0.00011   0.00008  -0.00003   2.04163
   R45        3.91358   0.00010   0.00098   0.00078   0.00178   3.91536
   R46        2.91841   0.00001  -0.00004   0.00005  -0.00003   2.91839
   R47        2.07244  -0.00001   0.00002  -0.00002   0.00002   2.07246
   R48        2.07281   0.00000  -0.00001   0.00000  -0.00003   2.07277
   R49        2.07016   0.00000   0.00002   0.00000   0.00004   2.07021
   R50        2.84197   0.00002  -0.00006   0.00009   0.00001   2.84198
   R51        2.07916   0.00000  -0.00004   0.00001  -0.00003   2.07913
   R52        2.07906   0.00000   0.00003  -0.00002   0.00001   2.07907
   R53        2.61558   0.00001   0.00005   0.00002   0.00006   2.61565
   R54        2.65622   0.00003   0.00002   0.00000   0.00001   2.65623
   R55        2.64492  -0.00004  -0.00028   0.00007  -0.00023   2.64469
   R56        2.03247   0.00002   0.00000   0.00002   0.00001   2.03248
   R57        2.59901  -0.00003  -0.00005  -0.00002  -0.00009   2.59892
   R58        1.91310   0.00000   0.00001   0.00000   0.00001   1.91310
   R59        2.52632   0.00006   0.00021   0.00004   0.00025   2.52657
   R60        2.03538   0.00000   0.00002  -0.00001   0.00001   2.03539
   R61        3.79094   0.00003  -0.00001   0.00002   0.00000   3.79093
   R62        1.85544  -0.00004  -0.00044  -0.00002  -0.00046   1.85498
   R63        2.51153  -0.00014  -0.00117   0.00047  -0.00071   2.51083
   R64        3.61798   0.00003   0.00042  -0.00058  -0.00017   3.61781
   R65        2.38068   0.00038   0.00009   0.00019   0.00026   2.38094
   R66        2.60249  -0.00033  -0.00003  -0.00027  -0.00037   2.60213
   R67        2.87323  -0.00005   0.00015  -0.00012   0.00003   2.87326
   R68        6.57848  -0.00004  -0.00791   0.01643   0.00857   6.58706
   R69        2.75877   0.00023  -0.00012   0.00035   0.00018   2.75895
   R70        1.91375   0.00000  -0.00004   0.00002  -0.00002   1.91373
   R71        2.89948   0.00008   0.00077  -0.00034   0.00038   2.89986
   R72        2.07164  -0.00018  -0.00034  -0.00004  -0.00038   2.07126
   R73        2.07325  -0.00002  -0.00002  -0.00001  -0.00003   2.07322
   R74        2.41545   0.00021   0.00004   0.00007   0.00012   2.41557
   R75        2.55290   0.00002  -0.00007   0.00015   0.00008   2.55298
   R76        4.20949  -0.00001   0.00275   0.00128   0.00406   4.21355
   R77        1.91777   0.00001   0.00001   0.00002   0.00003   1.91779
   R78        2.78579  -0.00006  -0.00005  -0.00011  -0.00016   2.78563
   R79        2.07006   0.00002   0.00007   0.00002   0.00009   2.07015
   R80        2.06281   0.00000   0.00000  -0.00003  -0.00003   2.06278
   R81        2.07064   0.00001  -0.00006   0.00003  -0.00003   2.07061
   R82        2.07175  -0.00004  -0.00009   0.00003  -0.00006   2.07169
   R83        2.06901   0.00001   0.00007  -0.00005   0.00001   2.06903
   R84        2.06971   0.00001  -0.00001   0.00002   0.00001   2.06972
    A1        1.92483  -0.00003  -0.00016  -0.00005  -0.00023   1.92460
    A2        1.93248  -0.00001   0.00001  -0.00005  -0.00004   1.93244
    A3        1.94992  -0.00001  -0.00003  -0.00004  -0.00006   1.94987
    A4        1.88870   0.00002   0.00004   0.00004   0.00006   1.88876
    A5        1.87886   0.00002   0.00006   0.00008   0.00013   1.87899
    A6        1.88700   0.00002   0.00010   0.00002   0.00015   1.88715
    A7        1.97952   0.00004   0.00019   0.00000   0.00010   1.97962
    A8        1.90631   0.00000   0.00007  -0.00006   0.00005   1.90637
    A9        1.90983  -0.00003  -0.00014  -0.00005  -0.00017   1.90966
   A10        1.88449  -0.00001  -0.00007   0.00010   0.00005   1.88454
   A11        1.92197  -0.00001  -0.00006  -0.00004  -0.00007   1.92190
   A12        1.85754   0.00001   0.00001   0.00004   0.00004   1.85758
   A13        2.30648   0.00003  -0.00014   0.00003  -0.00007   2.30641
   A14        2.14575  -0.00003   0.00009  -0.00003   0.00000   2.14575
   A15        1.83053   0.00001   0.00005   0.00001   0.00008   1.83061
   A16        1.91848  -0.00003  -0.00011  -0.00005  -0.00019   1.91829
   A17        2.24027   0.00002   0.00004  -0.00001   0.00004   2.24031
   A18        2.12441   0.00001   0.00007   0.00006   0.00015   2.12456
   A19        1.89518   0.00003   0.00003   0.00006   0.00008   1.89526
   A20        2.19131  -0.00001   0.00002  -0.00002   0.00000   2.19131
   A21        2.19668  -0.00002  -0.00005  -0.00004  -0.00008   2.19661
   A22        1.92278  -0.00001  -0.00001  -0.00009  -0.00009   1.92269
   A23        2.16188  -0.00001  -0.00005   0.00005   0.00000   2.16188
   A24        2.19853   0.00002   0.00006   0.00003   0.00008   2.19861
   A25        1.85780   0.00001   0.00004   0.00007   0.00012   1.85792
   A26        2.21193   0.00012  -0.00068  -0.00018  -0.00078   2.21115
   A27        2.21106  -0.00013   0.00073   0.00007   0.00070   2.21177
   A28        1.93902   0.00001   0.00017  -0.00003   0.00014   1.93916
   A29        1.93577  -0.00002  -0.00013  -0.00006  -0.00019   1.93559
   A30        1.93053   0.00002   0.00002   0.00005   0.00007   1.93060
   A31        1.89147   0.00000  -0.00009  -0.00004  -0.00012   1.89135
   A32        1.88208  -0.00001  -0.00004   0.00003  -0.00002   1.88206
   A33        1.88301   0.00000   0.00007   0.00006   0.00012   1.88313
   A34        1.97303  -0.00007  -0.00018  -0.00001  -0.00022   1.97281
   A35        1.91454   0.00001  -0.00006   0.00004  -0.00001   1.91453
   A36        1.91185   0.00003   0.00018  -0.00001   0.00018   1.91203
   A37        1.89342   0.00003   0.00011   0.00001   0.00013   1.89355
   A38        1.89509   0.00002   0.00004  -0.00001   0.00004   1.89513
   A39        1.87315  -0.00002  -0.00008  -0.00003  -0.00012   1.87303
   A40        1.93364  -0.00003  -0.00049  -0.00018  -0.00070   1.93294
   A41        1.93873   0.00000  -0.00026  -0.00004  -0.00030   1.93843
   A42        1.90458   0.00001   0.00007  -0.00005   0.00004   1.90462
   A43        1.90521   0.00002   0.00019   0.00004   0.00024   1.90544
   A44        1.89031   0.00000   0.00022   0.00006   0.00029   1.89059
   A45        1.89023   0.00000   0.00030   0.00019   0.00048   1.89071
   A46        2.14487   0.00001   0.00008   0.00002   0.00010   2.14497
   A47        2.00932  -0.00002  -0.00023  -0.00008  -0.00032   2.00900
   A48        2.12812   0.00001   0.00014   0.00004   0.00018   2.12830
   A49        1.91174   0.00004   0.00038   0.00017   0.00056   1.91230
   A50        1.93999   0.00001  -0.00009   0.00003  -0.00006   1.93993
   A51        1.92302  -0.00001  -0.00009  -0.00001  -0.00010   1.92292
   A52        1.94162  -0.00002   0.00012  -0.00003   0.00008   1.94170
   A53        1.87844   0.00001   0.00018   0.00010   0.00030   1.87874
   A54        1.89189   0.00001  -0.00002   0.00005   0.00003   1.89192
   A55        1.88685   0.00001  -0.00010  -0.00014  -0.00024   1.88661
   A56        1.97434  -0.00003   0.00009  -0.00004   0.00010   1.97444
   A57        1.90305   0.00003   0.00006   0.00012   0.00015   1.90320
   A58        1.90637  -0.00001   0.00004  -0.00013  -0.00009   1.90627
   A59        1.91056   0.00000  -0.00005   0.00001  -0.00006   1.91050
   A60        1.90908   0.00002   0.00003   0.00004   0.00006   1.90915
   A61        1.85673  -0.00001  -0.00018  -0.00001  -0.00018   1.85655
   A62        2.31184  -0.00006  -0.00020   0.00007  -0.00011   2.31173
   A63        2.14403   0.00006   0.00018   0.00000   0.00018   2.14421
   A64        1.82719   0.00000   0.00001  -0.00007  -0.00006   1.82713
   A65        1.91143   0.00002   0.00007   0.00002   0.00010   1.91153
   A66        2.25033  -0.00003  -0.00006  -0.00008  -0.00014   2.25019
   A67        2.12113   0.00001  -0.00002   0.00007   0.00005   2.12118
   A68        1.90708   0.00003  -0.00007   0.00013   0.00007   1.90715
   A69        2.18961   0.00000   0.00010   0.00005   0.00015   2.18976
   A70        2.18642  -0.00004  -0.00004  -0.00018  -0.00022   2.18619
   A71        1.90543  -0.00004   0.00010  -0.00010   0.00000   1.90543
   A72        2.19946   0.00003  -0.00028   0.00012  -0.00015   2.19931
   A73        2.17820   0.00001   0.00018  -0.00002   0.00016   2.17835
   A74        1.87364  -0.00002  -0.00011   0.00001  -0.00011   1.87353
   A75        2.20583  -0.00006  -0.00145  -0.00085  -0.00232   2.20351
   A76        2.20348   0.00008   0.00163   0.00088   0.00251   2.20599
   A77        1.94013  -0.00001  -0.00002   0.00003   0.00002   1.94015
   A78        1.94152   0.00000   0.00010  -0.00007   0.00005   1.94158
   A79        1.92396   0.00001   0.00000   0.00003   0.00003   1.92399
   A80        1.89265   0.00000   0.00000   0.00002   0.00003   1.89268
   A81        1.87987   0.00000  -0.00011   0.00003  -0.00011   1.87976
   A82        1.88363  -0.00001   0.00003  -0.00005  -0.00003   1.88360
   A83        1.95006   0.00003  -0.00006   0.00014   0.00004   1.95010
   A84        1.90989  -0.00001   0.00015  -0.00013   0.00002   1.90991
   A85        1.90727   0.00000  -0.00014   0.00004  -0.00007   1.90720
   A86        1.91825  -0.00001   0.00003   0.00002   0.00006   1.91831
   A87        1.91833   0.00000   0.00002  -0.00002   0.00002   1.91835
   A88        1.85772   0.00000  -0.00001  -0.00007  -0.00009   1.85763
   A89        2.28410  -0.00001  -0.00002  -0.00006  -0.00008   2.28402
   A90        2.17015   0.00003   0.00004   0.00010   0.00015   2.17029
   A91        1.82893  -0.00002  -0.00003  -0.00005  -0.00007   1.82887
   A92        1.91352   0.00002   0.00007   0.00002   0.00008   1.91360
   A93        2.24822  -0.00001  -0.00012  -0.00003  -0.00014   2.24808
   A94        2.12133  -0.00001   0.00005   0.00001   0.00007   2.12140
   A95        1.90026   0.00001   0.00001   0.00007   0.00007   1.90033
   A96        2.19313  -0.00001  -0.00002  -0.00004  -0.00005   2.19308
   A97        2.18979   0.00000   0.00002  -0.00003  -0.00001   2.18978
   A98        1.90942  -0.00002  -0.00005  -0.00002  -0.00007   1.90935
   A99        2.19728   0.00004   0.00017   0.00010   0.00027   2.19755
   A100       2.17647  -0.00002  -0.00012  -0.00007  -0.00019   2.17628
   A101       1.87263   0.00000   0.00001  -0.00002  -0.00001   1.87262
   A102       2.19180   0.00021   0.00200  -0.00008   0.00192   2.19373
   A103       2.21676  -0.00021  -0.00227   0.00014  -0.00217   2.21459
   A104       1.76249   0.00031   0.00420   0.00095   0.00515   1.76763
   A105       2.00373  -0.00020  -0.00051  -0.00071  -0.00126   2.00247
   A106       2.29046  -0.00014   0.00076   0.00146   0.00219   2.29265
   A107       2.12958   0.00001   0.00024  -0.00014   0.00008   2.12965
   A108       2.12728   0.00004   0.00010   0.00000   0.00012   2.12740
   A109       2.02616  -0.00004  -0.00033   0.00015  -0.00017   2.02599
   A110       1.92999  -0.00003   0.00042  -0.00220  -0.00171   1.92827
   A111       2.14148   0.00002   0.00015   0.00006   0.00013   2.14162
   A112       2.07119   0.00002  -0.00023   0.00018  -0.00003   2.07115
   A113       2.07043  -0.00004   0.00002  -0.00021  -0.00018   2.07025
   A114       1.98393  -0.00004  -0.00055   0.00002  -0.00052   1.98341
   A115       1.89052  -0.00008   0.00001  -0.00034  -0.00033   1.89019
   A116       1.91648  -0.00003  -0.00034   0.00000  -0.00036   1.91612
   A117       1.83535   0.00009   0.00118   0.00011   0.00128   1.83663
   A118       1.93793   0.00002  -0.00064   0.00009  -0.00054   1.93739
   A119       1.89563   0.00005   0.00046   0.00013   0.00060   1.89622
   A120       2.11120  -0.00002   0.00081  -0.00031   0.00059   2.11179
   A121       2.02882   0.00009  -0.00047   0.00004  -0.00048   2.02834
   A122       2.14239  -0.00007  -0.00033   0.00032  -0.00006   2.14233
   A123       2.04713  -0.00001  -0.00104  -0.00068  -0.00168   2.04545
   A124       2.06317   0.00000   0.00016  -0.00006   0.00010   2.06327
   A125       2.16396  -0.00002   0.00008  -0.00001   0.00007   2.16403
   A126       2.04364   0.00001  -0.00030  -0.00005  -0.00035   2.04329
   A127       1.92122   0.00001  -0.00006   0.00011   0.00004   1.92127
   A128       1.89156   0.00002   0.00007   0.00004   0.00011   1.89167
   A129       1.91081   0.00009   0.00019   0.00001   0.00020   1.91101
   A130       1.91055   0.00000  -0.00010   0.00006  -0.00004   1.91051
   A131       1.92210  -0.00008  -0.00010  -0.00022  -0.00032   1.92179
   A132       1.90726  -0.00003   0.00000   0.00001   0.00001   1.90728
   A133       1.90318  -0.00003   0.00017  -0.00006   0.00011   1.90329
   A134       1.90494   0.00000  -0.00024   0.00014  -0.00010   1.90484
   A135       1.97844   0.00000  -0.00020  -0.00004  -0.00024   1.97819
   A136       1.87320   0.00002   0.00017   0.00008   0.00025   1.87345
   A137       1.89598   0.00002   0.00039  -0.00013   0.00026   1.89624
   A138       1.90524  -0.00002  -0.00027   0.00002  -0.00025   1.90499
   A139       1.87302   0.00009   0.00082   0.00251   0.00345   1.87647
   A140       1.60765  -0.00006  -0.00012   0.00037   0.00032   1.60797
   A141       1.70937  -0.00002  -0.00048  -0.00054  -0.00114   1.70823
   A142       3.07880  -0.00004   0.00014   0.00051   0.00082   3.07962
   A143       1.79467  -0.00006  -0.00141   0.00087  -0.00074   1.79393
   A144       1.62191  -0.00009  -0.00071  -0.00029  -0.00093   1.62098
   A145       1.58203   0.00000  -0.00076   0.00022  -0.00054   1.58149
   A146       1.31207  -0.00007  -0.00071  -0.00200  -0.00259   1.30948
   A147       1.48570   0.00003   0.00071   0.00080   0.00166   1.48735
   A148       1.50618   0.00007   0.00055  -0.00020   0.00034   1.50652
   A149       1.47547   0.00004  -0.00006  -0.00070  -0.00090   1.47458
   A150       1.47961   0.00005   0.00126  -0.00028   0.00098   1.48059
   A151       1.30432   0.00003   0.00130  -0.00141  -0.00019   1.30413
   A152       3.09049   0.00000   0.00070  -0.00049   0.00020   3.09069
   A153       3.66769   0.00004  -0.00059   0.00337   0.00271   3.67040
   A154       3.31701  -0.00008  -0.00060  -0.00017  -0.00081   3.31620
   A155       3.33828  -0.00004  -0.00223   0.00003  -0.00221   3.33607
   A156       3.13440   0.00005   0.00016   0.00015   0.00027   3.13467
   A157       3.26208  -0.00010  -0.00153   0.00040  -0.00108   3.26101
    D1        3.12597   0.00001   0.00011   0.00000   0.00011   3.12608
    D2        1.02329  -0.00001   0.00003  -0.00009  -0.00006   1.02323
    D3       -1.00375   0.00000   0.00005  -0.00008  -0.00005  -1.00380
    D4        1.03604   0.00001   0.00017   0.00001   0.00021   1.03625
    D5       -1.06664   0.00000   0.00008  -0.00008   0.00004  -1.06660
    D6       -3.09368   0.00000   0.00011  -0.00007   0.00005  -3.09363
    D7       -1.06832   0.00001   0.00005   0.00004   0.00008  -1.06824
    D8        3.11218  -0.00001  -0.00003  -0.00004  -0.00008   3.11210
    D9        1.08514   0.00000   0.00000  -0.00004  -0.00007   1.08507
   D10       -1.89711  -0.00003   0.00051   0.00068   0.00118  -1.89593
   D11        1.20806  -0.00001   0.00040   0.00139   0.00177   1.20982
   D12        0.21788  -0.00001   0.00066   0.00068   0.00135   0.21922
   D13       -2.96014   0.00001   0.00056   0.00139   0.00193  -2.95821
   D14        2.23929  -0.00001   0.00061   0.00077   0.00139   2.24067
   D15       -0.93873   0.00002   0.00050   0.00148   0.00197  -0.93676
   D16        3.10805   0.00000   0.00012   0.00018   0.00027   3.10832
   D17       -0.04077   0.00000   0.00004   0.00032   0.00036  -0.04041
   D18       -0.00191  -0.00002   0.00022  -0.00043  -0.00024  -0.00215
   D19        3.13245  -0.00002   0.00014  -0.00029  -0.00015   3.13230
   D20       -3.11501   0.00002  -0.00008   0.00007   0.00002  -3.11499
   D21        0.03192   0.00000  -0.00029   0.00009  -0.00018   0.03174
   D22       -0.00135   0.00004  -0.00017   0.00062   0.00047  -0.00089
   D23       -3.13761   0.00002  -0.00037   0.00063   0.00026  -3.13735
   D24        0.00452  -0.00001  -0.00019   0.00009  -0.00008   0.00444
   D25       -3.06642   0.00001  -0.00150   0.00073  -0.00073  -3.06715
   D26       -3.13040  -0.00001  -0.00011  -0.00004  -0.00016  -3.13057
   D27        0.08184   0.00001  -0.00142   0.00060  -0.00082   0.08103
   D28        0.00432  -0.00004   0.00005  -0.00060  -0.00055   0.00377
   D29       -3.13405   0.00000  -0.00014  -0.00002  -0.00017  -3.13422
   D30        3.14055  -0.00003   0.00026  -0.00061  -0.00034   3.14021
   D31        0.00219   0.00001   0.00006  -0.00003   0.00003   0.00222
   D32       -0.00537   0.00003   0.00008   0.00031   0.00038  -0.00498
   D33        3.06562   0.00002   0.00131  -0.00034   0.00096   3.06658
   D34        3.13291  -0.00001   0.00028  -0.00028   0.00000   3.13291
   D35       -0.07929  -0.00002   0.00151  -0.00093   0.00058  -0.07871
   D36        1.70718   0.00003   0.00035  -0.00208  -0.00178   1.70540
   D37       -2.94012  -0.00008  -0.00034  -0.00213  -0.00245  -2.94257
   D38        0.08098   0.00002   0.00119  -0.00253  -0.00138   0.07961
   D39       -2.24676   0.00001   0.01391   0.01697   0.03084  -2.21592
   D40       -1.42723  -0.00002   0.00019  -0.00223  -0.00205  -1.42928
   D41       -1.34989   0.00004  -0.00117  -0.00132  -0.00252  -1.35241
   D42        0.28600  -0.00007  -0.00186  -0.00136  -0.00319   0.28281
   D43       -2.97608   0.00003  -0.00034  -0.00177  -0.00212  -2.97820
   D44        0.97936   0.00003   0.01239   0.01774   0.03010   1.00946
   D45        1.79889  -0.00001  -0.00133  -0.00147  -0.00279   1.79611
   D46        1.09324  -0.00001   0.00043   0.00005   0.00048   1.09372
   D47       -3.07435   0.00000   0.00040   0.00009   0.00050  -3.07385
   D48       -1.02258   0.00000   0.00037   0.00007   0.00045  -1.02213
   D49       -1.01170   0.00000   0.00052   0.00016   0.00067  -1.01103
   D50        1.10390   0.00001   0.00049   0.00020   0.00068   1.10458
   D51       -3.12751   0.00001   0.00046   0.00018   0.00063  -3.12688
   D52       -3.10035   0.00000   0.00050   0.00010   0.00060  -3.09976
   D53       -0.98475   0.00000   0.00047   0.00014   0.00061  -0.98414
   D54        1.06702   0.00000   0.00044   0.00011   0.00056   1.06758
   D55       -1.05491  -0.00001  -0.00021   0.00104   0.00084  -1.05407
   D56        1.06579   0.00000  -0.00048   0.00094   0.00046   1.06625
   D57       -3.13464   0.00000  -0.00023   0.00112   0.00089  -3.13375
   D58        3.10078   0.00000  -0.00009   0.00099   0.00091   3.10168
   D59       -1.06170   0.00000  -0.00037   0.00089   0.00052  -1.06118
   D60        1.02105   0.00001  -0.00011   0.00106   0.00095   1.02200
   D61        1.07036  -0.00001  -0.00008   0.00103   0.00095   1.07131
   D62       -3.09212   0.00000  -0.00035   0.00092   0.00057  -3.09155
   D63       -1.00937   0.00000  -0.00010   0.00110   0.00100  -1.00837
   D64       -0.96395  -0.00001  -0.00535  -0.00120  -0.00656  -0.97050
   D65        2.13341   0.00002  -0.00582  -0.00159  -0.00744   2.12597
   D66       -3.10425   0.00000  -0.00483  -0.00105  -0.00588  -3.11013
   D67       -0.00690   0.00003  -0.00530  -0.00145  -0.00676  -0.01366
   D68        1.12437  -0.00002  -0.00542  -0.00133  -0.00675   1.11762
   D69       -2.06147   0.00001  -0.00589  -0.00173  -0.00763  -2.06909
   D70       -2.99552  -0.00005   0.00175   0.00057   0.00233  -2.99319
   D71        0.10230  -0.00002   0.00128   0.00018   0.00146   0.10376
   D72       -0.02774   0.00005  -0.00141  -0.00081  -0.00229  -0.03003
   D73        2.29636   0.00000   0.00541   0.00074   0.00619   2.30255
   D74       -1.06173   0.00000   0.00058   0.00083   0.00144  -1.06029
   D75        1.06846   0.00000   0.00061   0.00090   0.00153   1.06999
   D76        3.09078   0.00000   0.00045   0.00089   0.00135   3.09213
   D77        3.14070   0.00000   0.00048   0.00069   0.00117  -3.14132
   D78       -1.01230   0.00000   0.00051   0.00076   0.00126  -1.01104
   D79        1.01002   0.00000   0.00035   0.00075   0.00108   1.01110
   D80        1.04837   0.00000   0.00058   0.00090   0.00148   1.04985
   D81       -3.10463   0.00000   0.00061   0.00097   0.00158  -3.10306
   D82       -1.08231   0.00000   0.00045   0.00096   0.00140  -1.08091
   D83        0.29410  -0.00001  -0.00746  -0.01021  -0.01770   0.27641
   D84       -2.86683  -0.00002  -0.00710  -0.01010  -0.01723  -2.88406
   D85       -1.83187  -0.00002  -0.00756  -0.01035  -0.01791  -1.84979
   D86        1.29038  -0.00003  -0.00720  -0.01024  -0.01745   1.27293
   D87        2.42326  -0.00002  -0.00734  -0.01037  -0.01770   2.40556
   D88       -0.73767  -0.00003  -0.00697  -0.01026  -0.01724  -0.75491
   D89        3.12761   0.00004   0.00058   0.00087   0.00143   3.12904
   D90        0.01246   0.00000   0.00080   0.00058   0.00138   0.01383
   D91        0.00282   0.00005   0.00026   0.00078   0.00102   0.00384
   D92       -3.11234   0.00001   0.00048   0.00048   0.00097  -3.11137
   D93       -3.12823  -0.00003  -0.00026  -0.00107  -0.00130  -3.12953
   D94        0.00063  -0.00002  -0.00062  -0.00089  -0.00150  -0.00087
   D95       -0.00138  -0.00004   0.00002  -0.00098  -0.00095  -0.00233
   D96        3.12748  -0.00003  -0.00034  -0.00080  -0.00114   3.12633
   D97       -0.00328  -0.00003  -0.00045  -0.00030  -0.00073  -0.00401
   D98       -3.12274  -0.00007  -0.00328  -0.00209  -0.00532  -3.12806
   D99        3.11419   0.00000  -0.00065  -0.00003  -0.00069   3.11350
   D100      -0.00527  -0.00003  -0.00348  -0.00182  -0.00528  -0.01055
   D101      -0.00062   0.00002  -0.00030   0.00084   0.00053  -0.00009
   D102      -3.12797   0.00001  -0.00005   0.00042   0.00035  -3.12762
   D103      -3.12950   0.00001   0.00005   0.00066   0.00072  -3.12878
   D104       0.02633   0.00000   0.00030   0.00024   0.00054   0.02687
   D105       0.00235   0.00000   0.00046  -0.00033   0.00012   0.00247
   D106       3.12185   0.00004   0.00322   0.00142   0.00464   3.12648
   D107       3.12992   0.00002   0.00021   0.00008   0.00029   3.13021
   D108      -0.03377   0.00005   0.00297   0.00184   0.00481  -0.02896
   D109      -0.01777   0.00001   0.00314   0.00282   0.00605  -0.01173
   D110      -1.64319   0.00010   0.00342   0.00235   0.00577  -1.63742
   D111       1.70177   0.00000   0.00246   0.00246   0.00488   1.70665
   D112      -3.11223   0.00004   0.00255   0.00160   0.00400  -3.10823
   D113      -3.13316  -0.00002  -0.00017   0.00071   0.00065  -3.13251
   D114       1.52461   0.00006   0.00011   0.00025   0.00037   1.52498
   D115      -1.41362  -0.00004  -0.00085   0.00036  -0.00051  -1.41413
   D116       0.05557   0.00001  -0.00076  -0.00050  -0.00140   0.05417
   D117      -1.06182   0.00000  -0.00049   0.00025  -0.00027  -1.06209
   D118       3.09284   0.00000  -0.00060   0.00022  -0.00039   3.09245
   D119       1.06501   0.00001  -0.00060   0.00035  -0.00026   1.06475
   D120       1.04927   0.00000  -0.00044   0.00026  -0.00019   1.04908
   D121      -1.07925   0.00000  -0.00055   0.00022  -0.00031  -1.07957
   D122      -3.10708   0.00001  -0.00054   0.00036  -0.00018  -3.10727
   D123       3.13812  -0.00001  -0.00034   0.00017  -0.00017   3.13795
   D124       1.00960  -0.00001  -0.00045   0.00013  -0.00029   1.00930
   D125      -1.01824   0.00000  -0.00045   0.00027  -0.00016  -1.01840
   D126       0.12323  -0.00001   0.00283  -0.00064   0.00221   0.12544
   D127      -3.02127  -0.00001   0.00284  -0.00160   0.00127  -3.01999
   D128       2.24694  -0.00002   0.00301  -0.00069   0.00232   2.24925
   D129      -0.89756  -0.00001   0.00302  -0.00165   0.00138  -0.89618
   D130      -1.99722  -0.00002   0.00303  -0.00077   0.00226  -1.99496
   D131       1.14147  -0.00002   0.00304  -0.00174   0.00132   1.14279
   D132      -3.13976  -0.00003  -0.00072   0.00022  -0.00048  -3.14024
   D133       0.01813  -0.00001  -0.00073  -0.00013  -0.00086   0.01727
   D134       0.00431  -0.00003  -0.00073   0.00104   0.00033   0.00463
   D135      -3.12098  -0.00001  -0.00074   0.00069  -0.00006  -3.12104
   D136       3.13983   0.00000   0.00060  -0.00074  -0.00016   3.13967
   D137       0.00042   0.00000  -0.00043   0.00009  -0.00035   0.00008
   D138      -0.00403   0.00001   0.00061  -0.00149  -0.00090  -0.00492
   D139       3.13975   0.00001  -0.00042  -0.00066  -0.00108   3.13867
   D140      -0.00305   0.00004   0.00060  -0.00021   0.00037  -0.00268
   D141       3.07452   0.00003  -0.00408   0.00039  -0.00373   3.07079
   D142       3.12364   0.00003   0.00061   0.00011   0.00072   3.12436
   D143      -0.08197   0.00002  -0.00407   0.00071  -0.00338  -0.08535
   D144       0.00230   0.00002  -0.00026   0.00143   0.00117   0.00347
   D145      -3.13420  -0.00002  -0.00039   0.00005  -0.00032  -3.13452
   D146      -3.14147   0.00002   0.00076   0.00060   0.00136  -3.14011
   D147       0.00522  -0.00002   0.00064  -0.00077  -0.00014   0.00508
   D148       0.00042  -0.00004  -0.00020  -0.00075  -0.00094  -0.00052
   D149      -3.07597  -0.00005   0.00437  -0.00135   0.00303  -3.07294
   D150       3.13699   0.00000  -0.00007   0.00060   0.00053   3.13753
   D151       0.06061  -0.00001   0.00450   0.00001   0.00450   0.06511
   D152      -1.39676  -0.00005   0.00067  -0.00060  -0.00004  -1.39680
   D153       0.47886   0.00004   0.00145   0.00192   0.00339   0.48225
   D154       1.78510  -0.00002   0.00086   0.00000   0.00100   1.78610
   D155       3.09357   0.00000   0.00208  -0.00144   0.00071   3.09428
   D156       1.66827  -0.00005  -0.00480   0.00011  -0.00482   1.66345
   D157      -2.73930   0.00004  -0.00402   0.00263  -0.00139  -2.74069
   D158      -1.43306  -0.00002  -0.00461   0.00071  -0.00378  -1.43684
   D159      -0.12459   0.00000  -0.00339  -0.00073  -0.00407  -0.12866
   D160       1.84755   0.00015   0.00902   0.00290   0.01206   1.85961
   D161      -0.03015   0.00006   0.00834   0.00037   0.00871  -0.02143
   D162      -1.33988   0.00013   0.00900   0.00243   0.01130  -1.32858
   D163      -2.65086   0.00010   0.00778   0.00378   0.01150  -2.63936
   D164      -0.47672   0.00007   0.00049   0.00007   0.00071  -0.47600
   D165      -2.35442  -0.00002  -0.00019  -0.00246  -0.00263  -2.35705
   D166       2.61904   0.00005   0.00047  -0.00040  -0.00005   2.61899
   D167       1.30805   0.00003  -0.00075   0.00095   0.00016   1.30821
   D168       0.89606   0.00000   0.00012  -0.00109  -0.00091   0.89515
   D169      -2.26586   0.00004   0.00120  -0.00055   0.00070  -2.26516
   D170       0.03106   0.00007   0.00330   0.00079   0.00411   0.03518
   D171      -3.12494   0.00004  -0.00391   0.00257  -0.00131  -3.12625
   D172      -3.09131   0.00004   0.00228   0.00028   0.00259  -3.08872
   D173       0.03587   0.00000  -0.00493   0.00207  -0.00284   0.03304
   D174      -1.13926  -0.00001  -0.00127  -0.00326  -0.00454  -1.14379
   D175       0.90205   0.00000  -0.00111  -0.00313  -0.00423   0.89782
   D176       3.02955  -0.00002  -0.00176  -0.00303  -0.00479   3.02476
   D177       1.98314   0.00002  -0.00025  -0.00276  -0.00301   1.98013
   D178      -2.25873   0.00003  -0.00009  -0.00262  -0.00271  -2.26144
   D179      -0.13124   0.00001  -0.00074  -0.00252  -0.00326  -0.13450
   D180       0.59394  -0.00002  -0.01602  -0.01946  -0.03546   0.55848
   D181       2.93623  -0.00002  -0.00265  -0.00064  -0.00328   2.93296
   D182       1.28974   0.00007  -0.00177  -0.00033  -0.00213   1.28761
   D183      -1.73917  -0.00003  -0.00329  -0.00002  -0.00332  -1.74249
   D184      -0.23715   0.00001  -0.00200  -0.00001  -0.00205  -0.23920
   D185      -1.76236  -0.00006   0.00000  -0.00355  -0.00355  -1.76591
   D186       0.27059  -0.00002   0.00115  -0.00364  -0.00248   0.26810
   D187       2.33812  -0.00004   0.00152  -0.00368  -0.00216   2.33596
   D188       1.39364  -0.00002   0.00720  -0.00534   0.00187   1.39551
   D189      -2.85660   0.00001   0.00835  -0.00543   0.00294  -2.85367
   D190      -0.78907   0.00000   0.00872  -0.00547   0.00326  -0.78581
   D191       0.78891  -0.00001  -0.00513   0.00028  -0.00483   0.78408
   D192      -2.39404   0.00000  -0.00495   0.00167  -0.00327  -2.39730
   D193      -1.27605   0.00005  -0.00561   0.00063  -0.00497  -1.28102
   D194       1.82418   0.00007  -0.00543   0.00201  -0.00341   1.82078
   D195       2.96010  -0.00007  -0.00652   0.00036  -0.00614   2.95396
   D196      -0.22285  -0.00005  -0.00633   0.00175  -0.00458  -0.22743
   D197       1.25763  -0.00002   0.00098   0.00223   0.00321   1.26083
   D198      -1.83986  -0.00004   0.00079   0.00075   0.00155  -1.83831
   D199       0.00109  -0.00006  -0.00241  -0.00104  -0.00345  -0.00236
   D200      -2.96662  -0.00003  -0.00201  -0.00023  -0.00223  -2.96885
   D201       3.10051  -0.00004  -0.00219   0.00036  -0.00184   3.09867
   D202       0.13280  -0.00001  -0.00179   0.00117  -0.00062   0.13218
   D203       1.96124   0.00006   0.00096  -0.00176  -0.00097   1.96027
   D204      -2.72802   0.00002   0.00101  -0.00148  -0.00052  -2.72854
   D205       0.26871   0.00006   0.00110  -0.00108  -0.00006   0.26864
   D206      -1.22791   0.00003   0.00160  -0.00053   0.00112  -1.22679
   D207      -2.29311  -0.00002   0.00250   0.00132   0.00382  -2.28929
   D208      -0.20410  -0.00001   0.00239   0.00147   0.00386  -0.20024
   D209       1.87484   0.00002   0.00254   0.00151   0.00405   1.87890
   D210       1.02058   0.00001   0.00286   0.00212   0.00498   1.02556
   D211       3.10959   0.00002   0.00274   0.00228   0.00502   3.11461
   D212      -1.09465   0.00005   0.00290   0.00232   0.00522  -1.08944
         Item               Value     Threshold  Converged?
 Maximum Force            0.000383     0.000450     YES
 RMS     Force            0.000051     0.000300     YES
 Maximum Displacement     0.053365     0.001800     NO 
 RMS     Displacement     0.007729     0.001200     NO 
 Predicted change in Energy=-5.198994D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.611412    3.240565   -2.293569
      2          6           0        4.057139    1.920763   -2.893822
      3          6           0        2.659759    1.599016   -2.441669
      4          6           0        2.158340    0.629684   -1.584497
      5          7           0        1.538147    2.343310   -2.839939
      6          6           0        0.423382    1.816595   -2.230355
      7          7           0        0.767235    0.776639   -1.457692
      8          6           0        5.416513    0.771544    0.696107
      9          6           0        5.908298   -0.386951    1.590697
     10          6           0        5.282279   -1.754352    1.211506
     11          6           0        3.769749   -1.710400    1.348459
     12          8           0        3.188826   -1.381924    2.416647
     13          8           0        3.079436   -1.999474    0.214183
     14          6           0        0.128329    4.826628    3.039940
     15          6           0       -0.478381    3.688076    3.889039
     16          6           0       -0.757391    2.440213    3.092637
     17          6           0       -0.331608    2.011737    1.844606
     18          7           0       -1.572040    1.398919    3.567933
     19          6           0       -1.622785    0.397626    2.628025
     20          7           0       -0.878101    0.748301    1.570860
     21          6           0       -4.361728    4.151113   -0.958054
     22          6           0       -4.789584    2.945722   -1.823482
     23          6           0       -3.846955    1.784537   -1.665873
     24          6           0       -2.782657    1.592882   -0.801940
     25          7           0       -3.903251    0.607635   -2.432351
     26          6           0       -2.896017   -0.236325   -2.026602
     27          7           0       -2.204245    0.340665   -1.038619
     28          1           0        5.635462    3.416456   -2.643581
     29          1           0        4.627067    3.192138   -1.199097
     30          1           0        4.004987    4.107424   -2.588589
     31          1           0        4.707290    1.089822   -2.599835
     32          1           0        4.096794    1.973449   -3.991934
     33          1           0        2.695728   -0.149522   -1.067822
     34          1           0        1.550220    3.132122   -3.473678
     35          1           0       -0.574435    2.198287   -2.370517
     36          1           0        4.334642    0.921769    0.803265
     37          1           0        5.635038    0.569841   -0.362060
     38          1           0        5.915158    1.710376    0.970558
     39          1           0        7.001245   -0.472099    1.518650
     40          1           0        5.666011   -0.170032    2.638529
     41          1           0        5.542490   -2.035394    0.185670
     42          1           0        5.668083   -2.527263    1.889814
     43          1           0        1.087302    4.525097    2.600927
     44          1           0        0.311603    5.707635    3.664909
     45          1           0       -0.547570    5.120063    2.227170
     46          1           0        0.209174    3.450177    4.714366
     47          1           0       -1.411098    4.040635    4.354221
     48          1           0        0.331251    2.501371    1.150566
     49          1           0       -2.039009    1.381689    4.465984
     50          1           0       -2.181480   -0.523387    2.710615
     51          1           0       -4.355636    3.891247    0.107394
     52          1           0       -3.360693    4.503782   -1.234934
     53          1           0       -5.061738    4.982745   -1.094096
     54          1           0       -4.834715    3.251036   -2.879538
     55          1           0       -5.809134    2.641385   -1.543613
     56          1           0       -2.410407    2.248810   -0.035139
     57          1           0       -4.573857    0.412173   -3.165139
     58          1           0       -2.684983   -1.210322   -2.435139
     59          8           0        0.784014   -1.401672    0.759783
     60          1           0        0.956893   -1.128684    1.686691
     61          1           0        1.994127   -1.791452    0.373694
     62          6           0       -3.274258   -3.195670    1.095231
     63          8           0       -2.789460   -2.254222    1.777943
     64          7           0       -2.479082   -4.068138    0.386297
     65          6           0       -1.020880   -3.998465    0.403926
     66          6           0       -0.421752   -3.328476   -0.839846
     67          8           0       -0.915133   -2.245436   -1.306282
     68          7           0        0.670298   -3.921670   -1.369652
     69          1           0       -0.716687   -3.366450    1.246174
     70          1           0       -0.602861   -5.002274    0.549737
     71          1           0       -2.923235   -4.798706   -0.156444
     72          1           0        1.026166   -4.759716   -0.921364
     73          6           0        1.504625   -3.319674   -2.425324
     74          1           0        1.675968   -4.044650   -3.228520
     75          1           0        0.979259   -2.450640   -2.825709
     76          1           0        2.460815   -2.998769   -1.997167
     77          6           0       -4.771847   -3.449012    1.025608
     78          1           0       -5.130536   -3.748764    2.017248
     79          1           0       -5.281791   -2.516619    0.762226
     80          1           0       -5.047534   -4.225480    0.304038
     81         29           0       -0.562188   -0.379012   -0.138589
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0940723      0.0735996      0.0624753
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5142.2311374058 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33909 LenP2D=  122901.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.000717    0.000560   -0.001683 Ang=  -0.22 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7521 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47926887     A.U. after   16 cycles
            NFock= 16  Conv=0.25D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33909 LenP2D=  122901.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000019938    0.000020540    0.000002086
      3        6          -0.000035516    0.000021015    0.000039545
      4        6          -0.000029946   -0.000068324   -0.000072837
      5        7           0.000032090   -0.000001739   -0.000002229
      6        6           0.000048987   -0.000078188    0.000070443
      7        7          -0.000073027    0.000394857   -0.000179478
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000777    0.000003938    0.000010599
     10        6          -0.000033919    0.000046528   -0.000015518
     11        6           0.000072287   -0.000081371    0.000001809
     12        8          -0.000012772    0.000040488   -0.000018571
     13        8          -0.000081026    0.000010788   -0.000008856
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000011481    0.000009810   -0.000006925
     16        6          -0.000069274    0.000001224   -0.000008261
     17        6           0.000085328   -0.000055700   -0.000024708
     18        7           0.000035950    0.000004367   -0.000029804
     19        6           0.000072756   -0.000022640    0.000108950
     20        7          -0.000108130    0.000041915    0.000037947
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000014630    0.000013767    0.000040749
     23        6           0.000093481    0.000047393    0.000109993
     24        6          -0.000002714   -0.000021384   -0.000058698
     25        7          -0.000047429    0.000013267   -0.000033247
     26        6           0.000079454    0.000067851    0.000022127
     27        7          -0.000143017   -0.000213402   -0.000058238
     28        1           0.000013558    0.000007972    0.000002120
     29        1           0.000005150    0.000005229   -0.000003348
     30        1           0.000009282    0.000002576   -0.000002432
     31        1          -0.000005705   -0.000003613    0.000004488
     32        1           0.000005483   -0.000011396    0.000001804
     33        1          -0.000002704    0.000015908   -0.000001653
     34        1           0.000001960    0.000009550   -0.000011147
     35        1          -0.000005622    0.000011921   -0.000018681
     36        1           0.000002202    0.000000847   -0.000000898
     37        1           0.000005491    0.000007014   -0.000000870
     38        1           0.000004305   -0.000002844   -0.000003652
     39        1          -0.000001745   -0.000005251    0.000004448
     40        1          -0.000004095    0.000002009   -0.000002921
     41        1          -0.000000872   -0.000003110    0.000000099
     42        1           0.000005440   -0.000005394   -0.000001388
     43        1          -0.000004617   -0.000004726    0.000002414
     44        1          -0.000003087    0.000000531    0.000006646
     45        1           0.000000790    0.000009503    0.000011467
     46        1           0.000013724    0.000006562    0.000014860
     47        1           0.000014007   -0.000022523   -0.000012382
     48        1          -0.000007529   -0.000011697   -0.000001666
     49        1          -0.000005497    0.000018931    0.000005785
     50        1           0.000003451    0.000000249   -0.000027449
     51        1          -0.000003195    0.000000869   -0.000011468
     52        1          -0.000005320   -0.000004864   -0.000005816
     53        1          -0.000007960    0.000004644   -0.000009174
     54        1          -0.000020666   -0.000011545   -0.000002387
     55        1           0.000010384    0.000002120   -0.000024786
     56        1          -0.000031451   -0.000021566   -0.000013235
     57        1          -0.000016595   -0.000014892   -0.000020408
     58        1          -0.000013318    0.000001431    0.000001959
     59        8          -0.000357990    0.000203411   -0.000163797
     60        1           0.000238857   -0.000034652    0.000065600
     61        1           0.000162788   -0.000133413    0.000042727
     62        6           0.000080076    0.000260649   -0.000278409
     63        8          -0.000222458   -0.000033605    0.000110029
     64        7           0.000309052   -0.000126287    0.000238308
     65        6          -0.000344096   -0.000047716    0.000026181
     66        6           0.000062179    0.000187377    0.000009737
     67        8          -0.000091119   -0.000141890    0.000020899
     68        7           0.000004546    0.000010837   -0.000140074
     69        1           0.000106924   -0.000018860   -0.000048506
     70        1           0.000050146   -0.000000583    0.000031258
     71        1          -0.000026747   -0.000031328   -0.000075807
     72        1          -0.000019303   -0.000020997    0.000047467
     73        6           0.000087169   -0.000014338    0.000092705
     74        1          -0.000032062    0.000003906   -0.000005009
     75        1          -0.000014699   -0.000010276    0.000005030
     76        1          -0.000032263    0.000002711   -0.000040172
     77        6          -0.000049595   -0.000002231    0.000026616
     78        1          -0.000007605   -0.000004977   -0.000010800
     79        1          -0.000004757    0.000005938   -0.000012342
     80        1           0.000011811    0.000011759    0.000005205
     81       29           0.000268125   -0.000216413    0.000231916
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000394857 RMS     0.000079685

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000225012 RMS     0.000032731
 Search for a local minimum.
 Step number  36 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   31   32   33   34   35
                                                     36
 DE= -1.73D-05 DEPred=-5.20D-06 R= 3.34D+00
 TightC=F SS=  1.41D+00  RLast= 8.34D-02 DXNew= 3.4241D+00 2.5024D-01
 Trust test= 3.34D+00 RLast= 8.34D-02 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00033   0.00113   0.00191   0.00230   0.00230
     Eigenvalues ---    0.00230   0.00232   0.00258   0.00303   0.00405
     Eigenvalues ---    0.00479   0.00602   0.00623   0.00737   0.00832
     Eigenvalues ---    0.00883   0.01011   0.01210   0.01278   0.01324
     Eigenvalues ---    0.01409   0.01432   0.01450   0.01572   0.01736
     Eigenvalues ---    0.01805   0.01828   0.01841   0.01854   0.01921
     Eigenvalues ---    0.01953   0.02007   0.02042   0.02095   0.02185
     Eigenvalues ---    0.02257   0.02266   0.02309   0.02391   0.02407
     Eigenvalues ---    0.02584   0.02714   0.02850   0.02906   0.02966
     Eigenvalues ---    0.03495   0.03560   0.03929   0.03961   0.04050
     Eigenvalues ---    0.04175   0.04356   0.04536   0.04709   0.04776
     Eigenvalues ---    0.05144   0.05251   0.05380   0.05380   0.05382
     Eigenvalues ---    0.05389   0.05416   0.05431   0.05479   0.05513
     Eigenvalues ---    0.05522   0.05528   0.05532   0.05719   0.05911
     Eigenvalues ---    0.06356   0.06852   0.07076   0.07458   0.07470
     Eigenvalues ---    0.07627   0.07673   0.08004   0.08301   0.08393
     Eigenvalues ---    0.08858   0.09090   0.09245   0.09453   0.09529
     Eigenvalues ---    0.10359   0.10886   0.11813   0.12009   0.12185
     Eigenvalues ---    0.12517   0.12579   0.12822   0.12871   0.12998
     Eigenvalues ---    0.13318   0.13327   0.13950   0.14579   0.15847
     Eigenvalues ---    0.15903   0.15941   0.15954   0.15988   0.15992
     Eigenvalues ---    0.15997   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16002   0.16003   0.16004   0.16004   0.16009
     Eigenvalues ---    0.16011   0.16019   0.16028   0.16032   0.16041
     Eigenvalues ---    0.16130   0.16182   0.16240   0.16407   0.16729
     Eigenvalues ---    0.17319   0.18114   0.18725   0.19999   0.21172
     Eigenvalues ---    0.21467   0.21695   0.22246   0.22345   0.22692
     Eigenvalues ---    0.22804   0.22903   0.23036   0.23500   0.23681
     Eigenvalues ---    0.23883   0.24286   0.24506   0.24963   0.25130
     Eigenvalues ---    0.25365   0.25854   0.26190   0.27012   0.27437
     Eigenvalues ---    0.27849   0.28075   0.28138   0.28212   0.29750
     Eigenvalues ---    0.30106   0.30403   0.31043   0.31489   0.31647
     Eigenvalues ---    0.31753   0.33607   0.33658   0.33658   0.33664
     Eigenvalues ---    0.33671   0.33816   0.33838   0.33863   0.33897
     Eigenvalues ---    0.33913   0.33969   0.33981   0.33999   0.34031
     Eigenvalues ---    0.34043   0.34050   0.34088   0.34100   0.34107
     Eigenvalues ---    0.34163   0.34168   0.34179   0.34183   0.34199
     Eigenvalues ---    0.34226   0.34231   0.34249   0.34304   0.34568
     Eigenvalues ---    0.34664   0.35375   0.36066   0.36286   0.36331
     Eigenvalues ---    0.36361   0.36391   0.36467   0.37223   0.39273
     Eigenvalues ---    0.39459   0.40218   0.42362   0.42524   0.42777
     Eigenvalues ---    0.45168   0.45192   0.45385   0.45529   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45748   0.47679   0.48566
     Eigenvalues ---    0.49198   0.49452   0.51339   0.53425   0.54787
     Eigenvalues ---    0.54919   0.55046   0.55497   0.72180   0.77543
     Eigenvalues ---    0.794201000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    36   35   34   33   32
 RFO step:  Lambda=-1.55656587D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.25238    0.23770   -0.95755    0.21138    0.25609
 Iteration  1 RMS(Cart)=  0.00552725 RMS(Int)=  0.00003737
 Iteration  2 RMS(Cart)=  0.00004353 RMS(Int)=  0.00002915
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00002915
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00006   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00003   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166  -0.00001   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00001   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00001   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00000   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00000   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547  -0.00002   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00003   0.00000   0.00000   0.00000   6.01582
   X21        7.85811  -0.00002   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00001   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220  -0.00003   0.00000   0.00000   0.00000  -0.89220
    R1        2.93328   0.00003   0.00015   0.00001   0.00016   2.93343
    R2        2.07192  -0.00001   0.00003  -0.00006   0.00000   2.07192
    R3        2.07049   0.00000  -0.00004   0.00001  -0.00004   2.07045
    R4        2.07546   0.00000  -0.00004   0.00003  -0.00004   2.07542
    R5        2.84128   0.00000   0.00001  -0.00002  -0.00004   2.84124
    R6        2.06974   0.00000   0.00001  -0.00001   0.00000   2.06973
    R7        2.07887   0.00000   0.00001  -0.00002  -0.00001   2.07887
    R8        2.62241  -0.00003   0.00006  -0.00010  -0.00002   2.62239
    R9        2.65276   0.00003  -0.00007   0.00009   0.00001   2.65277
   R10        2.65427   0.00003   0.00012   0.00001   0.00012   2.65440
   R11        2.03784   0.00001   0.00006  -0.00002   0.00004   2.03788
   R12        2.59913   0.00000  -0.00005  -0.00006  -0.00014   2.59899
   R13        1.91226   0.00000   0.00000   0.00001   0.00001   1.91227
   R14        2.53305   0.00003   0.00002   0.00008   0.00009   2.53314
   R15        2.03615  -0.00001  -0.00001  -0.00001  -0.00002   2.03613
   R16        4.15866  -0.00001  -0.00015  -0.00297  -0.00314   4.15551
   R17        2.91793   0.00000   0.00002   0.00002   0.00004   2.91797
   R18        2.07397   0.00000  -0.00001   0.00001   0.00000   2.07396
   R19        2.07711   0.00000  -0.00003   0.00000  -0.00004   2.07708
   R20        2.07472   0.00000   0.00005  -0.00003   0.00003   2.07475
   R21        2.93089   0.00001   0.00007   0.00010   0.00015   2.93104
   R22        2.07610   0.00000   0.00000  -0.00001  -0.00001   2.07609
   R23        2.07329   0.00000   0.00000   0.00001   0.00000   2.07329
   R24        2.87116   0.00004   0.00019  -0.00003   0.00016   2.87132
   R25        2.06926   0.00000  -0.00001  -0.00001  -0.00001   2.06924
   R26        2.07555  -0.00001  -0.00007  -0.00003  -0.00010   2.07545
   R27        2.38015  -0.00003  -0.00017  -0.00008  -0.00024   2.37990
   R28        2.56800  -0.00003  -0.00009   0.00013   0.00003   2.56803
   R29        2.10991   0.00006   0.00058  -0.00043   0.00015   2.11006
   R30        2.91861  -0.00001  -0.00009  -0.00008  -0.00015   2.91846
   R31        2.07292   0.00000  -0.00003   0.00001  -0.00002   2.07290
   R32        2.07039   0.00000  -0.00003   0.00000  -0.00004   2.07035
   R33        2.07314  -0.00001   0.00002   0.00000   0.00004   2.07318
   R34        2.84670  -0.00003   0.00000  -0.00004  -0.00002   2.84668
   R35        2.07912   0.00000   0.00004   0.00002   0.00005   2.07918
   R36        2.07926   0.00001   0.00006   0.00005   0.00010   2.07936
   R37        2.62016  -0.00002   0.00004  -0.00005   0.00000   2.62016
   R38        2.65495   0.00004  -0.00011   0.00011   0.00000   2.65495
   R39        2.65226  -0.00001   0.00007   0.00009   0.00017   2.65244
   R40        2.03601   0.00001   0.00001   0.00002   0.00003   2.03604
   R41        2.59697  -0.00003   0.00003  -0.00006  -0.00002   2.59695
   R42        1.91306   0.00000   0.00000   0.00001   0.00001   1.91307
   R43        2.53190   0.00007   0.00006   0.00007   0.00013   2.53203
   R44        2.04163   0.00000  -0.00011   0.00012   0.00001   2.04163
   R45        3.91536   0.00004   0.00115   0.00019   0.00135   3.91671
   R46        2.91839   0.00000  -0.00006   0.00003  -0.00005   2.91833
   R47        2.07246  -0.00001   0.00001  -0.00003   0.00000   2.07246
   R48        2.07277   0.00001  -0.00001   0.00003   0.00000   2.07277
   R49        2.07021  -0.00001   0.00002  -0.00003   0.00001   2.07022
   R50        2.84198   0.00001  -0.00006   0.00002  -0.00006   2.84192
   R51        2.07913   0.00000  -0.00001   0.00002   0.00000   2.07914
   R52        2.07907   0.00000   0.00002  -0.00001   0.00001   2.07908
   R53        2.61565   0.00000   0.00004  -0.00003   0.00001   2.61566
   R54        2.65623   0.00003   0.00002   0.00002   0.00003   2.65626
   R55        2.64469   0.00001  -0.00023   0.00009  -0.00015   2.64454
   R56        2.03248   0.00002   0.00000   0.00002   0.00002   2.03250
   R57        2.59892  -0.00002  -0.00007  -0.00003  -0.00011   2.59881
   R58        1.91310   0.00000   0.00001   0.00000   0.00001   1.91312
   R59        2.52657   0.00003   0.00018   0.00003   0.00021   2.52678
   R60        2.03539   0.00000   0.00001   0.00000   0.00001   2.03540
   R61        3.79093   0.00002   0.00013  -0.00003   0.00008   3.79102
   R62        1.85498   0.00000  -0.00033  -0.00002  -0.00034   1.85464
   R63        2.51083  -0.00014  -0.00184   0.00025  -0.00159   2.50923
   R64        3.61781   0.00000   0.00044  -0.00016   0.00027   3.61808
   R65        2.38094   0.00023   0.00031   0.00004   0.00033   2.38127
   R66        2.60213  -0.00022  -0.00031  -0.00012  -0.00048   2.60165
   R67        2.87326  -0.00005  -0.00004  -0.00003  -0.00007   2.87318
   R68        6.58706  -0.00004  -0.00829   0.02122   0.01297   6.60002
   R69        2.75895   0.00018   0.00019   0.00029   0.00043   2.75938
   R70        1.91373   0.00001  -0.00002   0.00002   0.00000   1.91373
   R71        2.89986   0.00001   0.00044  -0.00029   0.00011   2.89997
   R72        2.07126  -0.00007  -0.00040   0.00004  -0.00036   2.07090
   R73        2.07322  -0.00001  -0.00004  -0.00001  -0.00005   2.07317
   R74        2.41557   0.00007   0.00020  -0.00003   0.00019   2.41576
   R75        2.55298   0.00001  -0.00009   0.00009   0.00001   2.55299
   R76        4.21355  -0.00007   0.00055   0.00063   0.00120   4.21475
   R77        1.91779   0.00000   0.00003   0.00001   0.00003   1.91783
   R78        2.78563  -0.00004  -0.00012  -0.00003  -0.00015   2.78548
   R79        2.07015   0.00001   0.00006   0.00001   0.00007   2.07023
   R80        2.06278   0.00000  -0.00001  -0.00001  -0.00003   2.06275
   R81        2.07061   0.00002  -0.00001   0.00002   0.00001   2.07062
   R82        2.07169  -0.00001  -0.00009   0.00001  -0.00008   2.07161
   R83        2.06903  -0.00001   0.00007  -0.00004   0.00003   2.06906
   R84        2.06972   0.00001   0.00000   0.00002   0.00002   2.06974
    A1        1.92460  -0.00001  -0.00017   0.00003  -0.00016   1.92444
    A2        1.93244  -0.00001  -0.00002  -0.00005  -0.00007   1.93237
    A3        1.94987  -0.00001  -0.00006  -0.00003  -0.00008   1.94979
    A4        1.88876   0.00001   0.00005   0.00003   0.00007   1.88884
    A5        1.87899   0.00001   0.00009   0.00005   0.00014   1.87913
    A6        1.88715   0.00001   0.00012  -0.00003   0.00011   1.88727
    A7        1.97962   0.00002   0.00015  -0.00005   0.00003   1.97965
    A8        1.90637  -0.00002   0.00003  -0.00010  -0.00004   1.90633
    A9        1.90966  -0.00001  -0.00017   0.00006  -0.00009   1.90957
   A10        1.88454   0.00000   0.00002   0.00003   0.00006   1.88460
   A11        1.92190  -0.00001  -0.00007   0.00001  -0.00003   1.92187
   A12        1.85758   0.00001   0.00003   0.00005   0.00007   1.85766
   A13        2.30641   0.00000   0.00001  -0.00004   0.00000   2.30641
   A14        2.14575   0.00000  -0.00002   0.00001  -0.00006   2.14570
   A15        1.83061  -0.00001   0.00002   0.00002   0.00005   1.83066
   A16        1.91829   0.00001  -0.00006  -0.00002  -0.00010   1.91819
   A17        2.24031   0.00000   0.00005  -0.00004   0.00003   2.24034
   A18        2.12456  -0.00001   0.00000   0.00006   0.00007   2.12463
   A19        1.89526   0.00001   0.00005   0.00001   0.00005   1.89531
   A20        2.19131  -0.00001   0.00000  -0.00002  -0.00002   2.19129
   A21        2.19661   0.00000  -0.00004   0.00001  -0.00003   2.19658
   A22        1.92269  -0.00001   0.00001  -0.00005  -0.00003   1.92266
   A23        2.16188   0.00000  -0.00008   0.00006  -0.00002   2.16187
   A24        2.19861   0.00001   0.00007  -0.00002   0.00005   2.19866
   A25        1.85792  -0.00001  -0.00001   0.00004   0.00003   1.85795
   A26        2.21115   0.00013   0.00007   0.00005   0.00018   2.21133
   A27        2.21177  -0.00012  -0.00004  -0.00017  -0.00029   2.21148
   A28        1.93916   0.00000   0.00011  -0.00005   0.00006   1.93922
   A29        1.93559  -0.00001  -0.00015  -0.00002  -0.00017   1.93542
   A30        1.93060   0.00001   0.00010   0.00002   0.00012   1.93072
   A31        1.89135   0.00000  -0.00010  -0.00001  -0.00010   1.89125
   A32        1.88206   0.00000  -0.00003   0.00003  -0.00001   1.88205
   A33        1.88313   0.00000   0.00007   0.00003   0.00010   1.88323
   A34        1.97281  -0.00002  -0.00029   0.00003  -0.00028   1.97253
   A35        1.91453   0.00000  -0.00003   0.00000  -0.00002   1.91451
   A36        1.91203   0.00001   0.00018   0.00000   0.00018   1.91221
   A37        1.89355   0.00001   0.00017  -0.00006   0.00011   1.89367
   A38        1.89513   0.00001   0.00006   0.00002   0.00009   1.89522
   A39        1.87303  -0.00001  -0.00008   0.00000  -0.00008   1.87295
   A40        1.93294   0.00000  -0.00037  -0.00017  -0.00056   1.93238
   A41        1.93843   0.00000  -0.00025  -0.00006  -0.00031   1.93812
   A42        1.90462   0.00000   0.00015   0.00000   0.00016   1.90477
   A43        1.90544   0.00000   0.00014   0.00001   0.00015   1.90560
   A44        1.89059   0.00000   0.00012   0.00008   0.00021   1.89080
   A45        1.89071   0.00000   0.00024   0.00015   0.00038   1.89109
   A46        2.14497   0.00000   0.00005   0.00003   0.00010   2.14507
   A47        2.00900  -0.00001  -0.00019  -0.00008  -0.00028   2.00872
   A48        2.12830   0.00001   0.00013   0.00003   0.00016   2.12847
   A49        1.91230   0.00002   0.00026   0.00019   0.00045   1.91275
   A50        1.93993   0.00001  -0.00002   0.00004   0.00002   1.93995
   A51        1.92292  -0.00001  -0.00008  -0.00002  -0.00010   1.92283
   A52        1.94170  -0.00001  -0.00001   0.00000  -0.00002   1.94168
   A53        1.87874   0.00000   0.00014   0.00002   0.00018   1.87892
   A54        1.89192   0.00001   0.00000   0.00007   0.00006   1.89197
   A55        1.88661   0.00001  -0.00003  -0.00011  -0.00014   1.88647
   A56        1.97444  -0.00004   0.00015  -0.00005   0.00014   1.97458
   A57        1.90320   0.00002   0.00012   0.00007   0.00017   1.90337
   A58        1.90627   0.00000  -0.00009  -0.00009  -0.00019   1.90609
   A59        1.91050   0.00001  -0.00007   0.00005  -0.00002   1.91048
   A60        1.90915   0.00001   0.00001  -0.00001  -0.00001   1.90913
   A61        1.85655   0.00000  -0.00015   0.00004  -0.00010   1.85645
   A62        2.31173  -0.00003  -0.00003   0.00007   0.00006   2.31180
   A63        2.14421   0.00001   0.00005  -0.00007  -0.00003   2.14418
   A64        1.82713   0.00001  -0.00003   0.00001  -0.00002   1.82711
   A65        1.91153   0.00000   0.00009  -0.00004   0.00005   1.91158
   A66        2.25019  -0.00001  -0.00012  -0.00002  -0.00013   2.25005
   A67        2.12118   0.00001   0.00002   0.00006   0.00008   2.12125
   A68        1.90715   0.00000   0.00001   0.00004   0.00005   1.90720
   A69        2.18976   0.00001   0.00008   0.00006   0.00014   2.18989
   A70        2.18619  -0.00001  -0.00009  -0.00010  -0.00019   2.18600
   A71        1.90543  -0.00001   0.00008  -0.00005   0.00003   1.90547
   A72        2.19931   0.00003  -0.00011   0.00014   0.00002   2.19933
   A73        2.17835  -0.00002   0.00003  -0.00009  -0.00006   2.17829
   A74        1.87353   0.00000  -0.00016   0.00005  -0.00012   1.87341
   A75        2.20351  -0.00002  -0.00096  -0.00049  -0.00146   2.20206
   A76        2.20599   0.00002   0.00116   0.00048   0.00164   2.20763
   A77        1.94015   0.00000   0.00001   0.00003   0.00004   1.94019
   A78        1.94158   0.00000   0.00006  -0.00008   0.00000   1.94158
   A79        1.92399   0.00000   0.00001  -0.00001  -0.00001   1.92398
   A80        1.89268   0.00000   0.00000   0.00002   0.00002   1.89270
   A81        1.87976   0.00001  -0.00005   0.00007   0.00000   1.87976
   A82        1.88360   0.00000  -0.00004  -0.00002  -0.00006   1.88354
   A83        1.95010   0.00001  -0.00006  -0.00003  -0.00012   1.94998
   A84        1.90991  -0.00001   0.00000  -0.00009  -0.00010   1.90982
   A85        1.90720   0.00000   0.00004   0.00009   0.00015   1.90735
   A86        1.91831  -0.00001   0.00000  -0.00006  -0.00005   1.91826
   A87        1.91835   0.00000   0.00006   0.00008   0.00015   1.91850
   A88        1.85763   0.00000  -0.00004   0.00001  -0.00003   1.85760
   A89        2.28402   0.00000   0.00000  -0.00013  -0.00014   2.28388
   A90        2.17029   0.00000   0.00003   0.00011   0.00015   2.17044
   A91        1.82887   0.00000  -0.00003   0.00002   0.00000   1.82887
   A92        1.91360   0.00000   0.00006  -0.00003   0.00002   1.91362
   A93        2.24808   0.00000  -0.00007  -0.00001  -0.00008   2.24800
   A94        2.12140   0.00000   0.00002   0.00003   0.00006   2.12145
   A95        1.90033   0.00001   0.00001   0.00002   0.00003   1.90035
   A96        2.19308  -0.00001  -0.00005   0.00000  -0.00005   2.19303
   A97        2.18978   0.00000   0.00004  -0.00003   0.00002   2.18980
   A98        1.90935  -0.00001  -0.00004  -0.00002  -0.00005   1.90930
   A99        2.19755   0.00002   0.00020   0.00003   0.00023   2.19778
   A100       2.17628  -0.00001  -0.00016  -0.00002  -0.00018   2.17610
   A101       1.87262   0.00000   0.00000   0.00001   0.00001   1.87263
   A102       2.19373   0.00008   0.00191  -0.00045   0.00148   2.19520
   A103       2.21459  -0.00008  -0.00207   0.00051  -0.00159   2.21300
   A104       1.76763   0.00019   0.00386   0.00074   0.00463   1.77227
   A105       2.00247  -0.00014  -0.00105  -0.00073  -0.00178   2.00068
   A106       2.29265  -0.00009  -0.00015   0.00096   0.00082   2.29347
   A107       2.12965  -0.00003   0.00018  -0.00037  -0.00021   2.12944
   A108       2.12740   0.00001  -0.00001   0.00008   0.00008   2.12748
   A109       2.02599   0.00002  -0.00016   0.00029   0.00014   2.02613
   A110       1.92827  -0.00001   0.00055  -0.00350  -0.00290   1.92537
   A111       2.14162   0.00000   0.00004  -0.00025  -0.00026   2.14136
   A112       2.07115   0.00004   0.00008   0.00027   0.00036   2.07152
   A113       2.07025  -0.00003  -0.00017   0.00002  -0.00014   2.07011
   A114       1.98341   0.00001  -0.00040  -0.00019  -0.00059   1.98282
   A115       1.89019  -0.00006  -0.00042  -0.00035  -0.00076   1.88943
   A116       1.91612  -0.00004  -0.00043   0.00020  -0.00024   1.91588
   A117       1.83663   0.00004   0.00091   0.00014   0.00104   1.83767
   A118       1.93739   0.00002  -0.00016   0.00015   0.00000   1.93739
   A119       1.89622   0.00003   0.00062   0.00003   0.00065   1.89687
   A120       2.11179  -0.00003   0.00052  -0.00034   0.00026   2.11204
   A121       2.02834   0.00009  -0.00014   0.00016  -0.00002   2.02832
   A122       2.14233  -0.00006  -0.00038   0.00019  -0.00023   2.14210
   A123       2.04545  -0.00002  -0.00053  -0.00023  -0.00073   2.04472
   A124       2.06327   0.00000   0.00003  -0.00011  -0.00008   2.06319
   A125       2.16403  -0.00004  -0.00008   0.00002  -0.00006   2.16397
   A126       2.04329   0.00003  -0.00018   0.00005  -0.00013   2.04316
   A127       1.92127   0.00001  -0.00009   0.00015   0.00006   1.92132
   A128       1.89167   0.00001   0.00011  -0.00001   0.00011   1.89178
   A129       1.91101   0.00005   0.00029  -0.00002   0.00027   1.91127
   A130       1.91051   0.00000   0.00002  -0.00001   0.00001   1.91052
   A131       1.92179  -0.00005  -0.00027  -0.00009  -0.00036   1.92142
   A132       1.90728  -0.00002  -0.00005  -0.00001  -0.00007   1.90721
   A133       1.90329  -0.00001   0.00006  -0.00001   0.00005   1.90334
   A134       1.90484   0.00000  -0.00009   0.00007  -0.00003   1.90482
   A135       1.97819   0.00002  -0.00018   0.00007  -0.00011   1.97808
   A136       1.87345   0.00001   0.00018  -0.00006   0.00012   1.87356
   A137       1.89624  -0.00001   0.00027  -0.00010   0.00017   1.89641
   A138       1.90499   0.00000  -0.00022   0.00003  -0.00018   1.90481
   A139       1.87647   0.00006   0.00059   0.00261   0.00330   1.87977
   A140       1.60797  -0.00005  -0.00053   0.00035  -0.00012   1.60785
   A141       1.70823   0.00000  -0.00048   0.00009  -0.00048   1.70775
   A142       3.07962  -0.00004  -0.00040   0.00080   0.00054   3.08016
   A143       1.79393  -0.00005  -0.00164   0.00142  -0.00039   1.79355
   A144       1.62098  -0.00005  -0.00057  -0.00053  -0.00105   1.61993
   A145       1.58149   0.00004  -0.00049   0.00025  -0.00025   1.58124
   A146       1.30948  -0.00003  -0.00037  -0.00238  -0.00266   1.30682
   A147       1.48735   0.00002   0.00042   0.00102   0.00157   1.48892
   A148       1.50652   0.00005   0.00070  -0.00028   0.00042   1.50694
   A149       1.47458   0.00003   0.00061  -0.00150  -0.00101   1.47357
   A150       1.48059  -0.00003   0.00101  -0.00041   0.00060   1.48118
   A151       1.30413   0.00002   0.00144  -0.00170  -0.00032   1.30381
   A152       3.09069  -0.00002   0.00098  -0.00030   0.00067   3.09136
   A153       3.67040   0.00001  -0.00106   0.00402   0.00291   3.67332
   A154       3.31620  -0.00005  -0.00101   0.00044  -0.00060   3.31560
   A155       3.33607  -0.00005  -0.00221  -0.00033  -0.00255   3.33352
   A156       3.13467   0.00002   0.00013   0.00047   0.00056   3.13523
   A157       3.26101  -0.00001  -0.00129   0.00040  -0.00086   3.26015
    D1        3.12608   0.00000   0.00012  -0.00014  -0.00002   3.12606
    D2        1.02323   0.00000  -0.00003  -0.00007  -0.00010   1.02313
    D3       -1.00380   0.00000   0.00001  -0.00011  -0.00011  -1.00391
    D4        1.03625   0.00000   0.00018  -0.00017   0.00003   1.03628
    D5       -1.06660   0.00000   0.00003  -0.00010  -0.00004  -1.06664
    D6       -3.09363   0.00000   0.00007  -0.00014  -0.00006  -3.09368
    D7       -1.06824   0.00000   0.00008  -0.00007  -0.00001  -1.06825
    D8        3.11210   0.00000  -0.00007  -0.00001  -0.00009   3.11201
    D9        1.08507   0.00000  -0.00003  -0.00005  -0.00010   1.08497
   D10       -1.89593   0.00000   0.00004   0.00172   0.00176  -1.89417
   D11        1.20982   0.00001   0.00016   0.00166   0.00180   1.21163
   D12        0.21922   0.00000   0.00019   0.00159   0.00178   0.22100
   D13       -2.95821   0.00000   0.00031   0.00153   0.00182  -2.95639
   D14        2.24067   0.00000   0.00021   0.00167   0.00188   2.24255
   D15       -0.93676   0.00001   0.00032   0.00161   0.00192  -0.93483
   D16        3.10832  -0.00001   0.00019  -0.00035  -0.00019   3.10813
   D17       -0.04041   0.00000   0.00033  -0.00029   0.00003  -0.04039
   D18       -0.00215  -0.00002   0.00009  -0.00029  -0.00022  -0.00238
   D19        3.13230   0.00000   0.00023  -0.00024  -0.00001   3.13229
   D20       -3.11499   0.00001  -0.00014   0.00040   0.00028  -3.11470
   D21        0.03174   0.00001  -0.00014   0.00038   0.00025   0.03198
   D22       -0.00089   0.00002  -0.00006   0.00036   0.00032  -0.00057
   D23       -3.13735   0.00001  -0.00006   0.00033   0.00028  -3.13707
   D24        0.00444   0.00001  -0.00009   0.00012   0.00005   0.00449
   D25       -3.06715   0.00004  -0.00027   0.00147   0.00122  -3.06593
   D26       -3.13057   0.00000  -0.00022   0.00007  -0.00015  -3.13072
   D27        0.08103   0.00002  -0.00040   0.00142   0.00103   0.08205
   D28        0.00377  -0.00001   0.00000  -0.00030  -0.00030   0.00347
   D29       -3.13422   0.00000   0.00000  -0.00021  -0.00022  -3.13444
   D30        3.14021   0.00000   0.00000  -0.00028  -0.00027   3.13994
   D31        0.00222   0.00000   0.00000  -0.00019  -0.00019   0.00203
   D32       -0.00498   0.00000   0.00005   0.00011   0.00016  -0.00483
   D33        3.06658  -0.00001   0.00025  -0.00123  -0.00100   3.06558
   D34        3.13291  -0.00001   0.00006   0.00002   0.00008   3.13299
   D35       -0.07871  -0.00002   0.00025  -0.00132  -0.00108  -0.07979
   D36        1.70540   0.00002  -0.00006  -0.00107  -0.00117   1.70423
   D37       -2.94257  -0.00004  -0.00076  -0.00137  -0.00212  -2.94469
   D38        0.07961  -0.00003   0.00053  -0.00177  -0.00127   0.07834
   D39       -2.21592   0.00001   0.00588   0.01737   0.02321  -2.19272
   D40       -1.42928   0.00000  -0.00019  -0.00155  -0.00173  -1.43100
   D41       -1.35241   0.00004  -0.00028   0.00053   0.00022  -1.35219
   D42        0.28281  -0.00002  -0.00099   0.00023  -0.00073   0.28208
   D43       -2.97820  -0.00001   0.00030  -0.00017   0.00013  -2.97807
   D44        1.00946   0.00003   0.00565   0.01897   0.02460   1.03405
   D45        1.79611   0.00003  -0.00041   0.00006  -0.00034   1.79577
   D46        1.09372   0.00000   0.00049   0.00010   0.00060   1.09431
   D47       -3.07385   0.00000   0.00049   0.00004   0.00054  -3.07331
   D48       -1.02213   0.00000   0.00049   0.00005   0.00054  -1.02159
   D49       -1.01103   0.00000   0.00065   0.00016   0.00080  -1.01024
   D50        1.10458   0.00000   0.00064   0.00010   0.00074   1.10532
   D51       -3.12688   0.00000   0.00064   0.00011   0.00074  -3.12614
   D52       -3.09976   0.00000   0.00059   0.00011   0.00070  -3.09906
   D53       -0.98414   0.00000   0.00059   0.00006   0.00064  -0.98350
   D54        1.06758   0.00000   0.00058   0.00006   0.00065   1.06823
   D55       -1.05407   0.00000  -0.00031   0.00045   0.00015  -1.05392
   D56        1.06625   0.00000  -0.00056   0.00031  -0.00025   1.06600
   D57       -3.13375   0.00000  -0.00033   0.00046   0.00014  -3.13362
   D58        3.10168   0.00000  -0.00020   0.00047   0.00027   3.10196
   D59       -1.06118   0.00000  -0.00045   0.00033  -0.00013  -1.06131
   D60        1.02200   0.00000  -0.00022   0.00048   0.00026   1.02226
   D61        1.07131   0.00000  -0.00023   0.00049   0.00026   1.07157
   D62       -3.09155   0.00000  -0.00048   0.00035  -0.00014  -3.09170
   D63       -1.00837   0.00000  -0.00025   0.00050   0.00024  -1.00813
   D64       -0.97050  -0.00002  -0.00425  -0.00205  -0.00631  -0.97681
   D65        2.12597   0.00002  -0.00438  -0.00242  -0.00681   2.11916
   D66       -3.11013  -0.00002  -0.00378  -0.00188  -0.00566  -3.11579
   D67       -0.01366   0.00002  -0.00391  -0.00224  -0.00616  -0.01982
   D68        1.11762  -0.00002  -0.00421  -0.00211  -0.00632   1.11130
   D69       -2.06909   0.00002  -0.00434  -0.00247  -0.00682  -2.07592
   D70       -2.99319  -0.00002   0.00083   0.00079   0.00163  -2.99156
   D71        0.10376   0.00001   0.00070   0.00043   0.00113   0.10489
   D72       -0.03003   0.00005  -0.00061   0.00057  -0.00008  -0.03011
   D73        2.30255  -0.00001   0.00401   0.00143   0.00547   2.30802
   D74       -1.06029   0.00000   0.00081  -0.00003   0.00080  -1.05949
   D75        1.06999   0.00000   0.00091   0.00006   0.00098   1.07097
   D76        3.09213   0.00000   0.00075   0.00009   0.00085   3.09299
   D77       -3.14132   0.00000   0.00069  -0.00007   0.00062  -3.14070
   D78       -1.01104   0.00000   0.00080   0.00002   0.00081  -1.01023
   D79        1.01110   0.00000   0.00064   0.00005   0.00068   1.01178
   D80        1.04985   0.00000   0.00078   0.00009   0.00087   1.05072
   D81       -3.10306   0.00000   0.00089   0.00017   0.00106  -3.10200
   D82       -1.08091   0.00001   0.00073   0.00021   0.00093  -1.07998
   D83        0.27641  -0.00002  -0.00467  -0.00815  -0.01283   0.26357
   D84       -2.88406  -0.00001  -0.00455  -0.00722  -0.01179  -2.89585
   D85       -1.84979  -0.00002  -0.00488  -0.00824  -0.01313  -1.86292
   D86        1.27293  -0.00001  -0.00476  -0.00731  -0.01209   1.26084
   D87        2.40556  -0.00003  -0.00467  -0.00831  -0.01299   2.39257
   D88       -0.75491  -0.00002  -0.00456  -0.00739  -0.01195  -0.76685
   D89        3.12904  -0.00001   0.00005   0.00071   0.00074   3.12978
   D90        0.01383   0.00000   0.00031   0.00069   0.00100   0.01483
   D91        0.00384  -0.00002  -0.00005  -0.00010  -0.00017   0.00367
   D92       -3.11137  -0.00001   0.00021  -0.00012   0.00010  -3.11127
   D93       -3.12953   0.00000  -0.00022  -0.00031  -0.00052  -3.13005
   D94       -0.00087  -0.00001  -0.00045  -0.00084  -0.00128  -0.00214
   D95       -0.00233   0.00001  -0.00013   0.00040   0.00028  -0.00205
   D96        3.12633   0.00000  -0.00036  -0.00013  -0.00048   3.12585
   D97       -0.00401   0.00002   0.00022  -0.00024  -0.00001  -0.00402
   D98       -3.12806  -0.00001  -0.00200  -0.00240  -0.00438  -3.13244
   D99        3.11350   0.00001  -0.00002  -0.00023  -0.00025   3.11324
   D100      -0.01055  -0.00002  -0.00225  -0.00239  -0.00462  -0.01517
   D101      -0.00009   0.00000   0.00028  -0.00057  -0.00029  -0.00038
   D102      -3.12762   0.00000   0.00028   0.00003   0.00030  -3.12732
   D103      -3.12878   0.00001   0.00050  -0.00005   0.00046  -3.12832
   D104       0.02687   0.00001   0.00050   0.00055   0.00105   0.02792
   D105       0.00247  -0.00001  -0.00031   0.00049   0.00018   0.00265
   D106       3.12648   0.00002   0.00190   0.00264   0.00453   3.13101
   D107       3.13021  -0.00001  -0.00031  -0.00009  -0.00040   3.12981
   D108      -0.02896   0.00001   0.00190   0.00206   0.00395  -0.02501
   D109      -0.01173  -0.00001   0.00276   0.00086   0.00370  -0.00803
   D110      -1.63742   0.00005   0.00345   0.00049   0.00394  -1.63348
   D111       1.70665   0.00000   0.00214   0.00119   0.00330   1.70995
   D112      -3.10823   0.00002   0.00287  -0.00053   0.00222  -3.10600
   D113      -3.13251  -0.00005   0.00013  -0.00169  -0.00147  -3.13398
   D114       1.52498   0.00001   0.00082  -0.00206  -0.00123   1.52375
   D115      -1.41413  -0.00003  -0.00049  -0.00136  -0.00186  -1.41600
   D116       0.05417  -0.00002   0.00025  -0.00308  -0.00294   0.05123
   D117      -1.06209   0.00000  -0.00021  -0.00005  -0.00027  -1.06236
   D118       3.09245   0.00000  -0.00016   0.00010  -0.00007   3.09238
   D119       1.06475   0.00001  -0.00014   0.00009  -0.00006   1.06469
   D120       1.04908   0.00000  -0.00015  -0.00005  -0.00021   1.04887
   D121      -1.07957   0.00000  -0.00011   0.00010  -0.00001  -1.07957
   D122      -3.10727   0.00001  -0.00009   0.00009   0.00000  -3.10727
   D123       3.13795  -0.00001  -0.00016  -0.00014  -0.00029   3.13766
   D124       1.00930   0.00000  -0.00011   0.00001  -0.00009   1.00922
   D125      -1.01840   0.00000  -0.00009   0.00000  -0.00008  -1.01848
   D126       0.12544  -0.00002   0.00092  -0.00189  -0.00095   0.12449
   D127      -3.01999   0.00000   0.00125  -0.00074   0.00054  -3.01945
   D128       2.24925  -0.00003   0.00088  -0.00206  -0.00118   2.24807
   D129      -0.89618  -0.00001   0.00121  -0.00091   0.00031  -0.89587
   D130      -1.99496  -0.00004   0.00087  -0.00203  -0.00116  -1.99612
   D131       1.14279  -0.00001   0.00119  -0.00088   0.00033   1.14312
   D132      -3.14024  -0.00003  -0.00026  -0.00009  -0.00033  -3.14057
   D133       0.01727   0.00000  -0.00051   0.00040  -0.00011   0.01716
   D134       0.00463  -0.00005  -0.00053  -0.00108  -0.00160   0.00303
   D135      -3.12104  -0.00002  -0.00079  -0.00059  -0.00138  -3.12243
   D136       3.13967   0.00004   0.00011   0.00054   0.00064   3.14031
   D137       0.00008   0.00001  -0.00027  -0.00022  -0.00050  -0.00042
   D138      -0.00492   0.00006   0.00037   0.00145   0.00180  -0.00312
   D139       3.13867   0.00003  -0.00002   0.00068   0.00066   3.13933
   D140      -0.00268   0.00003   0.00051   0.00032   0.00082  -0.00186
   D141       3.07079   0.00006  -0.00201   0.00131  -0.00074   3.07005
   D142       3.12436   0.00000   0.00074  -0.00013   0.00062   3.12498
   D143      -0.08535   0.00003  -0.00177   0.00086  -0.00094  -0.08629
   D144       0.00347  -0.00004  -0.00006  -0.00132  -0.00137   0.00210
   D145      -3.13452  -0.00003  -0.00037  -0.00106  -0.00142  -3.13594
   D146      -3.14011  -0.00001   0.00032  -0.00055  -0.00024  -3.14035
   D147       0.00508   0.00000   0.00001  -0.00029  -0.00029   0.00479
   D148      -0.00052   0.00000  -0.00027   0.00062   0.00035  -0.00017
   D149      -3.07294  -0.00004   0.00212  -0.00034   0.00177  -3.07116
   D150       3.13753   0.00000   0.00004   0.00036   0.00040   3.13793
   D151       0.06511  -0.00004   0.00243  -0.00060   0.00182   0.06693
   D152      -1.39680  -0.00006  -0.00017  -0.00011  -0.00038  -1.39717
   D153       0.48225  -0.00001   0.00035   0.00250   0.00287   0.48511
   D154       1.78610  -0.00003   0.00007   0.00023   0.00041   1.78651
   D155       3.09428  -0.00001   0.00143  -0.00150  -0.00001   3.09428
   D156       1.66345  -0.00002  -0.00307   0.00105  -0.00214   1.66131
   D157      -2.74069   0.00003  -0.00255   0.00366   0.00111  -2.73959
   D158      -1.43684   0.00001  -0.00284   0.00139  -0.00135  -1.43819
   D159      -0.12866   0.00003  -0.00147  -0.00034  -0.00177  -0.13043
   D160       1.85961   0.00010   0.00781   0.00263   0.01055   1.87016
   D161      -0.02143   0.00003   0.00732  -0.00005   0.00727  -0.01416
   D162      -1.32858   0.00006   0.00763   0.00243   0.00996  -1.31863
   D163      -2.63936   0.00005   0.00630   0.00400   0.01026  -2.62911
   D164      -0.47600   0.00008   0.00199   0.00093   0.00304  -0.47297
   D165      -2.35705   0.00001   0.00150  -0.00175  -0.00024  -2.35728
   D166       2.61899   0.00005   0.00181   0.00073   0.00245   2.62144
   D167       1.30821   0.00003   0.00048   0.00230   0.00275   1.31095
   D168       0.89515   0.00002  -0.00032   0.00046   0.00017   0.89532
   D169      -2.26516   0.00000   0.00014   0.00060   0.00077  -2.26438
   D170       0.03518  -0.00001   0.00281  -0.00096   0.00188   0.03705
   D171      -3.12625   0.00000  -0.00108   0.00106   0.00000  -3.12625
   D172      -3.08872   0.00001   0.00237  -0.00108   0.00131  -3.08741
   D173       0.03304   0.00001  -0.00153   0.00094  -0.00057   0.03247
   D174      -1.14379   0.00002   0.00148  -0.00143   0.00004  -1.14375
   D175       0.89782   0.00002   0.00167  -0.00148   0.00019   0.89801
   D176       3.02476   0.00002   0.00121  -0.00134  -0.00014   3.02462
   D177       1.98013   0.00000   0.00192  -0.00132   0.00060   1.98074
   D178      -2.26144   0.00000   0.00211  -0.00136   0.00076  -2.26069
   D179      -0.13450   0.00000   0.00165  -0.00122   0.00043  -0.13407
   D180       0.55848  -0.00002  -0.00744  -0.02029  -0.02772   0.53075
   D181       2.93296  -0.00002  -0.00150  -0.00213  -0.00363   2.92933
   D182       1.28761   0.00003  -0.00081  -0.00155  -0.00238   1.28524
   D183      -1.74249   0.00002  -0.00209  -0.00122  -0.00333  -1.74582
   D184      -0.23920  -0.00002  -0.00128  -0.00110  -0.00242  -0.24162
   D185      -1.76591  -0.00004  -0.00018  -0.00426  -0.00443  -1.77033
   D186       0.26810  -0.00002   0.00043  -0.00443  -0.00399   0.26411
   D187       2.33596  -0.00004   0.00068  -0.00449  -0.00380   2.33216
   D188       1.39551  -0.00004   0.00372  -0.00629  -0.00256   1.39295
   D189      -2.85367  -0.00003   0.00433  -0.00646  -0.00212  -2.85578
   D190      -0.78581  -0.00005   0.00457  -0.00651  -0.00193  -0.78774
   D191       0.78408   0.00002  -0.00319   0.00165  -0.00152   0.78256
   D192      -2.39730  -0.00001  -0.00338   0.00200  -0.00136  -2.39867
   D193      -1.28102   0.00006  -0.00304   0.00210  -0.00093  -1.28195
   D194       1.82078   0.00003  -0.00323   0.00244  -0.00078   1.82000
   D195       2.95396  -0.00001  -0.00421   0.00191  -0.00229   2.95167
   D196      -0.22743  -0.00003  -0.00439   0.00225  -0.00214  -0.22957
   D197       1.26083  -0.00001  -0.00017   0.00180   0.00164   1.26248
   D198      -1.83831   0.00002   0.00002   0.00143   0.00147  -1.83684
   D199      -0.00236   0.00000  -0.00239  -0.00031  -0.00270  -0.00506
   D200      -2.96885   0.00002  -0.00077  -0.00003  -0.00079  -2.96964
   D201       3.09867  -0.00003  -0.00256   0.00003  -0.00253   3.09614
   D202       0.13218   0.00000  -0.00093   0.00031  -0.00062   0.13156
   D203       1.96027   0.00004   0.00150  -0.00151  -0.00016   1.96011
   D204      -2.72854   0.00000   0.00120  -0.00130  -0.00016  -2.72869
   D205       0.26864   0.00004   0.00166  -0.00142   0.00019   0.26883
   D206      -1.22679   0.00001   0.00141  -0.00009   0.00137  -1.22543
   D207      -2.28929  -0.00002   0.00041   0.00140   0.00182  -2.28747
   D208      -0.20024  -0.00001   0.00045   0.00147   0.00192  -0.19832
   D209       1.87890   0.00000   0.00062   0.00144   0.00206   1.88096
   D210       1.02556   0.00001   0.00200   0.00170   0.00370   1.02926
   D211       3.11461   0.00002   0.00204   0.00176   0.00381   3.11842
   D212      -1.08944   0.00003   0.00221   0.00173   0.00394  -1.08549
         Item               Value     Threshold  Converged?
 Maximum Force            0.000225     0.000450     YES
 RMS     Force            0.000033     0.000300     YES
 Maximum Displacement     0.045413     0.001800     NO 
 RMS     Displacement     0.005546     0.001200     NO 
 Predicted change in Energy=-4.997469D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.606098    3.253519   -2.284713
      2          6           0        4.055232    1.933960   -2.888837
      3          6           0        2.658328    1.607760   -2.438469
      4          6           0        2.158797    0.636136   -1.582809
      5          7           0        1.535041    2.349264   -2.837234
      6          6           0        0.421184    1.819108   -2.229143
      7          7           0        0.767118    0.779252   -1.457192
      8          6           0        5.413089    0.780397    0.701060
      9          6           0        5.909610   -0.377388    1.593987
     10          6           0        5.288510   -1.746575    1.212827
     11          6           0        3.775805   -1.707532    1.350266
     12          8           0        3.194123   -1.388834    2.420847
     13          8           0        3.086423   -1.989061    0.213509
     14          6           0        0.114676    4.820670    3.047370
     15          6           0       -0.504776    3.685155    3.891174
     16          6           0       -0.774537    2.435394    3.094582
     17          6           0       -0.342863    2.008659    1.847980
     18          7           0       -1.585689    1.390335    3.567590
     19          6           0       -1.628504    0.388428    2.627960
     20          7           0       -0.882321    0.742399    1.572865
     21          6           0       -4.370117    4.143979   -0.956329
     22          6           0       -4.793215    2.939191   -1.824880
     23          6           0       -3.847913    1.780191   -1.667481
     24          6           0       -2.784293    1.590296   -0.802311
     25          7           0       -3.899046    0.604728   -2.436555
     26          6           0       -2.891078   -0.237641   -2.029515
     27          7           0       -2.202597    0.339754   -1.039322
     28          1           0        5.629964    3.432537   -2.633673
     29          1           0        4.621167    3.202156   -1.190388
     30          1           0        3.997825    4.119685   -2.577887
     31          1           0        4.707179    1.103787   -2.596666
     32          1           0        4.095421    1.989763   -3.986774
     33          1           0        2.697863   -0.142064   -1.066323
     34          1           0        1.545557    3.138596   -3.470358
     35          1           0       -0.577489    2.198329   -2.369840
     36          1           0        4.330779    0.926744    0.809137
     37          1           0        5.631433    0.580413   -0.357450
     38          1           0        5.908651    1.720721    0.976054
     39          1           0        7.002849   -0.458241    1.521461
     40          1           0        5.666922   -0.162938    2.642237
     41          1           0        5.549470   -2.024675    0.186388
     42          1           0        5.677106   -2.519158    1.889832
     43          1           0        1.078752    4.516605    2.621510
     44          1           0        0.291062    5.702857    3.672620
     45          1           0       -0.550235    5.113293    2.225269
     46          1           0        0.171077    3.448678    4.726552
     47          1           0       -1.443334    4.040209    4.342638
     48          1           0        0.319895    2.501360    1.155991
     49          1           0       -2.055090    1.370778    4.464330
     50          1           0       -2.183206   -0.535139    2.708979
     51          1           0       -4.365750    3.882224    0.108663
     52          1           0       -3.369334    4.499546   -1.230392
     53          1           0       -5.071779    4.974216   -1.092425
     54          1           0       -4.836771    3.246442   -2.880441
     55          1           0       -5.812635    2.631786   -1.547890
     56          1           0       -2.414788    2.246405   -0.034323
     57          1           0       -4.567549    0.408827   -3.171153
     58          1           0       -2.677059   -1.210830   -2.438444
     59          8           0        0.789093   -1.399118    0.757566
     60          1           0        0.953599   -1.131195    1.687280
     61          1           0        2.000606   -1.783666    0.373522
     62          6           0       -3.267389   -3.205953    1.091386
     63          8           0       -2.784286   -2.266989    1.779025
     64          7           0       -2.470519   -4.072630    0.377758
     65          6           0       -1.012218   -4.000822    0.397470
     66          6           0       -0.413247   -3.327303   -0.844544
     67          8           0       -0.908989   -2.245011   -1.310484
     68          7           0        0.681235   -3.916630   -1.373653
     69          1           0       -0.710924   -3.370406    1.241710
     70          1           0       -0.593145   -5.004465    0.541189
     71          1           0       -2.912785   -4.801436   -0.168881
     72          1           0        1.040214   -4.752951   -0.924584
     73          6           0        1.514681   -3.311132   -2.427905
     74          1           0        1.687678   -4.034277   -3.232449
     75          1           0        0.987925   -2.442287   -2.826831
     76          1           0        2.470323   -2.989329   -1.999184
     77          6           0       -4.764452   -3.461739    1.020259
     78          1           0       -5.122756   -3.767170    2.010256
     79          1           0       -5.276075   -2.528991    0.761364
     80          1           0       -5.038482   -4.234957    0.294565
     81         29           0       -0.559518   -0.378812   -0.140173
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0940452      0.0735749      0.0624630
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5141.7579691461 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33902 LenP2D=  122886.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000684    0.000529   -0.001141 Ang=  -0.16 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47928003     A.U. after   15 cycles
            NFock= 15  Conv=0.58D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33902 LenP2D=  122886.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000003503    0.000000104    0.000007254
      3        6          -0.000025435    0.000042200    0.000015544
      4        6          -0.000005573   -0.000083061   -0.000057968
      5        7           0.000011341   -0.000029427    0.000014130
      6        6           0.000064028   -0.000043327    0.000058664
      7        7          -0.000125199    0.000345001   -0.000191122
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000001838   -0.000006377   -0.000010108
     10        6          -0.000001791    0.000041159    0.000012878
     11        6           0.000016079   -0.000061605   -0.000063902
     12        8           0.000002329    0.000030471    0.000029255
     13        8          -0.000078780    0.000035866   -0.000029766
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000007863    0.000007094    0.000015716
     16        6          -0.000068460   -0.000021204   -0.000037709
     17        6           0.000072892   -0.000033859   -0.000010202
     18        7           0.000018725    0.000046301    0.000007180
     19        6           0.000064559   -0.000056166    0.000009932
     20        7          -0.000119631   -0.000002128    0.000048969
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000005725    0.000004087    0.000000062
     23        6          -0.000036702   -0.000021877   -0.000035091
     24        6           0.000052664    0.000001621    0.000059362
     25        7           0.000096039    0.000060248    0.000099644
     26        6          -0.000004033    0.000006967    0.000024615
     27        7          -0.000125999   -0.000066640   -0.000232053
     28        1           0.000013573   -0.000001832    0.000008468
     29        1           0.000002603   -0.000001461    0.000005940
     30        1           0.000007747   -0.000007957    0.000001751
     31        1          -0.000004558   -0.000004430    0.000002676
     32        1           0.000002336   -0.000001225   -0.000000663
     33        1          -0.000005080    0.000007037    0.000004601
     34        1          -0.000000963    0.000005920   -0.000004782
     35        1          -0.000006565    0.000012277   -0.000019926
     36        1           0.000005096    0.000004596   -0.000003019
     37        1           0.000003427    0.000001337   -0.000007396
     38        1           0.000002976    0.000007541   -0.000001708
     39        1          -0.000001113    0.000002004   -0.000002828
     40        1           0.000002064    0.000002539    0.000000164
     41        1           0.000001623    0.000000227    0.000001613
     42        1          -0.000002567   -0.000007475    0.000008259
     43        1          -0.000007331   -0.000003928    0.000002245
     44        1          -0.000005652   -0.000005961    0.000006216
     45        1          -0.000004970    0.000002285    0.000006257
     46        1           0.000005679    0.000005241    0.000001616
     47        1           0.000005375   -0.000007145   -0.000011063
     48        1          -0.000002585   -0.000001950   -0.000004107
     49        1          -0.000006404    0.000006538    0.000004437
     50        1           0.000010806    0.000008484   -0.000014196
     51        1          -0.000005006    0.000000847   -0.000009834
     52        1          -0.000005088   -0.000001288   -0.000007529
     53        1          -0.000007515    0.000008111   -0.000005576
     54        1          -0.000011510   -0.000012587   -0.000005241
     55        1          -0.000003661    0.000006242   -0.000015258
     56        1          -0.000005408   -0.000006143    0.000008801
     57        1          -0.000002127   -0.000000651   -0.000000789
     58        1          -0.000017350   -0.000014203   -0.000023853
     59        8          -0.000084809    0.000189843   -0.000193948
     60        1           0.000073706   -0.000024474    0.000049777
     61        1           0.000127777   -0.000132684    0.000090085
     62        6           0.000070520    0.000025440   -0.000185045
     63        8          -0.000106613    0.000086915    0.000052344
     64        7           0.000119495    0.000053899    0.000207300
     65        6          -0.000095654   -0.000066229   -0.000150373
     66        6          -0.000001181    0.000054488   -0.000001878
     67        8          -0.000063971   -0.000012915    0.000089402
     68        7          -0.000013100    0.000024339   -0.000056997
     69        1           0.000002884   -0.000043541    0.000000378
     70        1           0.000003481   -0.000003980    0.000053930
     71        1          -0.000010704   -0.000038017   -0.000068451
     72        1           0.000017662    0.000003966    0.000010122
     73        6           0.000026718   -0.000005838    0.000017197
     74        1          -0.000010647   -0.000003854    0.000004754
     75        1          -0.000006317   -0.000005928    0.000007314
     76        1          -0.000015473   -0.000007448    0.000000664
     77        6          -0.000054283   -0.000033947   -0.000013414
     78        1           0.000004035    0.000003370    0.000006367
     79        1          -0.000007312    0.000010275    0.000003775
     80        1           0.000011291    0.000021897    0.000020727
     81       29           0.000240367   -0.000288356    0.000375641
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000375641 RMS     0.000063387

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000107370 RMS     0.000022643
 Search for a local minimum.
 Step number  37 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   32   33   34   35   36
                                                     37
 DE= -1.12D-05 DEPred=-5.00D-06 R= 2.23D+00
 TightC=F SS=  1.41D+00  RLast= 6.50D-02 DXNew= 3.4241D+00 1.9499D-01
 Trust test= 2.23D+00 RLast= 6.50D-02 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00032   0.00113   0.00183   0.00230   0.00230
     Eigenvalues ---    0.00230   0.00232   0.00258   0.00303   0.00401
     Eigenvalues ---    0.00461   0.00604   0.00649   0.00725   0.00836
     Eigenvalues ---    0.00884   0.00990   0.01106   0.01263   0.01318
     Eigenvalues ---    0.01376   0.01437   0.01476   0.01571   0.01685
     Eigenvalues ---    0.01784   0.01827   0.01844   0.01856   0.01900
     Eigenvalues ---    0.01972   0.02003   0.02027   0.02077   0.02243
     Eigenvalues ---    0.02257   0.02277   0.02340   0.02379   0.02445
     Eigenvalues ---    0.02584   0.02767   0.02879   0.02904   0.02987
     Eigenvalues ---    0.03490   0.03538   0.03898   0.03940   0.04017
     Eigenvalues ---    0.04173   0.04322   0.04462   0.04630   0.04783
     Eigenvalues ---    0.05099   0.05263   0.05380   0.05381   0.05383
     Eigenvalues ---    0.05389   0.05413   0.05417   0.05471   0.05505
     Eigenvalues ---    0.05522   0.05528   0.05532   0.05771   0.05908
     Eigenvalues ---    0.06307   0.06860   0.07082   0.07446   0.07467
     Eigenvalues ---    0.07581   0.07670   0.08013   0.08304   0.08391
     Eigenvalues ---    0.08843   0.09080   0.09244   0.09453   0.09528
     Eigenvalues ---    0.10428   0.10883   0.11802   0.12087   0.12184
     Eigenvalues ---    0.12516   0.12588   0.12824   0.12877   0.12988
     Eigenvalues ---    0.13254   0.13325   0.13865   0.14680   0.15799
     Eigenvalues ---    0.15903   0.15931   0.15961   0.15988   0.15991
     Eigenvalues ---    0.15995   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16002   0.16003   0.16003   0.16004   0.16009
     Eigenvalues ---    0.16011   0.16023   0.16024   0.16032   0.16046
     Eigenvalues ---    0.16065   0.16190   0.16234   0.16392   0.16745
     Eigenvalues ---    0.17352   0.18110   0.18701   0.20116   0.21127
     Eigenvalues ---    0.21415   0.21737   0.22266   0.22329   0.22697
     Eigenvalues ---    0.22812   0.22896   0.23027   0.23500   0.23677
     Eigenvalues ---    0.23886   0.24300   0.24577   0.24906   0.25103
     Eigenvalues ---    0.25350   0.25872   0.26219   0.27028   0.27453
     Eigenvalues ---    0.27917   0.28074   0.28148   0.28224   0.29703
     Eigenvalues ---    0.30077   0.30377   0.31051   0.31496   0.31631
     Eigenvalues ---    0.31755   0.33604   0.33658   0.33658   0.33664
     Eigenvalues ---    0.33672   0.33817   0.33838   0.33864   0.33896
     Eigenvalues ---    0.33914   0.33970   0.33979   0.33998   0.34026
     Eigenvalues ---    0.34033   0.34050   0.34086   0.34100   0.34114
     Eigenvalues ---    0.34166   0.34168   0.34178   0.34186   0.34199
     Eigenvalues ---    0.34225   0.34231   0.34248   0.34302   0.34453
     Eigenvalues ---    0.34657   0.35373   0.36068   0.36285   0.36331
     Eigenvalues ---    0.36359   0.36390   0.36449   0.37008   0.39295
     Eigenvalues ---    0.39514   0.40226   0.42365   0.42525   0.42783
     Eigenvalues ---    0.45173   0.45188   0.45373   0.45529   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45770   0.47187   0.48564
     Eigenvalues ---    0.49207   0.49376   0.51347   0.53409   0.54755
     Eigenvalues ---    0.54919   0.55023   0.55507   0.72249   0.77335
     Eigenvalues ---    0.794521000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    37   36   35   34   33
 RFO step:  Lambda=-8.34142835D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.17937    0.10333   -0.37216   -0.18830    0.27776
 Iteration  1 RMS(Cart)=  0.00303231 RMS(Int)=  0.00002216
 Iteration  2 RMS(Cart)=  0.00001036 RMS(Int)=  0.00002041
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00002041
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00004   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250  -0.00001   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00001   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00001   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00002   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695  -0.00002   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140  -0.00002   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547  -0.00003   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00002   0.00000   0.00000   0.00000   6.01582
   X21        7.85811  -0.00003   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00002   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220  -0.00004   0.00000   0.00000   0.00000  -0.89220
    R1        2.93343   0.00001   0.00008   0.00001   0.00009   2.93352
    R2        2.07192  -0.00002   0.00001  -0.00004  -0.00002   2.07190
    R3        2.07045   0.00001  -0.00003   0.00002  -0.00001   2.07044
    R4        2.07542   0.00001  -0.00003   0.00003  -0.00001   2.07542
    R5        2.84124   0.00001  -0.00002   0.00003  -0.00001   2.84124
    R6        2.06973   0.00000   0.00001  -0.00001   0.00000   2.06973
    R7        2.07887   0.00000   0.00000  -0.00001   0.00000   2.07886
    R8        2.62239  -0.00003   0.00000  -0.00007  -0.00006   2.62234
    R9        2.65277   0.00003   0.00000   0.00006   0.00005   2.65282
   R10        2.65440   0.00001   0.00012  -0.00003   0.00009   2.65448
   R11        2.03788   0.00001   0.00006   0.00000   0.00006   2.03794
   R12        2.59899   0.00002  -0.00004   0.00000  -0.00006   2.59893
   R13        1.91227   0.00000   0.00000   0.00000   0.00000   1.91227
   R14        2.53314   0.00002   0.00005   0.00004   0.00008   2.53322
   R15        2.03613  -0.00001  -0.00002  -0.00002  -0.00004   2.03609
   R16        4.15551   0.00004   0.00112  -0.00198  -0.00086   4.15465
   R17        2.91797   0.00001   0.00001   0.00003   0.00004   2.91801
   R18        2.07396   0.00000   0.00001   0.00000   0.00001   2.07397
   R19        2.07708   0.00001  -0.00001   0.00001  -0.00001   2.07707
   R20        2.07475  -0.00001   0.00003  -0.00003   0.00000   2.07476
   R21        2.93104   0.00001   0.00000   0.00009   0.00008   2.93112
   R22        2.07609   0.00000   0.00000   0.00000   0.00000   2.07610
   R23        2.07329   0.00000   0.00000   0.00001   0.00000   2.07329
   R24        2.87132   0.00000   0.00018  -0.00005   0.00012   2.87144
   R25        2.06924   0.00000   0.00000  -0.00001  -0.00001   2.06924
   R26        2.07545   0.00000  -0.00003  -0.00001  -0.00004   2.07541
   R27        2.37990   0.00002  -0.00007  -0.00003  -0.00011   2.37980
   R28        2.56803  -0.00002  -0.00012   0.00008  -0.00005   2.56797
   R29        2.11006   0.00008   0.00087  -0.00034   0.00053   2.11059
   R30        2.91846  -0.00001   0.00000  -0.00010  -0.00010   2.91837
   R31        2.07290   0.00000  -0.00001   0.00000  -0.00001   2.07289
   R32        2.07035   0.00001  -0.00001   0.00001  -0.00001   2.07034
   R33        2.07318  -0.00001  -0.00001   0.00000   0.00001   2.07319
   R34        2.84668  -0.00003   0.00004  -0.00010  -0.00005   2.84663
   R35        2.07918   0.00000   0.00001   0.00001   0.00001   2.07919
   R36        2.07936   0.00000   0.00003   0.00002   0.00005   2.07941
   R37        2.62016  -0.00003   0.00003  -0.00004   0.00001   2.62017
   R38        2.65495   0.00004  -0.00004   0.00007   0.00003   2.65498
   R39        2.65244  -0.00003   0.00007  -0.00001   0.00007   2.65251
   R40        2.03604   0.00001   0.00002   0.00001   0.00003   2.03607
   R41        2.59695  -0.00003  -0.00006  -0.00003  -0.00009   2.59686
   R42        1.91307   0.00000   0.00000   0.00001   0.00001   1.91308
   R43        2.53203   0.00001   0.00013  -0.00002   0.00010   2.53213
   R44        2.04163   0.00001  -0.00006   0.00010   0.00004   2.04167
   R45        3.91671   0.00001   0.00067   0.00025   0.00093   3.91764
   R46        2.91833   0.00002  -0.00005   0.00006  -0.00001   2.91832
   R47        2.07246  -0.00001   0.00000  -0.00002  -0.00001   2.07244
   R48        2.07277   0.00001  -0.00001   0.00003   0.00001   2.07278
   R49        2.07022  -0.00001   0.00001  -0.00003  -0.00001   2.07021
   R50        2.84192   0.00002   0.00000   0.00000  -0.00002   2.84190
   R51        2.07914   0.00001   0.00001   0.00002   0.00003   2.07917
   R52        2.07908  -0.00001   0.00000  -0.00002  -0.00002   2.07906
   R53        2.61566   0.00000   0.00005  -0.00004   0.00001   2.61567
   R54        2.65626   0.00001   0.00002   0.00000   0.00002   2.65628
   R55        2.64454   0.00004  -0.00009   0.00007  -0.00003   2.64451
   R56        2.03250   0.00001   0.00002   0.00000   0.00002   2.03253
   R57        2.59881   0.00001  -0.00007   0.00002  -0.00005   2.59876
   R58        1.91312   0.00000   0.00000   0.00000   0.00000   1.91312
   R59        2.52678  -0.00002   0.00010  -0.00002   0.00008   2.52686
   R60        2.03540   0.00000   0.00000   0.00000   0.00001   2.03541
   R61        3.79102   0.00003   0.00019   0.00017   0.00036   3.79137
   R62        1.85464   0.00003  -0.00015   0.00000  -0.00015   1.85449
   R63        2.50923  -0.00011  -0.00203   0.00029  -0.00175   2.50748
   R64        3.61808  -0.00004   0.00046  -0.00009   0.00036   3.61844
   R65        2.38127   0.00008   0.00030   0.00000   0.00028   2.38155
   R66        2.60165  -0.00006  -0.00040   0.00011  -0.00034   2.60131
   R67        2.87318  -0.00005  -0.00010  -0.00008  -0.00017   2.87301
   R68        6.60002  -0.00003  -0.00944   0.01703   0.00762   6.60764
   R69        2.75938   0.00010   0.00040   0.00003   0.00040   2.75978
   R70        1.91373   0.00001   0.00000   0.00002   0.00002   1.91375
   R71        2.89997  -0.00005   0.00001  -0.00015  -0.00018   2.89979
   R72        2.07090   0.00002  -0.00024   0.00008  -0.00015   2.07075
   R73        2.07317   0.00000  -0.00005   0.00002  -0.00003   2.07314
   R74        2.41576  -0.00002   0.00022  -0.00009   0.00015   2.41591
   R75        2.55299   0.00001  -0.00007   0.00002  -0.00004   2.55294
   R76        4.21475  -0.00006  -0.00194   0.00115  -0.00077   4.21398
   R77        1.91783   0.00000   0.00003  -0.00001   0.00002   1.91785
   R78        2.78548  -0.00001  -0.00008   0.00000  -0.00008   2.78539
   R79        2.07023  -0.00001   0.00003  -0.00001   0.00002   2.07025
   R80        2.06275   0.00000  -0.00002   0.00000  -0.00001   2.06274
   R81        2.07062   0.00002   0.00003   0.00001   0.00004   2.07066
   R82        2.07161   0.00001  -0.00008   0.00004  -0.00004   2.07157
   R83        2.06906  -0.00001   0.00006  -0.00004   0.00002   2.06908
   R84        2.06974   0.00000   0.00000   0.00001   0.00001   2.06975
    A1        1.92444   0.00001  -0.00011   0.00008  -0.00003   1.92441
    A2        1.93237   0.00000  -0.00003  -0.00002  -0.00005   1.93231
    A3        1.94979   0.00000  -0.00005  -0.00001  -0.00005   1.94974
    A4        1.88884   0.00000   0.00004   0.00001   0.00004   1.88887
    A5        1.87913   0.00000   0.00007   0.00001   0.00007   1.87920
    A6        1.88727   0.00000   0.00009  -0.00006   0.00003   1.88730
    A7        1.97965   0.00002   0.00006   0.00003   0.00004   1.97969
    A8        1.90633  -0.00001   0.00001  -0.00008  -0.00005   1.90627
    A9        1.90957   0.00000  -0.00012   0.00006  -0.00005   1.90952
   A10        1.88460   0.00000   0.00006  -0.00001   0.00006   1.88467
   A11        1.92187  -0.00001  -0.00004   0.00001  -0.00003   1.92184
   A12        1.85766   0.00000   0.00004  -0.00001   0.00003   1.85768
   A13        2.30641   0.00000   0.00008  -0.00005   0.00004   2.30646
   A14        2.14570   0.00001  -0.00008   0.00008  -0.00003   2.14566
   A15        1.83066  -0.00001   0.00001  -0.00004  -0.00001   1.83065
   A16        1.91819   0.00002  -0.00001   0.00005   0.00002   1.91821
   A17        2.24034  -0.00001   0.00005  -0.00004   0.00002   2.24036
   A18        2.12463  -0.00001  -0.00004  -0.00001  -0.00004   2.12459
   A19        1.89531   0.00001   0.00002   0.00003   0.00004   1.89535
   A20        2.19129  -0.00001   0.00000  -0.00003  -0.00003   2.19125
   A21        2.19658   0.00000  -0.00001   0.00001  -0.00001   2.19657
   A22        1.92266  -0.00001   0.00003  -0.00004  -0.00001   1.92264
   A23        2.16187   0.00000  -0.00009   0.00004  -0.00005   2.16181
   A24        2.19866   0.00001   0.00006   0.00001   0.00006   2.19872
   A25        1.85795  -0.00001  -0.00004   0.00000  -0.00004   1.85791
   A26        2.21133   0.00011   0.00077   0.00004   0.00086   2.21219
   A27        2.21148  -0.00010  -0.00077  -0.00014  -0.00097   2.21050
   A28        1.93922   0.00000   0.00002  -0.00001   0.00001   1.93923
   A29        1.93542   0.00000  -0.00010   0.00001  -0.00009   1.93533
   A30        1.93072   0.00000   0.00012  -0.00004   0.00008   1.93080
   A31        1.89125   0.00000  -0.00009  -0.00001  -0.00009   1.89116
   A32        1.88205   0.00000   0.00001   0.00003   0.00003   1.88208
   A33        1.88323   0.00000   0.00004   0.00002   0.00006   1.88329
   A34        1.97253   0.00002  -0.00023   0.00013  -0.00012   1.97241
   A35        1.91451   0.00000  -0.00002   0.00002   0.00002   1.91453
   A36        1.91221  -0.00001   0.00012  -0.00005   0.00007   1.91228
   A37        1.89367  -0.00001   0.00014  -0.00006   0.00009   1.89375
   A38        1.89522  -0.00001   0.00005  -0.00006  -0.00001   1.89521
   A39        1.87295   0.00000  -0.00005   0.00002  -0.00003   1.87292
   A40        1.93238   0.00000  -0.00011  -0.00014  -0.00026   1.93212
   A41        1.93812   0.00000  -0.00012  -0.00005  -0.00017   1.93795
   A42        1.90477   0.00000   0.00012  -0.00004   0.00008   1.90486
   A43        1.90560   0.00000   0.00006   0.00000   0.00006   1.90566
   A44        1.89080   0.00001  -0.00003   0.00012   0.00010   1.89090
   A45        1.89109   0.00000   0.00009   0.00012   0.00021   1.89130
   A46        2.14507  -0.00001  -0.00003   0.00004   0.00002   2.14509
   A47        2.00872   0.00000  -0.00007   0.00000  -0.00008   2.00864
   A48        2.12847   0.00001   0.00010  -0.00003   0.00008   2.12854
   A49        1.91275   0.00000   0.00019  -0.00009   0.00011   1.91286
   A50        1.93995   0.00001   0.00006  -0.00001   0.00005   1.94000
   A51        1.92283   0.00000  -0.00002  -0.00005  -0.00006   1.92277
   A52        1.94168   0.00000  -0.00012   0.00011  -0.00002   1.94166
   A53        1.87892   0.00000   0.00004   0.00001   0.00005   1.87897
   A54        1.89197   0.00000   0.00000   0.00005   0.00004   1.89201
   A55        1.88647   0.00000   0.00005  -0.00011  -0.00006   1.88641
   A56        1.97458  -0.00003   0.00014  -0.00012   0.00006   1.97463
   A57        1.90337   0.00001   0.00010   0.00003   0.00012   1.90349
   A58        1.90609   0.00001  -0.00011   0.00001  -0.00011   1.90598
   A59        1.91048   0.00001  -0.00006   0.00001  -0.00006   1.91042
   A60        1.90913   0.00001  -0.00002   0.00001  -0.00001   1.90912
   A61        1.85645   0.00000  -0.00007   0.00007   0.00000   1.85645
   A62        2.31180   0.00000   0.00009   0.00005   0.00016   2.31196
   A63        2.14418   0.00000  -0.00006  -0.00009  -0.00017   2.14401
   A64        1.82711   0.00001  -0.00004   0.00005   0.00001   1.82712
   A65        1.91158  -0.00001   0.00004  -0.00003   0.00001   1.91159
   A66        2.25005   0.00000  -0.00008   0.00000  -0.00008   2.24997
   A67        2.12125   0.00000   0.00004   0.00002   0.00006   2.12132
   A68        1.90720  -0.00001   0.00007  -0.00008   0.00000   1.90720
   A69        2.18989   0.00001   0.00001   0.00007   0.00007   2.18997
   A70        2.18600   0.00000  -0.00009   0.00001  -0.00007   2.18593
   A71        1.90547  -0.00001   0.00000   0.00006   0.00006   1.90552
   A72        2.19933   0.00002   0.00009  -0.00009   0.00000   2.19933
   A73        2.17829  -0.00001  -0.00009   0.00003  -0.00006   2.17823
   A74        1.87341   0.00002  -0.00007   0.00000  -0.00008   1.87334
   A75        2.20206   0.00000  -0.00010  -0.00031  -0.00039   2.20167
   A76        2.20763  -0.00002   0.00018   0.00033   0.00050   2.20813
   A77        1.94019   0.00000   0.00003   0.00002   0.00004   1.94023
   A78        1.94158  -0.00001   0.00000  -0.00007  -0.00005   1.94153
   A79        1.92398   0.00000   0.00001  -0.00001   0.00000   1.92398
   A80        1.89270   0.00000   0.00001   0.00001   0.00002   1.89272
   A81        1.87976   0.00001   0.00001   0.00006   0.00006   1.87982
   A82        1.88354   0.00000  -0.00006  -0.00001  -0.00007   1.88348
   A83        1.94998   0.00003   0.00006  -0.00005  -0.00002   1.94996
   A84        1.90982  -0.00001  -0.00012   0.00003  -0.00010   1.90972
   A85        1.90735  -0.00001   0.00011   0.00000   0.00013   1.90748
   A86        1.91826  -0.00001  -0.00007   0.00005  -0.00001   1.91825
   A87        1.91850  -0.00001   0.00007  -0.00005   0.00002   1.91852
   A88        1.85760   0.00000  -0.00005   0.00003  -0.00002   1.85758
   A89        2.28388   0.00002   0.00008  -0.00011  -0.00004   2.28384
   A90        2.17044  -0.00001  -0.00006   0.00011   0.00005   2.17049
   A91        1.82887  -0.00001  -0.00002   0.00000  -0.00001   1.82886
   A92        1.91362   0.00000   0.00002   0.00001   0.00001   1.91363
   A93        2.24800   0.00000   0.00001  -0.00007  -0.00006   2.24795
   A94        2.12145   0.00000  -0.00002   0.00006   0.00005   2.12150
   A95        1.90035   0.00001   0.00002   0.00000   0.00002   1.90037
   A96        2.19303   0.00000  -0.00006   0.00002  -0.00004   2.19299
   A97        2.18980   0.00000   0.00004  -0.00002   0.00002   2.18982
   A98        1.90930   0.00000  -0.00002   0.00001  -0.00001   1.90929
   A99        2.19778   0.00000   0.00013  -0.00002   0.00011   2.19789
   A100       2.17610   0.00000  -0.00012   0.00002  -0.00010   2.17600
   A101       1.87263   0.00000   0.00000  -0.00002  -0.00002   1.87262
   A102       2.19520  -0.00001   0.00121  -0.00025   0.00098   2.19619
   A103       2.21300   0.00002  -0.00123   0.00037  -0.00087   2.21213
   A104       1.77227   0.00008   0.00250   0.00033   0.00287   1.77514
   A105       2.00068  -0.00004  -0.00108  -0.00038  -0.00143   1.99925
   A106       2.29347  -0.00008  -0.00124   0.00055  -0.00067   2.29280
   A107       2.12944  -0.00002  -0.00008   0.00007  -0.00001   2.12943
   A108       2.12748  -0.00002  -0.00002  -0.00015  -0.00016   2.12732
   A109       2.02613   0.00003   0.00010   0.00006   0.00017   2.02630
   A110       1.92537  -0.00001   0.00057  -0.00230  -0.00170   1.92367
   A111       2.14136   0.00000  -0.00010  -0.00005  -0.00017   2.14119
   A112       2.07152   0.00002   0.00024   0.00009   0.00035   2.07186
   A113       2.07011  -0.00002  -0.00016  -0.00001  -0.00016   2.06996
   A114       1.98282   0.00006  -0.00034   0.00025  -0.00009   1.98273
   A115       1.88943  -0.00002  -0.00037  -0.00028  -0.00063   1.88880
   A116       1.91588  -0.00003  -0.00028   0.00016  -0.00012   1.91575
   A117       1.83767  -0.00002   0.00039  -0.00013   0.00025   1.83792
   A118       1.93739   0.00001   0.00014   0.00021   0.00035   1.93775
   A119       1.89687   0.00000   0.00051  -0.00027   0.00024   1.89711
   A120       2.11204  -0.00005   0.00000  -0.00009  -0.00004   2.11200
   A121       2.02832   0.00004   0.00019   0.00005   0.00021   2.02853
   A122       2.14210   0.00001  -0.00018   0.00002  -0.00018   2.14192
   A123       2.04472   0.00002   0.00004   0.00012   0.00017   2.04489
   A124       2.06319   0.00000  -0.00007  -0.00008  -0.00015   2.06304
   A125       2.16397  -0.00003  -0.00012  -0.00004  -0.00016   2.16381
   A126       2.04316   0.00003  -0.00003   0.00009   0.00007   2.04322
   A127       1.92132   0.00001  -0.00005   0.00012   0.00007   1.92139
   A128       1.89178   0.00000   0.00010  -0.00005   0.00005   1.89183
   A129       1.91127   0.00000   0.00020  -0.00008   0.00012   1.91140
   A130       1.91052   0.00000   0.00009  -0.00003   0.00007   1.91058
   A131       1.92142  -0.00001  -0.00025   0.00006  -0.00019   1.92123
   A132       1.90721  -0.00001  -0.00009  -0.00003  -0.00011   1.90710
   A133       1.90334  -0.00001  -0.00004  -0.00006  -0.00010   1.90324
   A134       1.90482   0.00000   0.00003   0.00006   0.00009   1.90490
   A135       1.97808   0.00002  -0.00002   0.00006   0.00004   1.97812
   A136       1.87356   0.00000   0.00007  -0.00007  -0.00001   1.87356
   A137       1.89641  -0.00002   0.00014  -0.00015  -0.00001   1.89639
   A138       1.90481   0.00001  -0.00017   0.00016  -0.00001   1.90480
   A139       1.87977   0.00003  -0.00018   0.00219   0.00210   1.88187
   A140       1.60785  -0.00002  -0.00067   0.00024  -0.00038   1.60747
   A141       1.70775   0.00001  -0.00003  -0.00014  -0.00024   1.70751
   A142       3.08016  -0.00005  -0.00079   0.00031  -0.00038   3.07978
   A143       1.79355  -0.00004  -0.00162   0.00085  -0.00089   1.79266
   A144       1.61993  -0.00001  -0.00029  -0.00031  -0.00057   1.61936
   A145       1.58124   0.00005  -0.00010   0.00006  -0.00005   1.58120
   A146       1.30682   0.00001   0.00040  -0.00168  -0.00122   1.30560
   A147       1.48892  -0.00001  -0.00007   0.00074   0.00075   1.48967
   A148       1.50694   0.00003   0.00077  -0.00024   0.00054   1.50748
   A149       1.47357   0.00002   0.00078  -0.00091  -0.00020   1.47337
   A150       1.48118  -0.00007   0.00027  -0.00014   0.00013   1.48131
   A151       1.30381   0.00001   0.00143  -0.00140  -0.00001   1.30380
   A152       3.09136  -0.00002   0.00085   0.00023   0.00109   3.09245
   A153       3.67332  -0.00002  -0.00180   0.00304   0.00121   3.67453
   A154       3.31560  -0.00002  -0.00071   0.00010  -0.00063   3.31497
   A155       3.33352  -0.00007  -0.00144  -0.00095  -0.00240   3.33112
   A156       3.13523  -0.00002  -0.00009   0.00029   0.00016   3.13539
   A157       3.26015   0.00005  -0.00067   0.00023  -0.00041   3.25974
    D1        3.12606   0.00000   0.00004  -0.00003   0.00001   3.12607
    D2        1.02313   0.00000  -0.00008   0.00002  -0.00006   1.02307
    D3       -1.00391   0.00000  -0.00006   0.00004  -0.00003  -1.00394
    D4        1.03628   0.00000   0.00008  -0.00007   0.00002   1.03630
    D5       -1.06664   0.00000  -0.00005  -0.00002  -0.00005  -1.06669
    D6       -3.09368   0.00000  -0.00003   0.00000  -0.00002  -3.09371
    D7       -1.06825   0.00000   0.00002   0.00003   0.00005  -1.06820
    D8        3.11201   0.00000  -0.00010   0.00008  -0.00002   3.11199
    D9        1.08497   0.00000  -0.00008   0.00010   0.00001   1.08497
   D10       -1.89417   0.00001  -0.00067   0.00150   0.00082  -1.89335
   D11        1.21163   0.00000  -0.00024   0.00095   0.00071   1.21233
   D12        0.22100   0.00000  -0.00057   0.00140   0.00083   0.22183
   D13       -2.95639   0.00000  -0.00014   0.00086   0.00071  -2.95568
   D14        2.24255   0.00000  -0.00052   0.00139   0.00088   2.24344
   D15       -0.93483   0.00000  -0.00009   0.00085   0.00076  -0.93407
   D16        3.10813  -0.00001   0.00021  -0.00016   0.00004   3.10817
   D17       -0.04039   0.00001   0.00040  -0.00027   0.00013  -0.04026
   D18       -0.00238  -0.00001  -0.00016   0.00031   0.00014  -0.00224
   D19        3.13229   0.00001   0.00002   0.00020   0.00023   3.13252
   D20       -3.11470   0.00000  -0.00006   0.00013   0.00007  -3.11463
   D21        0.03198   0.00001  -0.00001   0.00035   0.00034   0.03232
   D22       -0.00057   0.00000   0.00027  -0.00029  -0.00001  -0.00058
   D23       -3.13707   0.00001   0.00032  -0.00007   0.00025  -3.13682
   D24        0.00449   0.00001  -0.00001  -0.00021  -0.00021   0.00428
   D25       -3.06593   0.00004   0.00065   0.00132   0.00199  -3.06394
   D26       -3.13072  -0.00001  -0.00018  -0.00012  -0.00030  -3.13101
   D27        0.08205   0.00002   0.00049   0.00142   0.00190   0.08396
   D28        0.00347   0.00000  -0.00029   0.00017  -0.00012   0.00334
   D29       -3.13444   0.00000   0.00009   0.00007   0.00015  -3.13429
   D30        3.13994   0.00000  -0.00035  -0.00005  -0.00039   3.13956
   D31        0.00203   0.00000   0.00004  -0.00015  -0.00011   0.00192
   D32       -0.00483  -0.00001   0.00019   0.00002   0.00020  -0.00462
   D33        3.06558  -0.00002  -0.00039  -0.00150  -0.00190   3.06369
   D34        3.13299  -0.00001  -0.00021   0.00012  -0.00008   3.13291
   D35       -0.07979  -0.00002  -0.00078  -0.00140  -0.00218  -0.08197
   D36        1.70423   0.00000  -0.00027  -0.00166  -0.00195   1.70227
   D37       -2.94469  -0.00001  -0.00078  -0.00178  -0.00256  -2.94725
   D38        0.07834  -0.00006  -0.00011  -0.00202  -0.00215   0.07619
   D39       -2.19272   0.00001  -0.00365   0.01619   0.01251  -2.18020
   D40       -1.43100   0.00001  -0.00018  -0.00195  -0.00212  -1.43312
   D41       -1.35219   0.00002   0.00048   0.00016   0.00062  -1.35157
   D42        0.28208   0.00001  -0.00004   0.00004   0.00002   0.28209
   D43       -2.97807  -0.00004   0.00063  -0.00020   0.00042  -2.97765
   D44        1.03405   0.00003  -0.00290   0.01801   0.01509   1.04914
   D45        1.79577   0.00004   0.00057  -0.00013   0.00046   1.79623
   D46        1.09431   0.00000   0.00009  -0.00018  -0.00009   1.09423
   D47       -3.07331   0.00000   0.00010  -0.00015  -0.00005  -3.07336
   D48       -1.02159   0.00000   0.00010  -0.00015  -0.00004  -1.02163
   D49       -1.01024   0.00000   0.00026  -0.00017   0.00008  -1.01015
   D50        1.10532   0.00000   0.00026  -0.00014   0.00012   1.10544
   D51       -3.12614   0.00000   0.00027  -0.00013   0.00013  -3.12601
   D52       -3.09906   0.00000   0.00019  -0.00018   0.00001  -3.09904
   D53       -0.98350   0.00000   0.00020  -0.00015   0.00005  -0.98345
   D54        1.06823   0.00000   0.00020  -0.00014   0.00006   1.06829
   D55       -1.05392   0.00001  -0.00064   0.00113   0.00049  -1.05342
   D56        1.06600   0.00000  -0.00073   0.00100   0.00028   1.06628
   D57       -3.13362   0.00000  -0.00061   0.00109   0.00048  -3.13313
   D58        3.10196   0.00000  -0.00057   0.00105   0.00049   3.10245
   D59       -1.06131   0.00000  -0.00065   0.00093   0.00027  -1.06104
   D60        1.02226   0.00000  -0.00054   0.00102   0.00048   1.02274
   D61        1.07157   0.00000  -0.00061   0.00110   0.00049   1.07206
   D62       -3.09170   0.00000  -0.00070   0.00097   0.00027  -3.09143
   D63       -1.00813   0.00000  -0.00058   0.00106   0.00048  -1.00765
   D64       -0.97681  -0.00002  -0.00169  -0.00197  -0.00366  -0.98047
   D65        2.11916   0.00001  -0.00165  -0.00163  -0.00329   2.11587
   D66       -3.11579  -0.00002  -0.00150  -0.00182  -0.00331  -3.11910
   D67       -0.01982   0.00001  -0.00146  -0.00148  -0.00294  -0.02276
   D68        1.11130  -0.00002  -0.00163  -0.00202  -0.00365   1.10764
   D69       -2.07592   0.00001  -0.00159  -0.00169  -0.00328  -2.07920
   D70       -2.99156  -0.00001  -0.00042   0.00097   0.00055  -2.99101
   D71        0.10489   0.00002  -0.00039   0.00130   0.00091   0.10581
   D72       -0.03011   0.00002  -0.00017   0.00093   0.00075  -0.02936
   D73        2.30802   0.00000   0.00095   0.00176   0.00271   2.31073
   D74       -1.05949   0.00000   0.00073  -0.00045   0.00029  -1.05921
   D75        1.07097  -0.00001   0.00082  -0.00050   0.00033   1.07131
   D76        3.09299   0.00000   0.00074  -0.00040   0.00035   3.09333
   D77       -3.14070   0.00000   0.00065  -0.00042   0.00023  -3.14047
   D78       -1.01023   0.00000   0.00075  -0.00047   0.00028  -1.00996
   D79        1.01178   0.00000   0.00066  -0.00036   0.00029   1.01207
   D80        1.05072   0.00000   0.00068  -0.00032   0.00036   1.05108
   D81       -3.10200   0.00000   0.00078  -0.00037   0.00040  -3.10159
   D82       -1.07998   0.00001   0.00069  -0.00026   0.00041  -1.07957
   D83        0.26357  -0.00001   0.00177  -0.00778  -0.00602   0.25756
   D84       -2.89585  -0.00001   0.00135  -0.00709  -0.00576  -2.90161
   D85       -1.86292  -0.00001   0.00159  -0.00774  -0.00616  -1.86908
   D86        1.26084   0.00000   0.00116  -0.00706  -0.00591   1.25494
   D87        2.39257  -0.00002   0.00171  -0.00784  -0.00612   2.38645
   D88       -0.76685  -0.00001   0.00128  -0.00715  -0.00587  -0.77272
   D89        3.12978  -0.00001  -0.00038   0.00069   0.00030   3.13008
   D90        0.01483   0.00000  -0.00030   0.00077   0.00046   0.01529
   D91        0.00367  -0.00002  -0.00001   0.00010   0.00008   0.00375
   D92       -3.11127   0.00000   0.00007   0.00017   0.00024  -3.11103
   D93       -3.13005   0.00000   0.00010  -0.00068  -0.00056  -3.13061
   D94       -0.00214   0.00000  -0.00005  -0.00065  -0.00070  -0.00284
   D95       -0.00205   0.00000  -0.00022  -0.00015  -0.00037  -0.00242
   D96        3.12585   0.00000  -0.00037  -0.00013  -0.00050   3.12535
   D97       -0.00402   0.00003   0.00024  -0.00001   0.00023  -0.00379
   D98       -3.13244   0.00001  -0.00061  -0.00177  -0.00237  -3.13481
   D99        3.11324   0.00001   0.00017  -0.00008   0.00009   3.11333
   D100      -0.01517  -0.00001  -0.00068  -0.00184  -0.00252  -0.01770
   D101      -0.00038   0.00001   0.00038   0.00015   0.00053   0.00015
   D102      -3.12732   0.00000   0.00032   0.00013   0.00044  -3.12688
   D103      -3.12832   0.00001   0.00053   0.00013   0.00066  -3.12766
   D104       0.02792   0.00000   0.00047   0.00011   0.00057   0.02850
   D105       0.00265  -0.00002  -0.00038  -0.00009  -0.00046   0.00219
   D106       3.13101  -0.00001   0.00049   0.00168   0.00215   3.13316
   D107       3.12981  -0.00001  -0.00031  -0.00007  -0.00038   3.12943
   D108      -0.02501   0.00001   0.00055   0.00170   0.00224  -0.02278
   D109      -0.00803  -0.00002   0.00036   0.00153   0.00195  -0.00608
   D110      -1.63348   0.00001   0.00117   0.00123   0.00240  -1.63109
   D111       1.70995   0.00001   0.00028   0.00153   0.00180   1.71175
   D112      -3.10600   0.00001   0.00113   0.00050   0.00155  -3.10446
   D113      -3.13398  -0.00004  -0.00065  -0.00056  -0.00115  -3.13512
   D114       1.52375  -0.00002   0.00016  -0.00086  -0.00070   1.52306
   D115      -1.41600  -0.00002  -0.00073  -0.00057  -0.00130  -1.41729
   D116       0.05123  -0.00001   0.00012  -0.00159  -0.00154   0.04969
   D117      -1.06236   0.00001   0.00001   0.00035   0.00034  -1.06202
   D118       3.09238   0.00000   0.00014   0.00031   0.00044   3.09282
   D119       1.06469   0.00000   0.00021   0.00025   0.00045   1.06514
   D120       1.04887   0.00000   0.00003   0.00033   0.00036   1.04923
   D121      -1.07957   0.00000   0.00016   0.00028   0.00046  -1.07912
   D122      -3.10727   0.00000   0.00023   0.00023   0.00046  -3.10680
   D123       3.13766   0.00000  -0.00004   0.00027   0.00024   3.13790
   D124       1.00922  -0.00001   0.00010   0.00022   0.00033   1.00955
   D125      -1.01848   0.00000   0.00017   0.00017   0.00034  -1.01813
   D126       0.12449  -0.00001  -0.00083  -0.00100  -0.00181   0.12268
   D127      -3.01945  -0.00002  -0.00038  -0.00192  -0.00228  -3.02173
   D128       2.24807   0.00000  -0.00099  -0.00096  -0.00196   2.24611
   D129      -0.89587  -0.00002  -0.00055  -0.00189  -0.00243  -0.89830
   D130      -1.99612  -0.00001  -0.00106  -0.00092  -0.00197  -1.99810
   D131       1.14312  -0.00003  -0.00061  -0.00185  -0.00245   1.14067
   D132      -3.14057   0.00000   0.00020   0.00030   0.00052  -3.14005
   D133       0.01716   0.00001  -0.00009   0.00027   0.00018   0.01734
   D134       0.00303   0.00002  -0.00018   0.00109   0.00092   0.00395
   D135      -3.12243   0.00003  -0.00048   0.00106   0.00058  -3.12185
   D136       3.14031  -0.00002  -0.00034  -0.00075  -0.00110   3.13921
   D137      -0.00042   0.00001  -0.00007   0.00018   0.00010  -0.00032
   D138      -0.00312  -0.00003   0.00001  -0.00147  -0.00147  -0.00459
   D139       3.13933  -0.00001   0.00028  -0.00054  -0.00026   3.13907
   D140      -0.00186   0.00000   0.00029  -0.00031  -0.00003  -0.00189
   D141       3.07005   0.00005   0.00021   0.00124   0.00142   3.07148
   D142       3.12498   0.00000   0.00056  -0.00029   0.00028   3.12526
   D143      -0.08629   0.00004   0.00048   0.00126   0.00173  -0.08456
   D144       0.00210   0.00004   0.00017   0.00135   0.00152   0.00362
   D145      -3.13594   0.00002  -0.00015   0.00050   0.00036  -3.13559
   D146      -3.14035   0.00001  -0.00010   0.00042   0.00032  -3.14003
   D147       0.00479  -0.00001  -0.00041  -0.00043  -0.00085   0.00395
   D148      -0.00017  -0.00002  -0.00028  -0.00064  -0.00092  -0.00108
   D149      -3.07116  -0.00007  -0.00031  -0.00217  -0.00248  -3.07364
   D150       3.13793   0.00000   0.00004   0.00020   0.00023   3.13816
   D151       0.06693  -0.00005   0.00000  -0.00134  -0.00133   0.06560
   D152      -1.39717  -0.00006  -0.00081  -0.00068  -0.00157  -1.39874
   D153       0.48511  -0.00004  -0.00105   0.00152   0.00048   0.48560
   D154       1.78651  -0.00003  -0.00063  -0.00008  -0.00063   1.78588
   D155       3.09428  -0.00002   0.00075  -0.00151  -0.00071   3.09356
   D156       1.66131   0.00000  -0.00084   0.00114   0.00022   1.66153
   D157      -2.73959   0.00002  -0.00108   0.00334   0.00227  -2.73732
   D158      -1.43819   0.00003  -0.00065   0.00174   0.00115  -1.43704
   D159      -0.13043   0.00004   0.00073   0.00031   0.00107  -0.12935
   D160       1.87016   0.00005   0.00442   0.00173   0.00623   1.87639
   D161      -0.01416   0.00001   0.00462  -0.00049   0.00413  -0.01003
   D162      -1.31863   0.00001   0.00418   0.00124   0.00536  -1.31327
   D163      -2.62911   0.00000   0.00282   0.00259   0.00537  -2.62374
   D164      -0.47297   0.00007   0.00294   0.00087   0.00389  -0.46908
   D165      -2.35728   0.00003   0.00313  -0.00135   0.00179  -2.35550
   D166       2.62144   0.00003   0.00269   0.00038   0.00302   2.62445
   D167       1.31095   0.00001   0.00133   0.00172   0.00302   1.31398
   D168       0.89532   0.00001   0.00004  -0.00016  -0.00011   0.89522
   D169      -2.26438  -0.00002   0.00082  -0.00129  -0.00045  -2.26484
   D170       0.03705  -0.00005   0.00149  -0.00140   0.00011   0.03716
   D171      -3.12625  -0.00002   0.00107   0.00025   0.00134  -3.12492
   D172      -3.08741  -0.00002   0.00075  -0.00033   0.00044  -3.08697
   D173       0.03247   0.00001   0.00034   0.00132   0.00167   0.03414
   D174      -1.14375   0.00002   0.00375  -0.00044   0.00331  -1.14045
   D175       0.89801   0.00002   0.00383  -0.00053   0.00329   0.90130
   D176       3.02462   0.00003   0.00362  -0.00025   0.00337   3.02799
   D177       1.98074  -0.00001   0.00448  -0.00151   0.00298   1.98371
   D178      -2.26069  -0.00002   0.00456  -0.00160   0.00296  -2.25773
   D179      -0.13407   0.00000   0.00435  -0.00132   0.00304  -0.13104
   D180       0.53075  -0.00002   0.00265  -0.01811  -0.01546   0.51530
   D181       2.92933   0.00000  -0.00055  -0.00048  -0.00104   2.92829
   D182       1.28524   0.00000  -0.00022  -0.00012  -0.00036   1.28488
   D183      -1.74582   0.00005  -0.00089   0.00002  -0.00090  -1.74672
   D184      -0.24162  -0.00003  -0.00092   0.00023  -0.00071  -0.24233
   D185      -1.77033   0.00000   0.00007  -0.00252  -0.00244  -1.77278
   D186       0.26411   0.00000   0.00011  -0.00271  -0.00259   0.26152
   D187       2.33216  -0.00003   0.00035  -0.00311  -0.00275   2.32941
   D188       1.39295  -0.00003   0.00048  -0.00417  -0.00368   1.38928
   D189      -2.85578  -0.00004   0.00052  -0.00435  -0.00383  -2.85961
   D190      -0.78774  -0.00006   0.00076  -0.00475  -0.00398  -0.79172
   D191       0.78256   0.00001  -0.00121   0.00232   0.00112   0.78369
   D192      -2.39867   0.00000  -0.00087   0.00162   0.00076  -2.39791
   D193      -1.28195   0.00002  -0.00083   0.00260   0.00178  -1.28017
   D194       1.82000   0.00000  -0.00049   0.00190   0.00142   1.82142
   D195       2.95167   0.00002  -0.00173   0.00289   0.00117   2.95284
   D196      -0.22957   0.00001  -0.00139   0.00220   0.00081  -0.22876
   D197       1.26248   0.00001  -0.00105   0.00062  -0.00042   1.26206
   D198      -1.83684   0.00002  -0.00142   0.00136  -0.00004  -1.83687
   D199      -0.00506   0.00002  -0.00163   0.00071  -0.00092  -0.00598
   D200      -2.96964   0.00004  -0.00010   0.00086   0.00076  -2.96888
   D201       3.09614   0.00001  -0.00128   0.00000  -0.00128   3.09486
   D202       0.13156   0.00002   0.00025   0.00015   0.00040   0.13196
   D203       1.96011   0.00001   0.00166  -0.00121   0.00035   1.96046
   D204      -2.72869   0.00000   0.00123  -0.00106   0.00013  -2.72857
   D205       0.26883   0.00002   0.00153  -0.00098   0.00052   0.26935
   D206      -1.22543  -0.00002   0.00090  -0.00017   0.00076  -1.22466
   D207      -2.28747  -0.00001  -0.00118   0.00109  -0.00008  -2.28756
   D208      -0.19832   0.00000  -0.00103   0.00110   0.00006  -0.19825
   D209       1.88096  -0.00001  -0.00096   0.00099   0.00003   1.88098
   D210       1.02926   0.00000   0.00034   0.00126   0.00160   1.03086
   D211       3.11842   0.00001   0.00048   0.00126   0.00175   3.12016
   D212      -1.08549   0.00001   0.00055   0.00115   0.00171  -1.08379
         Item               Value     Threshold  Converged?
 Maximum Force            0.000107     0.000450     YES
 RMS     Force            0.000023     0.000300     YES
 Maximum Displacement     0.023515     0.001800     NO 
 RMS     Displacement     0.003030     0.001200     NO 
 Predicted change in Energy=-2.743601D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.604648    3.259139   -2.279810
      2          6           0        4.056188    1.939390   -2.885826
      3          6           0        2.659437    1.610558   -2.436912
      4          6           0        2.160762    0.637786   -1.582105
      5          7           0        1.535245    2.350341   -2.836412
      6          6           0        0.421722    1.818111   -2.229588
      7          7           0        0.768661    0.778394   -1.457823
      8          6           0        5.411582    0.784414    0.704650
      9          6           0        5.910844   -0.373792    1.595538
     10          6           0        5.291532   -1.743428    1.212919
     11          6           0        3.778792   -1.706373    1.351240
     12          8           0        3.197326   -1.393440    2.423571
     13          8           0        3.089242   -1.983385    0.213510
     14          6           0        0.108361    4.818701    3.050399
     15          6           0       -0.517997    3.684902    3.891315
     16          6           0       -0.783089    2.434217    3.094650
     17          6           0       -0.347861    2.007833    1.849160
     18          7           0       -1.593060    1.387660    3.566417
     19          6           0       -1.632149    0.385477    2.626990
     20          7           0       -0.884162    0.740329    1.573401
     21          6           0       -4.373173    4.141455   -0.956854
     22          6           0       -4.793914    2.936873   -1.826825
     23          6           0       -3.847630    1.778740   -1.669023
     24          6           0       -2.783780    1.590151   -0.803845
     25          7           0       -3.898126    0.602654   -2.437200
     26          6           0       -2.888435   -0.237988   -2.030951
     27          7           0       -2.200593    0.340306   -1.040779
     28          1           0        5.628493    3.440042   -2.627824
     29          1           0        4.618965    3.206528   -1.185539
     30          1           0        3.995245    4.124680   -2.572473
     31          1           0        4.709227    1.109915   -2.594111
     32          1           0        4.097104    1.996539   -3.983665
     33          1           0        2.700681   -0.139625   -1.065255
     34          1           0        1.545014    3.139806   -3.469379
     35          1           0       -0.577423    2.195680   -2.371210
     36          1           0        4.329115    0.928776    0.813854
     37          1           0        5.629242    0.586122   -0.354315
     38          1           0        5.905812    1.725217    0.980409
     39          1           0        7.004152   -0.452733    1.521934
     40          1           0        5.668757   -0.161270    2.644320
     41          1           0        5.552328   -2.019581    0.185916
     42          1           0        5.681515   -2.516357    1.888693
     43          1           0        1.075077    4.513218    2.631605
     44          1           0        0.281174    5.701506    3.675761
     45          1           0       -0.550601    5.110928    2.223375
     46          1           0        0.151579    3.449004    4.731906
     47          1           0       -1.459508    4.041429    4.335472
     48          1           0        0.315507    2.501598    1.158495
     49          1           0       -2.064026    1.367279    4.462323
     50          1           0       -2.185488   -0.539015    2.707039
     51          1           0       -4.369573    3.878877    0.107931
     52          1           0       -3.372538    4.498430   -1.229643
     53          1           0       -5.075639    4.970985   -1.093076
     54          1           0       -4.836287    3.244929   -2.882216
     55          1           0       -5.813407    2.628200   -1.551556
     56          1           0       -2.414917    2.246903   -0.036081
     57          1           0       -4.566751    0.405724   -3.171415
     58          1           0       -2.673313   -1.211044   -2.439623
     59          8           0        0.790930   -1.398640    0.757470
     60          1           0        0.950452   -1.132920    1.688598
     61          1           0        2.003078   -1.779156    0.374614
     62          6           0       -3.266418   -3.209384    1.089203
     63          8           0       -2.784604   -2.271349    1.779283
     64          7           0       -2.468331   -4.073802    0.374541
     65          6           0       -1.009905   -4.000712    0.395898
     66          6           0       -0.410266   -3.327055   -0.845602
     67          8           0       -0.905807   -2.244629   -1.311656
     68          7           0        0.684764   -3.915850   -1.374112
     69          1           0       -0.710812   -3.369617    1.240307
     70          1           0       -0.590265   -5.003945    0.540699
     71          1           0       -2.909262   -4.801221   -0.175033
     72          1           0        1.044191   -4.751618   -0.924345
     73          6           0        1.518960   -3.309291   -2.427100
     74          1           0        1.692937   -4.031706   -3.232102
     75          1           0        0.992420   -2.440192   -2.825740
     76          1           0        2.474223   -2.987599   -1.997394
     77          6           0       -4.763131   -3.466317    1.016795
     78          1           0       -5.122132   -3.770952    2.006760
     79          1           0       -5.275250   -2.534244    0.756406
     80          1           0       -5.035886   -4.240537    0.291682
     81         29           0       -0.557971   -0.378900   -0.140885
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0940392      0.0735530      0.0624453
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5141.4070188801 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33901 LenP2D=  122882.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000198    0.000336   -0.000415 Ang=  -0.07 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47928568     A.U. after   15 cycles
            NFock= 15  Conv=0.33D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33901 LenP2D=  122882.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000009005   -0.000013495    0.000010557
      3        6          -0.000009284    0.000016638    0.000015280
      4        6           0.000007078   -0.000035665   -0.000036363
      5        7          -0.000000175   -0.000028965    0.000004384
      6        6           0.000047657   -0.000010511    0.000031184
      7        7          -0.000146421    0.000263008   -0.000157672
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000002338   -0.000014981   -0.000012185
     10        6           0.000017650    0.000014558    0.000013489
     11        6          -0.000023764    0.000030462   -0.000058310
     12        8           0.000004220   -0.000006288    0.000041661
     13        8          -0.000078011    0.000004384   -0.000026096
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000007120    0.000000667    0.000015782
     16        6          -0.000085936    0.000002479   -0.000020620
     17        6           0.000055607   -0.000028786   -0.000000603
     18        7           0.000048995    0.000017134   -0.000004937
     19        6           0.000010687    0.000005582   -0.000030722
     20        7          -0.000070192   -0.000024415    0.000020599
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000015161    0.000006392   -0.000004752
     23        6           0.000033999    0.000038059    0.000059286
     24        6           0.000002342   -0.000029465    0.000042715
     25        7          -0.000007935   -0.000028400   -0.000038540
     26        6           0.000087726    0.000062667    0.000163205
     27        7          -0.000122753    0.000006625   -0.000291173
     28        1           0.000008351   -0.000004693    0.000006944
     29        1          -0.000000077   -0.000004697    0.000008986
     30        1           0.000004067   -0.000010957    0.000003086
     31        1           0.000001298   -0.000002173    0.000000829
     32        1           0.000001309    0.000004261   -0.000002481
     33        1           0.000000539    0.000000442   -0.000010278
     34        1          -0.000000135    0.000001641   -0.000001983
     35        1          -0.000002589    0.000007950   -0.000014331
     36        1           0.000002976    0.000002467   -0.000002349
     37        1           0.000000829   -0.000001868   -0.000004842
     38        1           0.000001346    0.000010919    0.000000084
     39        1           0.000000976    0.000004387   -0.000005284
     40        1           0.000003181   -0.000000717    0.000003000
     41        1           0.000002003    0.000002624    0.000000829
     42        1          -0.000003873   -0.000010480    0.000011126
     43        1          -0.000004947   -0.000001054    0.000001553
     44        1          -0.000004762   -0.000009207    0.000003028
     45        1          -0.000007115   -0.000003493    0.000002028
     46        1          -0.000000257   -0.000000364    0.000000770
     47        1          -0.000000519    0.000002941   -0.000007998
     48        1           0.000002514    0.000003162   -0.000003876
     49        1           0.000002771   -0.000007431   -0.000003220
     50        1           0.000007367    0.000008105   -0.000005640
     51        1          -0.000001799    0.000000777   -0.000006427
     52        1          -0.000005197    0.000000829   -0.000004057
     53        1          -0.000004864    0.000008138   -0.000003894
     54        1          -0.000010221   -0.000004462   -0.000000098
     55        1          -0.000000817    0.000001698   -0.000005318
     56        1          -0.000005109   -0.000004890    0.000001965
     57        1          -0.000015221   -0.000006017   -0.000015088
     58        1          -0.000008062   -0.000013922   -0.000025168
     59        8           0.000068622    0.000116225   -0.000141751
     60        1          -0.000023884    0.000006003    0.000027950
     61        1           0.000114192   -0.000075202    0.000076850
     62        6           0.000046687   -0.000090759   -0.000013339
     63        8          -0.000047763    0.000165627   -0.000036192
     64        7          -0.000046094    0.000105273    0.000083648
     65        6           0.000083470   -0.000061761   -0.000157203
     66        6          -0.000048276   -0.000053176   -0.000019958
     67        8          -0.000014117    0.000068766    0.000101224
     68        7          -0.000021881    0.000031477    0.000015305
     69        1          -0.000057092   -0.000029522    0.000022720
     70        1          -0.000025092   -0.000004942    0.000040877
     71        1           0.000008175   -0.000026966   -0.000027134
     72        1           0.000030334    0.000016295   -0.000018564
     73        6          -0.000022640    0.000003048   -0.000035915
     74        1           0.000005924   -0.000006070    0.000007417
     75        1           0.000000075   -0.000000225    0.000004682
     76        1           0.000003182   -0.000012035    0.000022055
     77        6          -0.000021039   -0.000034516   -0.000043414
     78        1           0.000003857    0.000002154    0.000010544
     79        1          -0.000001673    0.000006858    0.000006705
     80        1           0.000011023    0.000014997    0.000019541
     81       29           0.000197655   -0.000382702    0.000382841
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000382841 RMS     0.000059010

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000087738 RMS     0.000019802
 Search for a local minimum.
 Step number  38 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   32   33   34   35   36
                                                     37   38
 DE= -5.65D-06 DEPred=-2.74D-06 R= 2.06D+00
 TightC=F SS=  1.41D+00  RLast= 3.83D-02 DXNew= 3.4241D+00 1.1504D-01
 Trust test= 2.06D+00 RLast= 3.83D-02 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00028   0.00113   0.00166   0.00230   0.00230
     Eigenvalues ---    0.00230   0.00231   0.00258   0.00303   0.00383
     Eigenvalues ---    0.00429   0.00607   0.00650   0.00691   0.00835
     Eigenvalues ---    0.00884   0.00930   0.01091   0.01255   0.01315
     Eigenvalues ---    0.01372   0.01437   0.01492   0.01553   0.01616
     Eigenvalues ---    0.01782   0.01828   0.01848   0.01856   0.01879
     Eigenvalues ---    0.01987   0.02002   0.02047   0.02080   0.02239
     Eigenvalues ---    0.02258   0.02296   0.02318   0.02377   0.02438
     Eigenvalues ---    0.02636   0.02808   0.02858   0.02961   0.03328
     Eigenvalues ---    0.03470   0.03538   0.03870   0.03939   0.04027
     Eigenvalues ---    0.04171   0.04315   0.04465   0.04610   0.04795
     Eigenvalues ---    0.05129   0.05263   0.05380   0.05382   0.05382
     Eigenvalues ---    0.05390   0.05401   0.05418   0.05470   0.05506
     Eigenvalues ---    0.05523   0.05528   0.05532   0.05744   0.05904
     Eigenvalues ---    0.06364   0.06855   0.07119   0.07444   0.07476
     Eigenvalues ---    0.07580   0.07672   0.08109   0.08307   0.08414
     Eigenvalues ---    0.08848   0.09077   0.09244   0.09453   0.09530
     Eigenvalues ---    0.10558   0.10797   0.11785   0.12067   0.12446
     Eigenvalues ---    0.12515   0.12745   0.12826   0.12969   0.13156
     Eigenvalues ---    0.13193   0.13491   0.13787   0.14769   0.15772
     Eigenvalues ---    0.15902   0.15940   0.15977   0.15988   0.15991
     Eigenvalues ---    0.15995   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16002   0.16003   0.16004   0.16005   0.16009
     Eigenvalues ---    0.16012   0.16020   0.16028   0.16033   0.16040
     Eigenvalues ---    0.16124   0.16200   0.16255   0.16397   0.16734
     Eigenvalues ---    0.17364   0.18097   0.18694   0.20000   0.21101
     Eigenvalues ---    0.21356   0.21744   0.22168   0.22334   0.22655
     Eigenvalues ---    0.22822   0.22847   0.23029   0.23492   0.23678
     Eigenvalues ---    0.23879   0.24272   0.24591   0.24807   0.25077
     Eigenvalues ---    0.25503   0.25871   0.26294   0.26993   0.27458
     Eigenvalues ---    0.27861   0.28074   0.28110   0.28207   0.29667
     Eigenvalues ---    0.30051   0.30387   0.31148   0.31498   0.31587
     Eigenvalues ---    0.31755   0.33607   0.33658   0.33659   0.33665
     Eigenvalues ---    0.33672   0.33816   0.33838   0.33863   0.33896
     Eigenvalues ---    0.33913   0.33970   0.33981   0.33998   0.34032
     Eigenvalues ---    0.34047   0.34060   0.34086   0.34100   0.34124
     Eigenvalues ---    0.34167   0.34171   0.34178   0.34191   0.34214
     Eigenvalues ---    0.34231   0.34234   0.34249   0.34304   0.34562
     Eigenvalues ---    0.34662   0.35399   0.36054   0.36291   0.36325
     Eigenvalues ---    0.36360   0.36387   0.36427   0.36724   0.39290
     Eigenvalues ---    0.39501   0.40228   0.42367   0.42515   0.42787
     Eigenvalues ---    0.45143   0.45186   0.45372   0.45528   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45782   0.47715   0.48564
     Eigenvalues ---    0.49178   0.49391   0.51325   0.53407   0.54862
     Eigenvalues ---    0.54919   0.55016   0.55526   0.72256   0.78175
     Eigenvalues ---    0.795071000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    38   37   36   35   34
 RFO step:  Lambda=-6.13666847D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.29978    0.20392   -0.72424    0.05696    0.16358
 Iteration  1 RMS(Cart)=  0.00361562 RMS(Int)=  0.00002299
 Iteration  2 RMS(Cart)=  0.00001927 RMS(Int)=  0.00001073
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00001073
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00002   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250  -0.00003   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00001   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00001   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00002   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695  -0.00001   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140  -0.00001   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547  -0.00003   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00001   0.00000   0.00000   0.00000   6.01582
   X21        7.85811  -0.00002   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00002   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220  -0.00003   0.00000   0.00000   0.00000  -0.89220
    R1        2.93352   0.00000   0.00007  -0.00005   0.00002   2.93354
    R2        2.07190  -0.00001  -0.00002  -0.00002  -0.00003   2.07187
    R3        2.07044   0.00001  -0.00001   0.00001   0.00001   2.07044
    R4        2.07542   0.00001   0.00000   0.00002   0.00001   2.07543
    R5        2.84124   0.00000  -0.00002   0.00000  -0.00003   2.84121
    R6        2.06973   0.00000   0.00000   0.00000   0.00000   2.06973
    R7        2.07886   0.00000   0.00000   0.00000   0.00000   2.07886
    R8        2.62234  -0.00002  -0.00004  -0.00002  -0.00005   2.62228
    R9        2.65282   0.00002   0.00004   0.00002   0.00005   2.65287
   R10        2.65448  -0.00001   0.00008  -0.00003   0.00005   2.65454
   R11        2.03794   0.00000   0.00005   0.00000   0.00005   2.03799
   R12        2.59893   0.00002  -0.00003  -0.00001  -0.00005   2.59888
   R13        1.91227   0.00000   0.00000   0.00000   0.00000   1.91226
   R14        2.53322   0.00001   0.00006   0.00002   0.00009   2.53331
   R15        2.03609  -0.00001  -0.00003  -0.00001  -0.00004   2.03605
   R16        4.15465   0.00006   0.00048  -0.00082  -0.00034   4.15431
   R17        2.91801   0.00000   0.00003  -0.00001   0.00001   2.91803
   R18        2.07397   0.00000   0.00001   0.00001   0.00001   2.07398
   R19        2.07707   0.00000   0.00000   0.00000   0.00000   2.07707
   R20        2.07476  -0.00001   0.00000  -0.00002  -0.00001   2.07475
   R21        2.93112   0.00001   0.00000   0.00010   0.00009   2.93121
   R22        2.07610   0.00000   0.00000   0.00000   0.00000   2.07610
   R23        2.07329   0.00000   0.00000   0.00001   0.00001   2.07330
   R24        2.87144  -0.00002   0.00013  -0.00005   0.00008   2.87152
   R25        2.06924   0.00000   0.00000  -0.00001   0.00000   2.06924
   R26        2.07541   0.00000  -0.00002  -0.00002  -0.00003   2.07538
   R27        2.37980   0.00004  -0.00004  -0.00001  -0.00004   2.37975
   R28        2.56797   0.00000  -0.00010   0.00010  -0.00001   2.56796
   R29        2.11059   0.00009   0.00078  -0.00012   0.00066   2.11125
   R30        2.91837  -0.00001   0.00000  -0.00011  -0.00011   2.91826
   R31        2.07289   0.00000   0.00000   0.00000   0.00000   2.07289
   R32        2.07034   0.00001   0.00000   0.00001   0.00001   2.07035
   R33        2.07319   0.00000  -0.00002   0.00001   0.00000   2.07319
   R34        2.84663  -0.00001   0.00001  -0.00008  -0.00005   2.84658
   R35        2.07919   0.00000   0.00000   0.00002   0.00001   2.07920
   R36        2.07941  -0.00001   0.00002   0.00000   0.00002   2.07943
   R37        2.62017  -0.00003   0.00003  -0.00006  -0.00002   2.62014
   R38        2.65498   0.00004   0.00002   0.00007   0.00009   2.65507
   R39        2.65251  -0.00002   0.00005  -0.00002   0.00004   2.65255
   R40        2.03607   0.00000   0.00002   0.00000   0.00002   2.03609
   R41        2.59686  -0.00001  -0.00011   0.00001  -0.00010   2.59676
   R42        1.91308   0.00000   0.00001  -0.00001   0.00000   1.91308
   R43        2.53213  -0.00003   0.00014  -0.00008   0.00006   2.53219
   R44        2.04167   0.00001   0.00000   0.00007   0.00007   2.04174
   R45        3.91764  -0.00004   0.00036  -0.00002   0.00034   3.91798
   R46        2.91832   0.00001  -0.00003   0.00009   0.00004   2.91836
   R47        2.07244  -0.00001  -0.00001  -0.00001  -0.00002   2.07242
   R48        2.07278   0.00001   0.00001   0.00001   0.00001   2.07279
   R49        2.07021  -0.00001  -0.00001  -0.00002  -0.00002   2.07019
   R50        2.84190   0.00001  -0.00002   0.00004   0.00001   2.84192
   R51        2.07917   0.00000   0.00003  -0.00001   0.00002   2.07919
   R52        2.07906   0.00000  -0.00001  -0.00001  -0.00002   2.07904
   R53        2.61567   0.00000   0.00001  -0.00004  -0.00003   2.61564
   R54        2.65628   0.00000   0.00002   0.00001   0.00003   2.65631
   R55        2.64451   0.00004  -0.00001   0.00005   0.00004   2.64454
   R56        2.03253   0.00001   0.00002   0.00001   0.00003   2.03256
   R57        2.59876   0.00001  -0.00006   0.00006   0.00000   2.59876
   R58        1.91312   0.00000   0.00000   0.00000   0.00000   1.91312
   R59        2.52686  -0.00003   0.00006  -0.00003   0.00002   2.52689
   R60        2.03541   0.00000   0.00000   0.00000   0.00000   2.03542
   R61        3.79137   0.00001   0.00023   0.00001   0.00024   3.79161
   R62        1.85449   0.00003  -0.00006   0.00000  -0.00006   1.85443
   R63        2.50748  -0.00007  -0.00184   0.00033  -0.00151   2.50597
   R64        3.61844  -0.00004   0.00048  -0.00023   0.00025   3.61869
   R65        2.38155  -0.00004   0.00024  -0.00004   0.00020   2.38175
   R66        2.60131   0.00004  -0.00035   0.00015  -0.00022   2.60109
   R67        2.87301  -0.00001  -0.00013  -0.00002  -0.00015   2.87286
   R68        6.60764  -0.00002  -0.00006   0.00705   0.00700   6.61464
   R69        2.75978   0.00001   0.00043  -0.00006   0.00035   2.76013
   R70        1.91375   0.00000   0.00001   0.00000   0.00002   1.91377
   R71        2.89979  -0.00005  -0.00020  -0.00012  -0.00033   2.89947
   R72        2.07075   0.00005  -0.00013   0.00010  -0.00003   2.07072
   R73        2.07314   0.00000  -0.00004   0.00003  -0.00001   2.07313
   R74        2.41591  -0.00007   0.00017  -0.00011   0.00007   2.41597
   R75        2.55294   0.00002  -0.00007   0.00006   0.00000   2.55294
   R76        4.21398  -0.00004  -0.00241   0.00120  -0.00119   4.21279
   R77        1.91785   0.00000   0.00002  -0.00001   0.00001   1.91787
   R78        2.78539   0.00001  -0.00005   0.00002  -0.00003   2.78536
   R79        2.07025  -0.00001   0.00001  -0.00002  -0.00001   2.07024
   R80        2.06274   0.00000  -0.00001   0.00000  -0.00001   2.06273
   R81        2.07066   0.00001   0.00005   0.00000   0.00004   2.07070
   R82        2.07157   0.00001  -0.00006   0.00004  -0.00002   2.07155
   R83        2.06908  -0.00001   0.00004  -0.00003   0.00002   2.06910
   R84        2.06975   0.00000   0.00001   0.00000   0.00001   2.06975
    A1        1.92441   0.00001  -0.00003   0.00004   0.00001   1.92442
    A2        1.93231   0.00000  -0.00004   0.00002  -0.00003   1.93228
    A3        1.94974   0.00000  -0.00004   0.00002  -0.00002   1.94972
    A4        1.88887   0.00000   0.00004  -0.00001   0.00002   1.88889
    A5        1.87920   0.00000   0.00005  -0.00002   0.00004   1.87924
    A6        1.88730  -0.00001   0.00003  -0.00005  -0.00002   1.88728
    A7        1.97969   0.00000   0.00000  -0.00004  -0.00006   1.97964
    A8        1.90627   0.00000  -0.00005   0.00006   0.00002   1.90629
    A9        1.90952   0.00001  -0.00004   0.00001  -0.00003   1.90949
   A10        1.88467   0.00000   0.00006   0.00001   0.00007   1.88474
   A11        1.92184   0.00000  -0.00001  -0.00002  -0.00002   1.92182
   A12        1.85768   0.00000   0.00004  -0.00002   0.00002   1.85770
   A13        2.30646  -0.00002   0.00007  -0.00003   0.00005   2.30651
   A14        2.14566   0.00002  -0.00007   0.00002  -0.00007   2.14559
   A15        1.83065   0.00000   0.00000   0.00002   0.00002   1.83067
   A16        1.91821   0.00001   0.00003  -0.00003  -0.00001   1.91820
   A17        2.24036  -0.00001   0.00002   0.00000   0.00003   2.24039
   A18        2.12459   0.00000  -0.00005   0.00003  -0.00002   2.12458
   A19        1.89535  -0.00001   0.00000   0.00000   0.00001   1.89535
   A20        2.19125   0.00000  -0.00002   0.00000  -0.00002   2.19124
   A21        2.19657   0.00000   0.00001  -0.00001   0.00001   2.19658
   A22        1.92264  -0.00001   0.00003  -0.00004  -0.00001   1.92264
   A23        2.16181   0.00000  -0.00006   0.00000  -0.00007   2.16175
   A24        2.19872   0.00001   0.00003   0.00004   0.00007   2.19879
   A25        1.85791   0.00000  -0.00006   0.00005  -0.00001   1.85790
   A26        2.21219   0.00007   0.00102   0.00020   0.00124   2.21343
   A27        2.21050  -0.00007  -0.00108  -0.00028  -0.00139   2.20912
   A28        1.93923   0.00000  -0.00003   0.00003   0.00001   1.93923
   A29        1.93533   0.00001  -0.00006   0.00002  -0.00004   1.93529
   A30        1.93080  -0.00001   0.00010  -0.00008   0.00002   1.93081
   A31        1.89116   0.00000  -0.00007  -0.00002  -0.00008   1.89108
   A32        1.88208   0.00000   0.00002   0.00003   0.00005   1.88214
   A33        1.88329   0.00000   0.00003   0.00001   0.00004   1.88333
   A34        1.97241   0.00003  -0.00015   0.00024   0.00007   1.97248
   A35        1.91453  -0.00001   0.00000  -0.00006  -0.00005   1.91447
   A36        1.91228  -0.00001   0.00007  -0.00003   0.00004   1.91232
   A37        1.89375  -0.00001   0.00008  -0.00009  -0.00001   1.89375
   A38        1.89521  -0.00001   0.00003  -0.00006  -0.00003   1.89518
   A39        1.87292   0.00001  -0.00002  -0.00001  -0.00003   1.87289
   A40        1.93212   0.00001  -0.00006   0.00004  -0.00003   1.93209
   A41        1.93795   0.00000  -0.00010   0.00003  -0.00007   1.93788
   A42        1.90486  -0.00001   0.00011  -0.00020  -0.00008   1.90478
   A43        1.90566   0.00000   0.00001   0.00006   0.00007   1.90573
   A44        1.89090   0.00000  -0.00002  -0.00001  -0.00003   1.89087
   A45        1.89130   0.00001   0.00007   0.00008   0.00015   1.89145
   A46        2.14509  -0.00002  -0.00002  -0.00006  -0.00008   2.14501
   A47        2.00864   0.00001  -0.00003   0.00003   0.00000   2.00863
   A48        2.12854   0.00001   0.00006   0.00001   0.00008   2.12862
   A49        1.91286   0.00002   0.00010   0.00016   0.00027   1.91313
   A50        1.94000   0.00000   0.00008  -0.00006   0.00002   1.94002
   A51        1.92277   0.00000  -0.00002  -0.00001  -0.00003   1.92274
   A52        1.94166   0.00001  -0.00011   0.00015   0.00004   1.94170
   A53        1.87897   0.00000  -0.00002   0.00002   0.00001   1.87898
   A54        1.89201   0.00000   0.00002   0.00001   0.00003   1.89204
   A55        1.88641  -0.00001   0.00005  -0.00011  -0.00007   1.88635
   A56        1.97463  -0.00002   0.00009  -0.00012  -0.00001   1.97463
   A57        1.90349   0.00000   0.00009   0.00001   0.00008   1.90358
   A58        1.90598   0.00001  -0.00011   0.00007  -0.00005   1.90593
   A59        1.91042   0.00001  -0.00004   0.00001  -0.00003   1.91039
   A60        1.90912   0.00000  -0.00004   0.00002  -0.00003   1.90909
   A61        1.85645   0.00000   0.00001   0.00002   0.00003   1.85649
   A62        2.31196   0.00000   0.00015   0.00002   0.00020   2.31216
   A63        2.14401   0.00000  -0.00016  -0.00002  -0.00020   2.14381
   A64        1.82712   0.00000   0.00000   0.00000   0.00000   1.82712
   A65        1.91159  -0.00001  -0.00001  -0.00003  -0.00004   1.91154
   A66        2.24997   0.00001  -0.00005   0.00004  -0.00001   2.24996
   A67        2.12132   0.00000   0.00006  -0.00001   0.00005   2.12136
   A68        1.90720   0.00000   0.00003  -0.00001   0.00003   1.90723
   A69        2.18997   0.00000   0.00002   0.00000   0.00001   2.18998
   A70        2.18593   0.00001  -0.00005   0.00001  -0.00005   2.18588
   A71        1.90552  -0.00002   0.00001  -0.00005  -0.00003   1.90549
   A72        2.19933   0.00001   0.00014  -0.00007   0.00008   2.19941
   A73        2.17823   0.00000  -0.00016   0.00012  -0.00004   2.17819
   A74        1.87334   0.00003  -0.00004   0.00009   0.00004   1.87338
   A75        2.20167   0.00002   0.00020  -0.00011   0.00011   2.20178
   A76        2.20813  -0.00005  -0.00016   0.00004  -0.00014   2.20799
   A77        1.94023   0.00000   0.00004  -0.00001   0.00003   1.94026
   A78        1.94153   0.00000  -0.00004  -0.00003  -0.00006   1.94147
   A79        1.92398   0.00000  -0.00001   0.00000  -0.00001   1.92397
   A80        1.89272   0.00000   0.00001   0.00001   0.00002   1.89274
   A81        1.87982   0.00000   0.00007   0.00003   0.00009   1.87991
   A82        1.88348   0.00000  -0.00006   0.00000  -0.00006   1.88342
   A83        1.94996   0.00002  -0.00001   0.00001  -0.00002   1.94994
   A84        1.90972   0.00000  -0.00014   0.00001  -0.00014   1.90958
   A85        1.90748  -0.00001   0.00017  -0.00004   0.00014   1.90762
   A86        1.91825  -0.00001  -0.00009   0.00002  -0.00006   1.91819
   A87        1.91852  -0.00001   0.00009  -0.00002   0.00007   1.91859
   A88        1.85758   0.00000  -0.00001   0.00002   0.00000   1.85758
   A89        2.28384   0.00002   0.00002  -0.00008  -0.00007   2.28377
   A90        2.17049  -0.00002  -0.00003   0.00010   0.00008   2.17056
   A91        1.82886   0.00000   0.00001  -0.00002  -0.00001   1.82885
   A92        1.91363  -0.00001  -0.00002   0.00002   0.00000   1.91364
   A93        2.24795   0.00000   0.00002  -0.00005  -0.00003   2.24792
   A94        2.12150   0.00000   0.00000   0.00002   0.00002   2.12152
   A95        1.90037   0.00000   0.00001   0.00002   0.00003   1.90040
   A96        2.19299   0.00000  -0.00004   0.00001  -0.00003   2.19296
   A97        2.18982   0.00000   0.00003  -0.00004   0.00000   2.18982
   A98        1.90929   0.00000   0.00000  -0.00003  -0.00003   1.90926
   A99        2.19789  -0.00001   0.00008  -0.00003   0.00005   2.19794
   A100       2.17600   0.00001  -0.00008   0.00005  -0.00002   2.17598
   A101       1.87262   0.00000   0.00000   0.00000   0.00001   1.87263
   A102       2.19619  -0.00006   0.00062  -0.00028   0.00035   2.19654
   A103       2.21213   0.00007  -0.00053   0.00039  -0.00016   2.21198
   A104       1.77514   0.00000   0.00180   0.00013   0.00196   1.77709
   A105       1.99925   0.00003  -0.00115   0.00001  -0.00111   1.99814
   A106       2.29280  -0.00004  -0.00137   0.00041  -0.00094   2.29186
   A107       2.12943  -0.00002  -0.00020   0.00018  -0.00002   2.12940
   A108       2.12732  -0.00001  -0.00005  -0.00012  -0.00017   2.12716
   A109       2.02630   0.00003   0.00025  -0.00006   0.00019   2.02649
   A110       1.92367   0.00000  -0.00084  -0.00085  -0.00166   1.92201
   A111       2.14119   0.00002  -0.00027   0.00025  -0.00002   2.14116
   A112       2.07186  -0.00002   0.00038  -0.00021   0.00018   2.07204
   A113       2.06996   0.00000  -0.00009  -0.00003  -0.00011   2.06984
   A114       1.98273   0.00005  -0.00024   0.00019  -0.00005   1.98268
   A115       1.88880   0.00002  -0.00049   0.00020  -0.00029   1.88851
   A116       1.91575  -0.00001  -0.00010   0.00016   0.00005   1.91581
   A117       1.83792  -0.00004   0.00014  -0.00018  -0.00004   1.83788
   A118       1.93775  -0.00001   0.00038   0.00000   0.00038   1.93813
   A119       1.89711  -0.00001   0.00032  -0.00041  -0.00009   1.89702
   A120       2.11200  -0.00005  -0.00020  -0.00017  -0.00034   2.11166
   A121       2.02853   0.00000   0.00035  -0.00006   0.00027   2.02881
   A122       2.14192   0.00005  -0.00016   0.00026   0.00008   2.14201
   A123       2.04489   0.00003   0.00044  -0.00024   0.00020   2.04509
   A124       2.06304   0.00000  -0.00015   0.00002  -0.00013   2.06291
   A125       2.16381  -0.00001  -0.00015   0.00001  -0.00014   2.16367
   A126       2.04322   0.00001   0.00010   0.00002   0.00011   2.04334
   A127       1.92139   0.00000   0.00001   0.00009   0.00010   1.92149
   A128       1.89183   0.00000   0.00006  -0.00006   0.00000   1.89183
   A129       1.91140  -0.00002   0.00014  -0.00018  -0.00004   1.91136
   A130       1.91058   0.00000   0.00008  -0.00001   0.00007   1.91065
   A131       1.92123   0.00002  -0.00019   0.00017  -0.00001   1.92122
   A132       1.90710   0.00000  -0.00011  -0.00002  -0.00012   1.90697
   A133       1.90324  -0.00001  -0.00007  -0.00008  -0.00015   1.90309
   A134       1.90490   0.00000   0.00007   0.00002   0.00009   1.90499
   A135       1.97812   0.00002   0.00007   0.00008   0.00016   1.97828
   A136       1.87356   0.00000  -0.00003  -0.00003  -0.00007   1.87349
   A137       1.89639  -0.00001   0.00002  -0.00010  -0.00008   1.89632
   A138       1.90480   0.00000  -0.00006   0.00010   0.00004   1.90484
   A139       1.88187   0.00002   0.00052   0.00174   0.00231   1.88417
   A140       1.60747  -0.00001  -0.00056   0.00016  -0.00038   1.60709
   A141       1.70751   0.00002   0.00021  -0.00013   0.00004   1.70755
   A142       3.07978  -0.00005  -0.00056  -0.00034  -0.00085   3.07893
   A143       1.79266  -0.00003  -0.00086  -0.00035  -0.00127   1.79139
   A144       1.61936   0.00002  -0.00034  -0.00012  -0.00045   1.61891
   A145       1.58120   0.00004   0.00008   0.00010   0.00017   1.58137
   A146       1.30560   0.00002  -0.00022  -0.00071  -0.00091   1.30469
   A147       1.48967  -0.00002   0.00016   0.00040   0.00060   1.49027
   A148       1.50748   0.00001   0.00056   0.00009   0.00065   1.50813
   A149       1.47337   0.00000   0.00017  -0.00056  -0.00042   1.47294
   A150       1.48131  -0.00008  -0.00008  -0.00039  -0.00047   1.48083
   A151       1.30380   0.00000   0.00057  -0.00069  -0.00013   1.30366
   A152       3.09245  -0.00003   0.00093  -0.00019   0.00075   3.09319
   A153       3.67453  -0.00002  -0.00034   0.00139   0.00104   3.67557
   A154       3.31497   0.00001  -0.00035   0.00003  -0.00034   3.31464
   A155       3.33112  -0.00003  -0.00157   0.00050  -0.00108   3.33004
   A156       3.13539  -0.00003   0.00008  -0.00014  -0.00008   3.13531
   A157       3.25974   0.00006  -0.00028   0.00036   0.00009   3.25983
    D1        3.12607   0.00000  -0.00004   0.00014   0.00010   3.12617
    D2        1.02307   0.00000  -0.00008   0.00011   0.00003   1.02310
    D3       -1.00394   0.00000  -0.00008   0.00009   0.00001  -1.00393
    D4        1.03630   0.00000  -0.00004   0.00012   0.00009   1.03639
    D5       -1.06669   0.00000  -0.00008   0.00009   0.00002  -1.06667
    D6       -3.09371   0.00000  -0.00007   0.00007   0.00000  -3.09371
    D7       -1.06820   0.00000  -0.00002   0.00016   0.00014  -1.06806
    D8        3.11199   0.00000  -0.00006   0.00013   0.00007   3.11206
    D9        1.08497   0.00000  -0.00006   0.00011   0.00005   1.08502
   D10       -1.89335   0.00001   0.00012  -0.00006   0.00006  -1.89329
   D11        1.21233   0.00001   0.00017   0.00005   0.00021   1.21255
   D12        0.22183   0.00000   0.00010   0.00000   0.00010   0.22193
   D13       -2.95568   0.00000   0.00015   0.00011   0.00026  -2.95542
   D14        2.24344   0.00000   0.00018  -0.00002   0.00015   2.24359
   D15       -0.93407   0.00000   0.00022   0.00009   0.00031  -0.93376
   D16        3.10817  -0.00002  -0.00006  -0.00028  -0.00034   3.10782
   D17       -0.04026   0.00000   0.00010  -0.00011  -0.00001  -0.04027
   D18       -0.00224  -0.00001  -0.00011  -0.00037  -0.00048  -0.00272
   D19        3.13252   0.00000   0.00006  -0.00021  -0.00015   3.13237
   D20       -3.11463   0.00001   0.00015   0.00010   0.00025  -3.11438
   D21        0.03232   0.00001   0.00027   0.00019   0.00046   0.03278
   D22       -0.00058   0.00000   0.00019   0.00018   0.00037  -0.00021
   D23       -3.13682   0.00000   0.00031   0.00027   0.00058  -3.13623
   D24        0.00428   0.00002  -0.00002   0.00043   0.00041   0.00469
   D25       -3.06394   0.00004   0.00171   0.00099   0.00270  -3.06124
   D26       -3.13101   0.00000  -0.00017   0.00028   0.00011  -3.13091
   D27        0.08396   0.00002   0.00155   0.00084   0.00240   0.08635
   D28        0.00334   0.00001  -0.00021   0.00008  -0.00013   0.00321
   D29       -3.13429   0.00000   0.00004   0.00015   0.00019  -3.13410
   D30        3.13956   0.00001  -0.00033  -0.00001  -0.00034   3.13922
   D31        0.00192   0.00000  -0.00008   0.00006  -0.00002   0.00190
   D32       -0.00462  -0.00002   0.00014  -0.00030  -0.00017  -0.00479
   D33        3.06369  -0.00003  -0.00147  -0.00084  -0.00231   3.06138
   D34        3.13291  -0.00001  -0.00012  -0.00038  -0.00050   3.13241
   D35       -0.08197  -0.00002  -0.00173  -0.00092  -0.00264  -0.08461
   D36        1.70227  -0.00001  -0.00056  -0.00197  -0.00254   1.69974
   D37       -2.94725   0.00001  -0.00107  -0.00194  -0.00301  -2.95026
   D38        0.07619  -0.00006  -0.00078  -0.00230  -0.00309   0.07310
   D39       -2.18020   0.00001  -0.00088   0.01678   0.01589  -2.16432
   D40       -1.43312   0.00002  -0.00064  -0.00183  -0.00245  -1.43557
   D41       -1.35157   0.00001   0.00144  -0.00132   0.00011  -1.35145
   D42        0.28209   0.00002   0.00093  -0.00129  -0.00036   0.28174
   D43       -2.97765  -0.00004   0.00121  -0.00165  -0.00044  -2.97809
   D44        1.04914   0.00003   0.00111   0.01743   0.01854   1.06768
   D45        1.79623   0.00003   0.00136  -0.00117   0.00019   1.79642
   D46        1.09423   0.00000  -0.00001  -0.00030  -0.00032   1.09391
   D47       -3.07336   0.00000  -0.00002  -0.00030  -0.00031  -3.07368
   D48       -1.02163   0.00000   0.00001  -0.00037  -0.00036  -1.02198
   D49       -1.01015   0.00000   0.00013  -0.00032  -0.00019  -1.01035
   D50        1.10544   0.00000   0.00013  -0.00031  -0.00019   1.10525
   D51       -3.12601   0.00000   0.00015  -0.00038  -0.00023  -3.12624
   D52       -3.09904   0.00000   0.00006  -0.00030  -0.00023  -3.09928
   D53       -0.98345   0.00000   0.00006  -0.00029  -0.00023  -0.98368
   D54        1.06829   0.00000   0.00008  -0.00036  -0.00027   1.06802
   D55       -1.05342   0.00000  -0.00031  -0.00014  -0.00045  -1.05387
   D56        1.06628   0.00000  -0.00041  -0.00001  -0.00042   1.06585
   D57       -3.13313   0.00000  -0.00032  -0.00002  -0.00034  -3.13347
   D58        3.10245   0.00000  -0.00027  -0.00016  -0.00042   3.10203
   D59       -1.06104   0.00000  -0.00037  -0.00003  -0.00040  -1.06143
   D60        1.02274   0.00000  -0.00027  -0.00004  -0.00031   1.02243
   D61        1.07206   0.00000  -0.00031  -0.00006  -0.00037   1.07169
   D62       -3.09143   0.00000  -0.00041   0.00006  -0.00035  -3.09177
   D63       -1.00765   0.00000  -0.00031   0.00005  -0.00026  -1.00791
   D64       -0.98047   0.00000  -0.00168  -0.00060  -0.00228  -0.98276
   D65        2.11587  -0.00001  -0.00139  -0.00115  -0.00254   2.11333
   D66       -3.11910   0.00000  -0.00151  -0.00071  -0.00222  -3.12132
   D67       -0.02276  -0.00001  -0.00122  -0.00126  -0.00248  -0.02524
   D68        1.10764  -0.00001  -0.00159  -0.00083  -0.00242   1.10522
   D69       -2.07920  -0.00002  -0.00130  -0.00138  -0.00268  -2.08188
   D70       -2.99101   0.00001  -0.00036   0.00026  -0.00010  -2.99111
   D71        0.10581   0.00000  -0.00007  -0.00029  -0.00036   0.10544
   D72       -0.02936  -0.00001   0.00091  -0.00093  -0.00001  -0.02937
   D73        2.31073  -0.00002   0.00076  -0.00047   0.00028   2.31101
   D74       -1.05921   0.00000   0.00022  -0.00007   0.00016  -1.05905
   D75        1.07131   0.00000   0.00030  -0.00013   0.00018   1.07148
   D76        3.09333   0.00000   0.00029  -0.00006   0.00023   3.09356
   D77       -3.14047   0.00000   0.00020  -0.00005   0.00015  -3.14032
   D78       -1.00996   0.00000   0.00028  -0.00011   0.00017  -1.00979
   D79        1.01207   0.00000   0.00027  -0.00004   0.00022   1.01229
   D80        1.05108   0.00000   0.00023   0.00000   0.00023   1.05131
   D81       -3.10159   0.00000   0.00031  -0.00006   0.00025  -3.10135
   D82       -1.07957   0.00000   0.00030   0.00001   0.00030  -1.07927
   D83        0.25756  -0.00002   0.00124  -0.00620  -0.00496   0.25259
   D84       -2.90161  -0.00001   0.00121  -0.00561  -0.00440  -2.90601
   D85       -1.86908  -0.00001   0.00110  -0.00614  -0.00505  -1.87412
   D86        1.25494   0.00000   0.00106  -0.00554  -0.00448   1.25045
   D87        2.38645  -0.00001   0.00113  -0.00619  -0.00505   2.38140
   D88       -0.77272   0.00000   0.00110  -0.00559  -0.00449  -0.77721
   D89        3.13008  -0.00002  -0.00025   0.00041   0.00015   3.13022
   D90        0.01529   0.00000  -0.00020   0.00066   0.00046   0.01575
   D91        0.00375  -0.00003  -0.00022  -0.00011  -0.00034   0.00341
   D92       -3.11103  -0.00001  -0.00017   0.00014  -0.00003  -3.11106
   D93       -3.13061   0.00002   0.00022  -0.00045  -0.00022  -3.13083
   D94       -0.00284   0.00000  -0.00014  -0.00049  -0.00063  -0.00346
   D95       -0.00242   0.00002   0.00020   0.00001   0.00021  -0.00221
   D96        3.12535   0.00001  -0.00016  -0.00003  -0.00020   3.12515
   D97       -0.00379   0.00002   0.00017   0.00018   0.00035  -0.00343
   D98       -3.13481   0.00002  -0.00079  -0.00125  -0.00204  -3.13685
   D99        3.11333   0.00000   0.00013  -0.00006   0.00007   3.11340
   D100      -0.01770   0.00000  -0.00084  -0.00148  -0.00232  -0.02002
   D101       0.00015  -0.00001  -0.00009   0.00010   0.00000   0.00016
   D102      -3.12688  -0.00001   0.00026  -0.00030  -0.00004  -3.12692
   D103      -3.12766   0.00000   0.00026   0.00014   0.00041  -3.12725
   D104       0.02850   0.00000   0.00062  -0.00025   0.00036   0.02886
   D105       0.00219  -0.00001  -0.00005  -0.00017  -0.00022   0.00197
   D106       3.13316   0.00000   0.00095   0.00126   0.00219   3.13535
   D107       3.12943  -0.00001  -0.00040   0.00022  -0.00017   3.12926
   D108      -0.02278   0.00000   0.00060   0.00165   0.00223  -0.02054
   D109      -0.00608  -0.00003  -0.00047   0.00147   0.00103  -0.00505
   D110      -1.63109  -0.00003   0.00020   0.00122   0.00142  -1.62966
   D111       1.71175   0.00001  -0.00020   0.00147   0.00127   1.71302
   D112      -3.10446   0.00000  -0.00004   0.00083   0.00074  -3.10371
   D113      -3.13512  -0.00004  -0.00163  -0.00022  -0.00181  -3.13694
   D114       1.52306  -0.00003  -0.00096  -0.00046  -0.00142   1.52164
   D115      -1.41729   0.00000  -0.00135  -0.00022  -0.00158  -1.41887
   D116       0.04969   0.00000  -0.00120  -0.00086  -0.00210   0.04759
   D117      -1.06202   0.00000   0.00011   0.00008   0.00018  -1.06183
   D118       3.09282   0.00000   0.00033   0.00004   0.00036   3.09318
   D119       1.06514   0.00000   0.00033   0.00003   0.00035   1.06549
   D120       1.04923   0.00000   0.00012   0.00006   0.00018   1.04941
   D121      -1.07912   0.00000   0.00034   0.00002   0.00036  -1.07875
   D122      -3.10680   0.00000   0.00034   0.00002   0.00035  -3.10645
   D123       3.13790   0.00000   0.00001   0.00005   0.00006   3.13796
   D124       1.00955   0.00000   0.00023   0.00001   0.00024   1.00979
   D125      -1.01813   0.00000   0.00023   0.00000   0.00023  -1.01790
   D126       0.12268  -0.00002  -0.00224  -0.00087  -0.00310   0.11959
   D127      -3.02173  -0.00001  -0.00129  -0.00093  -0.00221  -3.02394
   D128       2.24611  -0.00001  -0.00249  -0.00083  -0.00332   2.24279
   D129      -0.89830   0.00000  -0.00154  -0.00090  -0.00244  -0.90074
   D130      -1.99810  -0.00001  -0.00250  -0.00081  -0.00331  -2.00141
   D131       1.14067  -0.00001  -0.00155  -0.00088  -0.00242   1.13825
   D132      -3.14005  -0.00001   0.00035   0.00001   0.00037  -3.13968
   D133       0.01734   0.00001   0.00031   0.00030   0.00062   0.01796
   D134       0.00395  -0.00002  -0.00046   0.00007  -0.00038   0.00357
   D135      -3.12185   0.00000  -0.00050   0.00036  -0.00013  -3.12198
   D136       3.13921   0.00003  -0.00024   0.00030   0.00005   3.13927
   D137      -0.00032   0.00001  -0.00005   0.00014   0.00009  -0.00023
   D138      -0.00459   0.00004   0.00050   0.00025   0.00075  -0.00384
   D139       3.13907   0.00002   0.00069   0.00009   0.00078   3.13985
   D140      -0.00189   0.00000   0.00025  -0.00037  -0.00012  -0.00201
   D141       3.07148   0.00005   0.00175   0.00130   0.00305   3.07453
   D142       3.12526  -0.00002   0.00029  -0.00064  -0.00035   3.12491
   D143      -0.08456   0.00003   0.00179   0.00103   0.00283  -0.08174
   D144       0.00362  -0.00004  -0.00037  -0.00049  -0.00086   0.00276
   D145      -3.13559  -0.00001  -0.00036   0.00000  -0.00035  -3.13594
   D146      -3.14003  -0.00002  -0.00056  -0.00034  -0.00090  -3.14093
   D147       0.00395   0.00001  -0.00054   0.00016  -0.00039   0.00356
   D148      -0.00108   0.00003   0.00008   0.00052   0.00060  -0.00048
   D149      -3.07364  -0.00002  -0.00152  -0.00113  -0.00264  -3.07628
   D150       3.13816   0.00000   0.00006   0.00004   0.00010   3.13826
   D151       0.06560  -0.00005  -0.00153  -0.00162  -0.00314   0.06246
   D152      -1.39874  -0.00005  -0.00104  -0.00130  -0.00238  -1.40112
   D153       0.48560  -0.00004  -0.00057   0.00045  -0.00011   0.48548
   D154       1.78588  -0.00002  -0.00075  -0.00023  -0.00094   1.78494
   D155       3.09356  -0.00002  -0.00022  -0.00095  -0.00115   3.09242
   D156       1.66153   0.00000   0.00080   0.00067   0.00142   1.66295
   D157      -2.73732   0.00002   0.00126   0.00242   0.00369  -2.73363
   D158      -1.43704   0.00003   0.00109   0.00174   0.00286  -1.43418
   D159      -0.12935   0.00004   0.00161   0.00102   0.00266  -0.12670
   D160       1.87639   0.00002   0.00331   0.00158   0.00493   1.88132
   D161      -0.01003   0.00000   0.00276  -0.00019   0.00257  -0.00746
   D162      -1.31327  -0.00002   0.00299   0.00056   0.00352  -1.30975
   D163      -2.62374  -0.00002   0.00242   0.00118   0.00359  -2.62015
   D164      -0.46908   0.00005   0.00358   0.00067   0.00429  -0.46479
   D165      -2.35550   0.00002   0.00303  -0.00110   0.00193  -2.35357
   D166       2.62445   0.00001   0.00325  -0.00035   0.00288   2.62733
   D167       1.31398   0.00000   0.00269   0.00028   0.00295   1.31693
   D168       0.89522   0.00001   0.00053  -0.00053   0.00001   0.89523
   D169      -2.26484  -0.00001   0.00059  -0.00046   0.00014  -2.26470
   D170       0.03716  -0.00005  -0.00021  -0.00031  -0.00052   0.03665
   D171      -3.12492  -0.00002   0.00154   0.00041   0.00195  -3.12296
   D172      -3.08697  -0.00003  -0.00027  -0.00038  -0.00064  -3.08761
   D173       0.03414   0.00000   0.00148   0.00034   0.00183   0.03597
   D174      -1.14045   0.00001   0.00458  -0.00094   0.00363  -1.13681
   D175       0.90130   0.00000   0.00453  -0.00102   0.00351   0.90482
   D176       3.02799   0.00002   0.00455  -0.00082   0.00374   3.03173
   D177       1.98371   0.00000   0.00463  -0.00088   0.00375   1.98746
   D178      -2.25773  -0.00001   0.00459  -0.00095   0.00364  -2.25409
   D179      -0.13104   0.00001   0.00461  -0.00075   0.00386  -0.12718
   D180       0.51530  -0.00002  -0.00061  -0.01814  -0.01874   0.49656
   D181       2.92829   0.00001  -0.00081   0.00048  -0.00033   2.92796
   D182       1.28488  -0.00001  -0.00042   0.00065   0.00022   1.28510
   D183      -1.74672   0.00005  -0.00074   0.00082   0.00006  -1.74665
   D184      -0.24233  -0.00003  -0.00091   0.00062  -0.00031  -0.24263
   D185      -1.77278   0.00001  -0.00116  -0.00082  -0.00197  -1.77475
   D186       0.26152   0.00000  -0.00144  -0.00079  -0.00223   0.25929
   D187       2.32941  -0.00001  -0.00140  -0.00108  -0.00248   2.32693
   D188       1.38928  -0.00002  -0.00291  -0.00153  -0.00444   1.38484
   D189      -2.85961  -0.00003  -0.00320  -0.00151  -0.00470  -2.86431
   D190      -0.79172  -0.00004  -0.00315  -0.00180  -0.00495  -0.79666
   D191       0.78369   0.00001   0.00106   0.00034   0.00141   0.78510
   D192      -2.39791   0.00001   0.00081   0.00099   0.00181  -2.39610
   D193      -1.28017  -0.00002   0.00171   0.00011   0.00182  -1.27835
   D194       1.82142  -0.00002   0.00145   0.00076   0.00222   1.82363
   D195       2.95284   0.00002   0.00105   0.00069   0.00175   2.95459
   D196      -0.22876   0.00003   0.00080   0.00135   0.00215  -0.22661
   D197       1.26206   0.00001  -0.00112   0.00083  -0.00028   1.26178
   D198      -1.83687   0.00001  -0.00087   0.00015  -0.00071  -1.83758
   D199      -0.00598   0.00003  -0.00076   0.00059  -0.00017  -0.00615
   D200      -2.96888   0.00003   0.00063   0.00026   0.00089  -2.96799
   D201       3.09486   0.00003  -0.00102   0.00124   0.00023   3.09509
   D202       0.13196   0.00003   0.00037   0.00091   0.00128   0.13324
   D203       1.96046   0.00000   0.00113  -0.00122  -0.00014   1.96032
   D204      -2.72857  -0.00001   0.00072  -0.00101  -0.00031  -2.72888
   D205       0.26935  -0.00001   0.00087  -0.00102  -0.00017   0.26918
   D206      -1.22466  -0.00004   0.00071  -0.00059   0.00014  -1.22452
   D207      -2.28756   0.00000  -0.00133   0.00108  -0.00025  -2.28781
   D208      -0.19825   0.00000  -0.00119   0.00108  -0.00010  -0.19836
   D209       1.88098  -0.00001  -0.00120   0.00092  -0.00027   1.88071
   D210       1.03086   0.00000   0.00007   0.00076   0.00082   1.03168
   D211       3.12016   0.00000   0.00021   0.00076   0.00097   3.12113
   D212      -1.08379  -0.00001   0.00020   0.00060   0.00080  -1.08299
         Item               Value     Threshold  Converged?
 Maximum Force            0.000089     0.000450     YES
 RMS     Force            0.000020     0.000300     YES
 Maximum Displacement     0.025356     0.001800     NO 
 RMS     Displacement     0.003611     0.001200     NO 
 Predicted change in Energy=-2.241564D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.603841    3.262739   -2.277033
      2          6           0        4.058698    1.941845   -2.883575
      3          6           0        2.661943    1.610565   -2.436532
      4          6           0        2.163806    0.637147   -1.582194
      5          7           0        1.536968    2.348137   -2.838009
      6          6           0        0.423587    1.814341   -2.232369
      7          7           0        0.771308    0.775576   -1.459595
      8          6           0        5.411201    0.787006    0.706476
      9          6           0        5.910603   -0.370268    1.598510
     10          6           0        5.292524   -1.740671    1.216448
     11          6           0        3.779674   -1.704745    1.354296
     12          8           0        3.197745   -1.393987    2.426982
     13          8           0        3.090700   -1.979900    0.215773
     14          6           0        0.105119    4.817325    3.052574
     15          6           0       -0.528738    3.685524    3.890450
     16          6           0       -0.790186    2.434309    3.093467
     17          6           0       -0.351132    2.007781    1.849383
     18          7           0       -1.600911    1.387389    3.563272
     19          6           0       -1.636516    0.384770    2.624248
     20          7           0       -0.885560    0.739653    1.572745
     21          6           0       -4.374848    4.139616   -0.956353
     22          6           0       -4.793800    2.935597   -1.828002
     23          6           0       -3.846806    1.778011   -1.670378
     24          6           0       -2.781747    1.590771   -0.806420
     25          7           0       -3.897112    0.601554   -2.438028
     26          6           0       -2.886742   -0.238392   -2.032029
     27          7           0       -2.197968    0.341157   -1.043223
     28          1           0        5.627786    3.445547   -2.623705
     29          1           0        4.616782    3.210297   -1.182733
     30          1           0        3.993138    4.127059   -2.570619
     31          1           0        4.712899    1.113642   -2.590852
     32          1           0        4.100984    1.998930   -3.981364
     33          1           0        2.704368   -0.139188   -1.064346
     34          1           0        1.546194    3.137118   -3.471587
     35          1           0       -0.576002    2.190003   -2.375746
     36          1           0        4.328501    0.930512    0.814563
     37          1           0        5.629944    0.588197   -0.352170
     38          1           0        5.904414    1.728376    0.982092
     39          1           0        7.004018   -0.448477    1.525704
     40          1           0        5.667678   -0.157215    2.646995
     41          1           0        5.553926   -2.017118    0.189679
     42          1           0        5.682895   -2.512807    1.892875
     43          1           0        1.074178    4.509850    2.640713
     44          1           0        0.275057    5.700558    3.678126
     45          1           0       -0.547734    5.109733    2.220780
     46          1           0        0.134576    3.449579    4.735985
     47          1           0       -1.472806    4.044029    4.327563
     48          1           0        0.313909    2.501742    1.160453
     49          1           0       -2.074310    1.366942    4.457895
     50          1           0       -2.189456   -0.540115    2.703017
     51          1           0       -4.371972    3.875935    0.108150
     52          1           0       -3.374260    4.497679   -1.227911
     53          1           0       -5.077820    4.968729   -1.092421
     54          1           0       -4.835084    3.244792   -2.883114
     55          1           0       -5.813402    2.625892   -1.554338
     56          1           0       -2.412524    2.248256   -0.039433
     57          1           0       -4.566048    0.403982   -3.171787
     58          1           0       -2.671501   -1.211640   -2.440188
     59          8           0        0.791366   -1.399002    0.758147
     60          1           0        0.947153   -1.134488    1.690216
     61          1           0        2.003950   -1.776725    0.376684
     62          6           0       -3.266923   -3.210732    1.087404
     63          8           0       -2.786692   -2.273130    1.779362
     64          7           0       -2.467255   -4.073879    0.373198
     65          6           0       -1.008732   -3.999615    0.396609
     66          6           0       -0.407938   -3.327014   -0.844692
     67          8           0       -0.903055   -2.244680   -1.311512
     68          7           0        0.687043   -3.916519   -1.372502
     69          1           0       -0.711687   -3.367040    1.240613
     70          1           0       -0.588482   -5.002249    0.543723
     71          1           0       -2.906787   -4.799923   -0.179324
     72          1           0        1.045832   -4.752242   -0.922124
     73          6           0        1.522527   -3.310077   -2.424513
     74          1           0        1.696876   -4.032232   -3.229662
     75          1           0        0.996916   -2.440454   -2.823217
     76          1           0        2.477584   -2.989067   -1.993784
     77          6           0       -4.763355   -3.468032    1.012257
     78          1           0       -5.124404   -3.770177    2.002228
     79          1           0       -5.275097   -2.536702    0.748452
     80          1           0       -5.034524   -4.244185    0.288612
     81         29           0       -0.556487   -0.378898   -0.141652
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0940456      0.0735352      0.0624355
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5141.2455055171 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33901 LenP2D=  122892.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000039    0.000371   -0.000220 Ang=   0.05 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47928973     A.U. after   15 cycles
            NFock= 15  Conv=0.38D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33901 LenP2D=  122892.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000012700   -0.000014757   -0.000001824
      3        6           0.000014224    0.000022521   -0.000038547
      4        6           0.000006789   -0.000041056    0.000034988
      5        7          -0.000022145   -0.000027298    0.000016240
      6        6           0.000020463    0.000019883    0.000020437
      7        7          -0.000114910    0.000215884   -0.000164629
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000005509   -0.000013473   -0.000016337
     10        6           0.000025250    0.000009857    0.000017612
     11        6          -0.000029009   -0.000002233   -0.000086768
     12        8           0.000017512    0.000004137    0.000056773
     13        8          -0.000074247    0.000021810   -0.000017855
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000006199   -0.000006736    0.000004569
     16        6          -0.000033339    0.000010345   -0.000003736
     17        6           0.000020080    0.000003619    0.000013729
     18        7           0.000021650    0.000003990    0.000012590
     19        6          -0.000012956    0.000021330   -0.000058497
     20        7          -0.000037849   -0.000016281   -0.000036730
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000002970   -0.000001269   -0.000017061
     23        6          -0.000022909    0.000004876   -0.000007392
     24        6           0.000000336   -0.000011753    0.000067102
     25        7           0.000044904   -0.000003621    0.000003436
     26        6           0.000012336   -0.000000414    0.000096333
     27        7          -0.000039581    0.000076014   -0.000200354
     28        1           0.000000435   -0.000005523    0.000003597
     29        1          -0.000002388   -0.000005213    0.000008155
     30        1          -0.000000431   -0.000007909    0.000002231
     31        1           0.000006169   -0.000006148    0.000002402
     32        1          -0.000002403    0.000006874   -0.000005897
     33        1           0.000007064   -0.000006251   -0.000008159
     34        1          -0.000002270   -0.000003883    0.000004968
     35        1          -0.000000634   -0.000000665    0.000000971
     36        1          -0.000001517   -0.000000736   -0.000000383
     37        1          -0.000001911   -0.000002756   -0.000002656
     38        1          -0.000000998    0.000008417    0.000001541
     39        1           0.000000633    0.000006801   -0.000005458
     40        1           0.000003509    0.000000173    0.000003762
     41        1           0.000000492    0.000002793    0.000000981
     42        1          -0.000007969   -0.000006376    0.000009674
     43        1          -0.000000702    0.000001054   -0.000000104
     44        1          -0.000002033   -0.000007691   -0.000000688
     45        1          -0.000005283   -0.000006022   -0.000001628
     46        1          -0.000002273   -0.000001942   -0.000000249
     47        1          -0.000003318    0.000007699   -0.000000501
     48        1           0.000002209    0.000006804    0.000000061
     49        1           0.000005546   -0.000013065   -0.000003532
     50        1          -0.000001293   -0.000003938    0.000005066
     51        1           0.000000011    0.000002147   -0.000000482
     52        1          -0.000001855    0.000002054   -0.000000859
     53        1           0.000000026    0.000005646   -0.000001478
     54        1          -0.000001228   -0.000000581    0.000001723
     55        1          -0.000002826    0.000002445    0.000004408
     56        1           0.000004401    0.000000054   -0.000006370
     57        1          -0.000000607    0.000003816   -0.000000621
     58        1          -0.000004886   -0.000010845   -0.000026093
     59        8           0.000165769    0.000049572   -0.000062145
     60        1          -0.000110750    0.000021949   -0.000000948
     61        1           0.000047800   -0.000061230    0.000100949
     62        6           0.000002136   -0.000182961    0.000065621
     63        8          -0.000001361    0.000225434   -0.000083848
     64        7          -0.000170227    0.000116322   -0.000019756
     65        6           0.000184844   -0.000033109   -0.000074987
     66        6           0.000004451   -0.000077426   -0.000081990
     67        8          -0.000009560    0.000092028    0.000061516
     68        7          -0.000020060    0.000002850    0.000070309
     69        1          -0.000058117   -0.000002248    0.000023872
     70        1          -0.000027953    0.000002259    0.000018487
     71        1           0.000017200   -0.000000233    0.000016666
     72        1           0.000026635    0.000013996   -0.000027220
     73        6          -0.000050995    0.000005910   -0.000049236
     74        1           0.000013458   -0.000004729    0.000007480
     75        1           0.000007344    0.000001960   -0.000002136
     76        1           0.000012637   -0.000013479    0.000021798
     77        6           0.000012216   -0.000007789   -0.000033604
     78        1           0.000005358   -0.000001485    0.000009020
     79        1           0.000001335    0.000000266    0.000003510
     80        1           0.000003085    0.000005144    0.000013292
     81       29           0.000148623   -0.000433064    0.000331031
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000433064 RMS     0.000057328

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000107725 RMS     0.000018107
 Search for a local minimum.
 Step number  39 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   32   33   34   35   36
                                                     37   38   39
 DE= -4.05D-06 DEPred=-2.24D-06 R= 1.81D+00
 TightC=F SS=  1.41D+00  RLast= 4.14D-02 DXNew= 3.4241D+00 1.2433D-01
 Trust test= 1.81D+00 RLast= 4.14D-02 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00028   0.00110   0.00164   0.00228   0.00230
     Eigenvalues ---    0.00230   0.00231   0.00241   0.00305   0.00354
     Eigenvalues ---    0.00427   0.00593   0.00619   0.00701   0.00841
     Eigenvalues ---    0.00885   0.00982   0.01083   0.01269   0.01309
     Eigenvalues ---    0.01390   0.01445   0.01485   0.01520   0.01601
     Eigenvalues ---    0.01786   0.01829   0.01849   0.01857   0.01872
     Eigenvalues ---    0.01973   0.02003   0.02046   0.02090   0.02229
     Eigenvalues ---    0.02256   0.02288   0.02308   0.02389   0.02458
     Eigenvalues ---    0.02648   0.02793   0.02891   0.02946   0.03442
     Eigenvalues ---    0.03463   0.03543   0.03908   0.03970   0.04033
     Eigenvalues ---    0.04170   0.04369   0.04538   0.04600   0.04793
     Eigenvalues ---    0.05130   0.05256   0.05380   0.05381   0.05382
     Eigenvalues ---    0.05390   0.05397   0.05418   0.05471   0.05506
     Eigenvalues ---    0.05523   0.05529   0.05532   0.05694   0.05902
     Eigenvalues ---    0.06396   0.06851   0.07119   0.07452   0.07477
     Eigenvalues ---    0.07623   0.07674   0.08103   0.08308   0.08446
     Eigenvalues ---    0.08842   0.09074   0.09244   0.09454   0.09529
     Eigenvalues ---    0.10570   0.10620   0.11819   0.12050   0.12438
     Eigenvalues ---    0.12536   0.12803   0.12858   0.12958   0.13122
     Eigenvalues ---    0.13188   0.13694   0.13809   0.14619   0.15800
     Eigenvalues ---    0.15899   0.15949   0.15977   0.15980   0.15991
     Eigenvalues ---    0.15996   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16001
     Eigenvalues ---    0.16002   0.16004   0.16004   0.16005   0.16011
     Eigenvalues ---    0.16012   0.16018   0.16031   0.16033   0.16045
     Eigenvalues ---    0.16149   0.16204   0.16302   0.16404   0.16818
     Eigenvalues ---    0.17170   0.18087   0.18693   0.19768   0.21146
     Eigenvalues ---    0.21391   0.21710   0.22138   0.22339   0.22648
     Eigenvalues ---    0.22807   0.22850   0.23041   0.23496   0.23686
     Eigenvalues ---    0.23887   0.24231   0.24555   0.24791   0.25063
     Eigenvalues ---    0.25473   0.25866   0.26245   0.26964   0.27442
     Eigenvalues ---    0.27764   0.28074   0.28117   0.28212   0.29649
     Eigenvalues ---    0.30034   0.30407   0.31154   0.31484   0.31632
     Eigenvalues ---    0.31757   0.33607   0.33658   0.33659   0.33666
     Eigenvalues ---    0.33672   0.33816   0.33838   0.33864   0.33897
     Eigenvalues ---    0.33913   0.33969   0.33982   0.33998   0.34032
     Eigenvalues ---    0.34049   0.34068   0.34088   0.34100   0.34123
     Eigenvalues ---    0.34167   0.34168   0.34179   0.34190   0.34209
     Eigenvalues ---    0.34231   0.34235   0.34251   0.34305   0.34644
     Eigenvalues ---    0.34737   0.35402   0.36074   0.36290   0.36327
     Eigenvalues ---    0.36364   0.36389   0.36476   0.37224   0.39250
     Eigenvalues ---    0.39460   0.40225   0.42365   0.42509   0.42782
     Eigenvalues ---    0.45151   0.45191   0.45375   0.45528   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45761   0.48074   0.48580
     Eigenvalues ---    0.49181   0.49480   0.51301   0.53421   0.54896
     Eigenvalues ---    0.54927   0.55015   0.55544   0.72203   0.78506
     Eigenvalues ---    0.795291000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    39   38   37   36   35
 RFO step:  Lambda=-4.20618634D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.32368    0.02458   -0.39935   -0.13612    0.18722
 Iteration  1 RMS(Cart)=  0.00282702 RMS(Int)=  0.00002833
 Iteration  2 RMS(Cart)=  0.00002359 RMS(Int)=  0.00000458
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000458
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00000   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250  -0.00004   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00000   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00000   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00000   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00000   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00000   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547  -0.00001   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00000   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00000   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00000   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220  -0.00001   0.00000   0.00000   0.00000  -0.89220
    R1        2.93354  -0.00001   0.00000  -0.00003  -0.00003   2.93352
    R2        2.07187   0.00000  -0.00002   0.00000  -0.00002   2.07185
    R3        2.07044   0.00001   0.00001   0.00001   0.00002   2.07047
    R4        2.07543   0.00001   0.00002   0.00001   0.00002   2.07545
    R5        2.84121   0.00000  -0.00001  -0.00002  -0.00003   2.84118
    R6        2.06973  -0.00001   0.00000  -0.00002  -0.00002   2.06971
    R7        2.07886   0.00000   0.00000   0.00001   0.00001   2.07887
    R8        2.62228  -0.00001  -0.00004   0.00000  -0.00004   2.62224
    R9        2.65287   0.00000   0.00004  -0.00001   0.00003   2.65290
   R10        2.65454  -0.00003   0.00002  -0.00005  -0.00002   2.65452
   R11        2.03799  -0.00001   0.00003  -0.00002   0.00001   2.03799
   R12        2.59888   0.00003   0.00000   0.00000  -0.00001   2.59887
   R13        1.91226   0.00000   0.00000   0.00000   0.00000   1.91226
   R14        2.53331  -0.00001   0.00004   0.00000   0.00004   2.53335
   R15        2.03605   0.00000  -0.00003   0.00000  -0.00003   2.03602
   R16        4.15431   0.00005   0.00046  -0.00042   0.00004   4.15435
   R17        2.91803   0.00000   0.00001  -0.00002  -0.00001   2.91802
   R18        2.07398   0.00000   0.00001   0.00000   0.00000   2.07399
   R19        2.07707   0.00000   0.00001  -0.00001   0.00000   2.07707
   R20        2.07475  -0.00001  -0.00002   0.00000  -0.00002   2.07473
   R21        2.93121   0.00000   0.00001   0.00003   0.00003   2.93124
   R22        2.07610   0.00000   0.00000   0.00000   0.00000   2.07610
   R23        2.07330   0.00000   0.00000   0.00001   0.00001   2.07331
   R24        2.87152  -0.00003   0.00004  -0.00005  -0.00002   2.87150
   R25        2.06924   0.00000   0.00000   0.00000   0.00000   2.06924
   R26        2.07538   0.00000   0.00000  -0.00001  -0.00001   2.07537
   R27        2.37975   0.00006   0.00002   0.00001   0.00003   2.37978
   R28        2.56796  -0.00002  -0.00005   0.00002  -0.00003   2.56794
   R29        2.11125   0.00007   0.00046  -0.00010   0.00036   2.11161
   R30        2.91826   0.00000  -0.00002  -0.00005  -0.00007   2.91818
   R31        2.07289   0.00000   0.00001   0.00000   0.00000   2.07289
   R32        2.07035   0.00001   0.00001   0.00000   0.00001   2.07036
   R33        2.07319   0.00000  -0.00001   0.00001   0.00000   2.07320
   R34        2.84658   0.00000  -0.00002  -0.00001  -0.00003   2.84655
   R35        2.07920   0.00000  -0.00001   0.00002   0.00001   2.07921
   R36        2.07943  -0.00001   0.00000   0.00001   0.00001   2.07944
   R37        2.62014  -0.00001   0.00000  -0.00003  -0.00003   2.62012
   R38        2.65507   0.00001   0.00005   0.00003   0.00008   2.65515
   R39        2.65255  -0.00002   0.00000   0.00000   0.00000   2.65255
   R40        2.03609   0.00000   0.00001   0.00000   0.00000   2.03609
   R41        2.59676   0.00001  -0.00008   0.00005  -0.00003   2.59673
   R42        1.91308   0.00000   0.00000  -0.00001   0.00000   1.91308
   R43        2.53219  -0.00003   0.00005  -0.00005   0.00000   2.53219
   R44        2.04174   0.00000   0.00004   0.00000   0.00004   2.04178
   R45        3.91798  -0.00007   0.00003  -0.00021  -0.00017   3.91781
   R46        2.91836   0.00000   0.00002   0.00002   0.00003   2.91840
   R47        2.07242   0.00000  -0.00001   0.00000  -0.00001   2.07241
   R48        2.07279   0.00000   0.00001   0.00000   0.00001   2.07280
   R49        2.07019   0.00000  -0.00002  -0.00001  -0.00002   2.07017
   R50        2.84192   0.00000   0.00000  -0.00002  -0.00002   2.84189
   R51        2.07919   0.00000   0.00002  -0.00001   0.00001   2.07920
   R52        2.07904   0.00000  -0.00001   0.00000  -0.00001   2.07903
   R53        2.61564   0.00000  -0.00002  -0.00003  -0.00005   2.61559
   R54        2.65631   0.00000   0.00001   0.00001   0.00002   2.65633
   R55        2.64454   0.00002   0.00005  -0.00001   0.00004   2.64458
   R56        2.03256  -0.00001   0.00001  -0.00002  -0.00001   2.03255
   R57        2.59876   0.00001   0.00000   0.00004   0.00004   2.59880
   R58        1.91312   0.00000   0.00000   0.00000   0.00000   1.91312
   R59        2.52689  -0.00003  -0.00002  -0.00002  -0.00004   2.52684
   R60        2.03542   0.00000   0.00000   0.00001   0.00001   2.03543
   R61        3.79161  -0.00001   0.00020  -0.00016   0.00003   3.79164
   R62        1.85443   0.00002   0.00003  -0.00001   0.00002   1.85444
   R63        2.50597  -0.00003  -0.00089   0.00024  -0.00064   2.50533
   R64        3.61869  -0.00001   0.00022  -0.00005   0.00018   3.61887
   R65        2.38175  -0.00011   0.00010  -0.00008   0.00002   2.38177
   R66        2.60109   0.00010  -0.00010   0.00006  -0.00005   2.60104
   R67        2.87286   0.00002  -0.00011   0.00008  -0.00003   2.87282
   R68        6.61464   0.00001   0.00265   0.00108   0.00374   6.61838
   R69        2.76013  -0.00009   0.00020  -0.00011   0.00008   2.76021
   R70        1.91377   0.00000   0.00002   0.00000   0.00001   1.91378
   R71        2.89947   0.00000  -0.00024   0.00006  -0.00019   2.89928
   R72        2.07072   0.00004   0.00003   0.00004   0.00007   2.07079
   R73        2.07313   0.00001  -0.00001   0.00002   0.00001   2.07314
   R74        2.41597  -0.00008   0.00004  -0.00012  -0.00008   2.41589
   R75        2.55294   0.00000  -0.00003   0.00006   0.00003   2.55297
   R76        4.21279   0.00002  -0.00148   0.00155   0.00008   4.21286
   R77        1.91787  -0.00001   0.00001  -0.00001  -0.00001   1.91786
   R78        2.78536   0.00003   0.00000   0.00004   0.00003   2.78540
   R79        2.07024  -0.00001  -0.00002   0.00000  -0.00002   2.07022
   R80        2.06273   0.00000   0.00000   0.00000   0.00000   2.06273
   R81        2.07070   0.00000   0.00003  -0.00002   0.00002   2.07072
   R82        2.07155   0.00001  -0.00001   0.00001   0.00001   2.07156
   R83        2.06910   0.00000   0.00001   0.00000   0.00001   2.06911
   R84        2.06975   0.00000   0.00000  -0.00001  -0.00001   2.06975
    A1        1.92442   0.00001   0.00004   0.00000   0.00004   1.92446
    A2        1.93228   0.00001  -0.00002   0.00002   0.00001   1.93229
    A3        1.94972   0.00000  -0.00001   0.00002   0.00001   1.94973
    A4        1.88889  -0.00001   0.00000  -0.00001  -0.00001   1.88889
    A5        1.87924  -0.00001   0.00001  -0.00002  -0.00001   1.87923
    A6        1.88728  -0.00001  -0.00003  -0.00002  -0.00004   1.88724
    A7        1.97964  -0.00001  -0.00002  -0.00009  -0.00012   1.97952
    A8        1.90629   0.00000  -0.00002  -0.00003  -0.00005   1.90625
    A9        1.90949   0.00001   0.00001   0.00009   0.00010   1.90959
   A10        1.88474   0.00000   0.00003  -0.00006  -0.00003   1.88472
   A11        1.92182   0.00000   0.00000   0.00008   0.00008   1.92190
   A12        1.85770   0.00000   0.00000   0.00001   0.00001   1.85772
   A13        2.30651  -0.00002   0.00005  -0.00006   0.00000   2.30651
   A14        2.14559   0.00003  -0.00003   0.00002  -0.00002   2.14557
   A15        1.83067   0.00000  -0.00002   0.00002   0.00001   1.83068
   A16        1.91820   0.00002   0.00005  -0.00002   0.00002   1.91823
   A17        2.24039  -0.00001   0.00001   0.00002   0.00003   2.24042
   A18        2.12458  -0.00001  -0.00005   0.00000  -0.00005   2.12452
   A19        1.89535  -0.00001   0.00000  -0.00002  -0.00002   1.89533
   A20        2.19124   0.00000  -0.00002   0.00001   0.00000   2.19123
   A21        2.19658   0.00001   0.00002   0.00000   0.00002   2.19660
   A22        1.92264   0.00000   0.00001  -0.00001   0.00001   1.92264
   A23        2.16175   0.00000  -0.00004   0.00000  -0.00004   2.16171
   A24        2.19879   0.00000   0.00003   0.00001   0.00003   2.19882
   A25        1.85790   0.00000  -0.00004   0.00002  -0.00002   1.85788
   A26        2.21343   0.00001   0.00084   0.00011   0.00096   2.21439
   A27        2.20912  -0.00001  -0.00090  -0.00022  -0.00114   2.20797
   A28        1.93923   0.00000  -0.00002   0.00005   0.00002   1.93926
   A29        1.93529   0.00000   0.00000   0.00000   0.00000   1.93530
   A30        1.93081  -0.00001   0.00002  -0.00006  -0.00004   1.93077
   A31        1.89108   0.00000  -0.00003   0.00001  -0.00002   1.89106
   A32        1.88214   0.00000   0.00003   0.00000   0.00003   1.88216
   A33        1.88333   0.00000   0.00001   0.00000   0.00001   1.88334
   A34        1.97248   0.00002   0.00004   0.00008   0.00011   1.97260
   A35        1.91447   0.00000  -0.00001  -0.00002  -0.00002   1.91445
   A36        1.91232  -0.00001  -0.00001   0.00000   0.00000   1.91231
   A37        1.89375  -0.00001   0.00000  -0.00006  -0.00006   1.89368
   A38        1.89518  -0.00001  -0.00003  -0.00002  -0.00004   1.89514
   A39        1.87289   0.00001   0.00001   0.00001   0.00001   1.87290
   A40        1.93209   0.00001   0.00006  -0.00004   0.00002   1.93211
   A41        1.93788  -0.00001  -0.00001  -0.00003  -0.00004   1.93783
   A42        1.90478  -0.00001  -0.00001  -0.00007  -0.00008   1.90469
   A43        1.90573   0.00000  -0.00001   0.00003   0.00002   1.90575
   A44        1.89087   0.00000  -0.00004   0.00005   0.00001   1.89088
   A45        1.89145   0.00000   0.00001   0.00007   0.00008   1.89153
   A46        2.14501  -0.00001  -0.00004   0.00000  -0.00005   2.14496
   A47        2.00863   0.00000   0.00005  -0.00001   0.00003   2.00867
   A48        2.12862   0.00001   0.00001   0.00001   0.00002   2.12864
   A49        1.91313   0.00000   0.00000   0.00000   0.00000   1.91313
   A50        1.94002   0.00000   0.00003  -0.00005  -0.00001   1.94000
   A51        1.92274   0.00001  -0.00001   0.00002   0.00001   1.92275
   A52        1.94170   0.00001  -0.00001   0.00008   0.00007   1.94177
   A53        1.87898   0.00000  -0.00004   0.00004   0.00000   1.87898
   A54        1.89204   0.00000   0.00001   0.00000   0.00001   1.89205
   A55        1.88635  -0.00001   0.00001  -0.00009  -0.00008   1.88627
   A56        1.97463   0.00000  -0.00001  -0.00002  -0.00002   1.97461
   A57        1.90358  -0.00001   0.00003   0.00000   0.00003   1.90360
   A58        1.90593   0.00001  -0.00003   0.00004   0.00001   1.90594
   A59        1.91039   0.00000  -0.00002   0.00001  -0.00001   1.91038
   A60        1.90909   0.00000  -0.00003   0.00001  -0.00002   1.90908
   A61        1.85649   0.00000   0.00005  -0.00004   0.00001   1.85650
   A62        2.31216   0.00000   0.00014  -0.00002   0.00012   2.31228
   A63        2.14381   0.00000  -0.00015   0.00005  -0.00011   2.14370
   A64        1.82712  -0.00001   0.00002  -0.00002  -0.00001   1.82712
   A65        1.91154   0.00000  -0.00003   0.00002  -0.00001   1.91153
   A66        2.24996   0.00000   0.00000   0.00000   0.00000   2.24996
   A67        2.12136  -0.00001   0.00002  -0.00002   0.00001   2.12137
   A68        1.90723  -0.00001  -0.00001   0.00000   0.00000   1.90723
   A69        2.18998   0.00000   0.00000  -0.00001  -0.00002   2.18996
   A70        2.18588   0.00001   0.00001   0.00001   0.00002   2.18589
   A71        1.90549   0.00000   0.00001  -0.00002  -0.00002   1.90547
   A72        2.19941   0.00000   0.00005  -0.00004   0.00001   2.19942
   A73        2.17819   0.00001  -0.00006   0.00006   0.00000   2.17820
   A74        1.87338   0.00001   0.00001   0.00002   0.00003   1.87342
   A75        2.20178   0.00003   0.00041   0.00007   0.00049   2.20227
   A76        2.20799  -0.00004  -0.00043  -0.00008  -0.00051   2.20748
   A77        1.94026   0.00000   0.00002  -0.00003  -0.00001   1.94025
   A78        1.94147   0.00000  -0.00005   0.00000  -0.00004   1.94142
   A79        1.92397   0.00000  -0.00001  -0.00002  -0.00003   1.92394
   A80        1.89274   0.00000   0.00001   0.00001   0.00002   1.89276
   A81        1.87991   0.00000   0.00007   0.00002   0.00008   1.87999
   A82        1.88342   0.00000  -0.00003   0.00002  -0.00002   1.88340
   A83        1.94994   0.00000  -0.00001  -0.00012  -0.00014   1.94981
   A84        1.90958   0.00000  -0.00008   0.00002  -0.00006   1.90953
   A85        1.90762   0.00000   0.00009   0.00000   0.00010   1.90771
   A86        1.91819   0.00000  -0.00003   0.00004   0.00001   1.91820
   A87        1.91859   0.00000   0.00002   0.00003   0.00005   1.91864
   A88        1.85758   0.00000   0.00001   0.00004   0.00005   1.85763
   A89        2.28377   0.00000  -0.00001  -0.00015  -0.00016   2.28361
   A90        2.17056  -0.00001   0.00001   0.00012   0.00012   2.17069
   A91        1.82885   0.00001   0.00001   0.00004   0.00004   1.82889
   A92        1.91364  -0.00001  -0.00001  -0.00002  -0.00003   1.91361
   A93        2.24792   0.00000   0.00000  -0.00003  -0.00003   2.24789
   A94        2.12152   0.00001   0.00001   0.00005   0.00006   2.12158
   A95        1.90040  -0.00001   0.00000  -0.00004  -0.00004   1.90036
   A96        2.19296   0.00001  -0.00001   0.00004   0.00003   2.19300
   A97        2.18982   0.00000   0.00001   0.00000   0.00001   2.18983
   A98        1.90926   0.00001   0.00000   0.00000   0.00001   1.90927
   A99        2.19794  -0.00002  -0.00001  -0.00004  -0.00005   2.19789
   A100       2.17598   0.00001   0.00000   0.00004   0.00005   2.17603
   A101       1.87263   0.00000   0.00000   0.00002   0.00002   1.87265
   A102       2.19654  -0.00007   0.00002  -0.00031  -0.00029   2.19625
   A103       2.21198   0.00007   0.00014   0.00033   0.00046   2.21244
   A104       1.77709  -0.00008   0.00043  -0.00016   0.00028   1.77737
   A105       1.99814   0.00008  -0.00053   0.00013  -0.00039   1.99775
   A106       2.29186   0.00000  -0.00099   0.00030  -0.00069   2.29117
   A107       2.12940   0.00000  -0.00001  -0.00001  -0.00003   2.12938
   A108       2.12716   0.00000  -0.00014   0.00003  -0.00011   2.12705
   A109       2.02649   0.00000   0.00014  -0.00001   0.00013   2.02662
   A110       1.92201   0.00001  -0.00066   0.00005  -0.00060   1.92141
   A111       2.14116   0.00002  -0.00008   0.00007  -0.00001   2.14115
   A112       2.07204  -0.00003   0.00017  -0.00015   0.00001   2.07205
   A113       2.06984   0.00001  -0.00005   0.00008   0.00003   2.06987
   A114       1.98268   0.00002   0.00008  -0.00008   0.00000   1.98268
   A115       1.88851   0.00003  -0.00021   0.00022   0.00001   1.88852
   A116       1.91581   0.00000   0.00005   0.00005   0.00010   1.91591
   A117       1.83788  -0.00004  -0.00022   0.00003  -0.00018   1.83770
   A118       1.93813   0.00000   0.00035  -0.00005   0.00030   1.93843
   A119       1.89702  -0.00002  -0.00009  -0.00018  -0.00027   1.89675
   A120       2.11166  -0.00002  -0.00025   0.00000  -0.00024   2.11141
   A121       2.02881  -0.00001   0.00025  -0.00007   0.00018   2.02898
   A122       2.14201   0.00004  -0.00001   0.00007   0.00005   2.14205
   A123       2.04509   0.00004   0.00048  -0.00007   0.00041   2.04550
   A124       2.06291   0.00000  -0.00011   0.00005  -0.00006   2.06285
   A125       2.16367   0.00000  -0.00011   0.00001  -0.00010   2.16357
   A126       2.04334   0.00000   0.00013   0.00001   0.00014   2.04347
   A127       1.92149   0.00000   0.00004   0.00004   0.00009   1.92158
   A128       1.89183  -0.00001  -0.00001  -0.00005  -0.00006   1.89177
   A129       1.91136  -0.00002  -0.00002  -0.00002  -0.00004   1.91132
   A130       1.91065   0.00000   0.00005  -0.00004   0.00001   1.91066
   A131       1.92122   0.00002   0.00001   0.00008   0.00009   1.92131
   A132       1.90697   0.00001  -0.00008  -0.00002  -0.00010   1.90688
   A133       1.90309   0.00000  -0.00011   0.00003  -0.00008   1.90301
   A134       1.90499   0.00000   0.00008  -0.00003   0.00005   1.90504
   A135       1.97828   0.00001   0.00012   0.00001   0.00012   1.97840
   A136       1.87349  -0.00001  -0.00008   0.00000  -0.00008   1.87341
   A137       1.89632  -0.00001  -0.00009   0.00000  -0.00009   1.89623
   A138       1.90484   0.00000   0.00007   0.00000   0.00006   1.90490
   A139       1.88417   0.00000   0.00066   0.00102   0.00170   1.88587
   A140       1.60709   0.00000  -0.00031  -0.00004  -0.00034   1.60675
   A141       1.70755   0.00002   0.00017  -0.00005   0.00011   1.70765
   A142       3.07893  -0.00005  -0.00059  -0.00048  -0.00106   3.07787
   A143       1.79139  -0.00002  -0.00056  -0.00072  -0.00130   1.79009
   A144       1.61891   0.00003  -0.00012   0.00000  -0.00011   1.61880
   A145       1.58137   0.00000   0.00015   0.00008   0.00024   1.58160
   A146       1.30469   0.00004  -0.00010   0.00002  -0.00006   1.30463
   A147       1.49027  -0.00004   0.00007   0.00044   0.00052   1.49079
   A148       1.50813  -0.00003   0.00031  -0.00010   0.00021   1.50834
   A149       1.47294   0.00001   0.00001  -0.00048  -0.00049   1.47246
   A150       1.48083  -0.00002  -0.00032  -0.00005  -0.00038   1.48045
   A151       1.30366  -0.00001   0.00001  -0.00034  -0.00034   1.30332
   A152       3.09319  -0.00001   0.00055  -0.00004   0.00052   3.09372
   A153       3.67557  -0.00002   0.00010   0.00030   0.00040   3.67596
   A154       3.31464   0.00002  -0.00014  -0.00009  -0.00024   3.31440
   A155       3.33004  -0.00004  -0.00064  -0.00022  -0.00087   3.32918
   A156       3.13531  -0.00001  -0.00005   0.00008   0.00002   3.13533
   A157       3.25983   0.00005   0.00013   0.00028   0.00042   3.26025
    D1        3.12617  -0.00001   0.00002  -0.00010  -0.00008   3.12609
    D2        1.02310   0.00000   0.00000   0.00006   0.00006   1.02317
    D3       -1.00393   0.00000   0.00001   0.00001   0.00002  -1.00391
    D4        1.03639  -0.00001   0.00000  -0.00010  -0.00010   1.03629
    D5       -1.06667   0.00000  -0.00002   0.00006   0.00004  -1.06664
    D6       -3.09371   0.00000  -0.00002   0.00001  -0.00001  -3.09371
    D7       -1.06806  -0.00001   0.00005  -0.00011  -0.00006  -1.06812
    D8        3.11206   0.00000   0.00003   0.00005   0.00008   3.11214
    D9        1.08502   0.00000   0.00004   0.00000   0.00004   1.08506
   D10       -1.89329   0.00002  -0.00001   0.00062   0.00061  -1.89268
   D11        1.21255   0.00001  -0.00011   0.00010  -0.00001   1.21254
   D12        0.22193   0.00001  -0.00002   0.00048   0.00045   0.22238
   D13       -2.95542  -0.00001  -0.00012  -0.00003  -0.00016  -2.95558
   D14        2.24359   0.00001   0.00000   0.00050   0.00050   2.24409
   D15       -0.93376  -0.00001  -0.00010  -0.00001  -0.00012  -0.93387
   D16        3.10782   0.00000  -0.00014  -0.00014  -0.00028   3.10754
   D17       -0.04027   0.00000  -0.00003  -0.00044  -0.00047  -0.04074
   D18       -0.00272   0.00001  -0.00005   0.00030   0.00025  -0.00247
   D19        3.13237   0.00001   0.00006   0.00001   0.00007   3.13244
   D20       -3.11438   0.00000   0.00009   0.00029   0.00038  -3.11400
   D21        0.03278   0.00000   0.00029   0.00014   0.00043   0.03322
   D22       -0.00021  -0.00001   0.00001  -0.00010  -0.00009  -0.00030
   D23       -3.13623  -0.00001   0.00021  -0.00025  -0.00004  -3.13627
   D24        0.00469   0.00000   0.00007  -0.00040  -0.00032   0.00436
   D25       -3.06124   0.00001   0.00164   0.00081   0.00246  -3.05878
   D26       -3.13091   0.00000  -0.00003  -0.00012  -0.00016  -3.13106
   D27        0.08635   0.00001   0.00154   0.00108   0.00263   0.08898
   D28        0.00321   0.00001   0.00003  -0.00015  -0.00011   0.00310
   D29       -3.13410   0.00000   0.00016  -0.00022  -0.00006  -3.13416
   D30        3.13922   0.00001  -0.00017   0.00000  -0.00017   3.13905
   D31        0.00190   0.00000  -0.00004  -0.00007  -0.00011   0.00179
   D32       -0.00479  -0.00001  -0.00006   0.00033   0.00026  -0.00453
   D33        3.06138  -0.00002  -0.00154  -0.00085  -0.00238   3.05899
   D34        3.13241   0.00001  -0.00019   0.00041   0.00021   3.13262
   D35       -0.08461  -0.00001  -0.00167  -0.00077  -0.00244  -0.08705
   D36        1.69974  -0.00002  -0.00111  -0.00039  -0.00150   1.69824
   D37       -2.95026   0.00002  -0.00130  -0.00034  -0.00163  -2.95189
   D38        0.07310  -0.00003  -0.00143  -0.00062  -0.00205   0.07105
   D39       -2.16432   0.00001   0.00254   0.01617   0.01870  -2.14561
   D40       -1.43557  -0.00001  -0.00106  -0.00046  -0.00152  -1.43709
   D41       -1.35145   0.00000   0.00071   0.00104   0.00175  -1.34971
   D42        0.28174   0.00004   0.00053   0.00109   0.00161   0.28335
   D43       -2.97809  -0.00001   0.00039   0.00080   0.00119  -2.97690
   D44        1.06768   0.00002   0.00436   0.01759   0.02195   1.08963
   D45        1.79642   0.00001   0.00076   0.00096   0.00173   1.79815
   D46        1.09391   0.00000  -0.00025   0.00011  -0.00015   1.09376
   D47       -3.07368   0.00000  -0.00024   0.00007  -0.00017  -3.07385
   D48       -1.02198   0.00000  -0.00024   0.00007  -0.00017  -1.02215
   D49       -1.01035   0.00000  -0.00020   0.00006  -0.00014  -1.01049
   D50        1.10525   0.00000  -0.00018   0.00002  -0.00016   1.10509
   D51       -3.12624   0.00000  -0.00019   0.00002  -0.00017  -3.12640
   D52       -3.09928   0.00000  -0.00022   0.00009  -0.00012  -3.09940
   D53       -0.98368   0.00000  -0.00020   0.00006  -0.00015  -0.98383
   D54        1.06802   0.00000  -0.00021   0.00006  -0.00015   1.06787
   D55       -1.05387   0.00000  -0.00014   0.00016   0.00002  -1.05385
   D56        1.06585   0.00000  -0.00011   0.00015   0.00003   1.06588
   D57       -3.13347   0.00000  -0.00012   0.00016   0.00005  -3.13342
   D58        3.10203   0.00000  -0.00015   0.00017   0.00002   3.10205
   D59       -1.06143   0.00000  -0.00012   0.00016   0.00003  -1.06140
   D60        1.02243   0.00000  -0.00013   0.00018   0.00005   1.02248
   D61        1.07169   0.00000  -0.00014   0.00020   0.00006   1.07175
   D62       -3.09177   0.00000  -0.00012   0.00019   0.00007  -3.09170
   D63       -1.00791   0.00000  -0.00012   0.00021   0.00009  -1.00782
   D64       -0.98276  -0.00001  -0.00046  -0.00123  -0.00170  -0.98445
   D65        2.11333  -0.00001  -0.00023  -0.00121  -0.00144   2.11189
   D66       -3.12132  -0.00001  -0.00048  -0.00119  -0.00167  -3.12299
   D67       -0.02524   0.00000  -0.00025  -0.00116  -0.00141  -0.02665
   D68        1.10522  -0.00001  -0.00047  -0.00131  -0.00178   1.10344
   D69       -2.08188  -0.00001  -0.00023  -0.00128  -0.00152  -2.08340
   D70       -2.99111   0.00000  -0.00036   0.00012  -0.00024  -2.99135
   D71        0.10544   0.00000  -0.00013   0.00015   0.00002   0.10546
   D72       -0.02937  -0.00002   0.00069   0.00034   0.00103  -0.02834
   D73        2.31101   0.00000  -0.00040   0.00075   0.00034   2.31135
   D74       -1.05905   0.00000  -0.00016   0.00026   0.00011  -1.05894
   D75        1.07148   0.00000  -0.00016   0.00026   0.00010   1.07158
   D76        3.09356   0.00000  -0.00010   0.00023   0.00013   3.09370
   D77       -3.14032   0.00000  -0.00012   0.00024   0.00011  -3.14021
   D78       -1.00979   0.00000  -0.00013   0.00023   0.00010  -1.00968
   D79        1.01229   0.00000  -0.00006   0.00020   0.00014   1.01243
   D80        1.05131   0.00000  -0.00012   0.00028   0.00016   1.05146
   D81       -3.10135   0.00000  -0.00013   0.00028   0.00015  -3.10120
   D82       -1.07927   0.00000  -0.00007   0.00025   0.00018  -1.07908
   D83        0.25259  -0.00001   0.00027  -0.00415  -0.00388   0.24871
   D84       -2.90601   0.00000   0.00040  -0.00386  -0.00346  -2.90948
   D85       -1.87412   0.00000   0.00025  -0.00414  -0.00389  -1.87802
   D86        1.25045   0.00000   0.00038  -0.00385  -0.00347   1.24698
   D87        2.38140   0.00000   0.00021  -0.00410  -0.00389   2.37751
   D88       -0.77721   0.00000   0.00034  -0.00381  -0.00347  -0.78068
   D89        3.13022  -0.00001  -0.00015   0.00054   0.00038   3.13061
   D90        0.01575   0.00000   0.00000   0.00039   0.00038   0.01613
   D91        0.00341  -0.00001  -0.00026   0.00028   0.00002   0.00343
   D92       -3.11106   0.00000  -0.00011   0.00013   0.00002  -3.11104
   D93       -3.13083   0.00001   0.00000  -0.00037  -0.00037  -3.13120
   D94       -0.00346   0.00000  -0.00010  -0.00029  -0.00039  -0.00386
   D95       -0.00221   0.00001   0.00010  -0.00015  -0.00004  -0.00226
   D96        3.12515   0.00001   0.00000  -0.00007  -0.00007   3.12508
   D97       -0.00343   0.00001   0.00033  -0.00032   0.00002  -0.00342
   D98       -3.13685   0.00001  -0.00027  -0.00144  -0.00171  -3.13856
   D99        3.11340   0.00000   0.00020  -0.00018   0.00001   3.11342
   D100      -0.02002   0.00000  -0.00040  -0.00131  -0.00172  -0.02173
   D101       0.00016  -0.00001   0.00010  -0.00004   0.00006   0.00021
   D102      -3.12692  -0.00001   0.00006  -0.00004   0.00001  -3.12690
   D103      -3.12725  -0.00001   0.00020  -0.00012   0.00008  -3.12717
   D104       0.02886   0.00000   0.00016  -0.00012   0.00004   0.02890
   D105       0.00197   0.00000  -0.00026   0.00022  -0.00004   0.00193
   D106       3.13535   0.00000   0.00036   0.00135   0.00170   3.13705
   D107       3.12926   0.00000  -0.00022   0.00022   0.00000   3.12926
   D108      -0.02054   0.00000   0.00040   0.00135   0.00174  -0.01880
   D109      -0.00505  -0.00002  -0.00031   0.00028  -0.00002  -0.00507
   D110      -1.62966  -0.00003   0.00001   0.00025   0.00026  -1.62940
   D111       1.71302   0.00000  -0.00005   0.00032   0.00027   1.71329
   D112      -3.10371   0.00001  -0.00008  -0.00020  -0.00030  -3.10401
   D113      -3.13694  -0.00002  -0.00103  -0.00106  -0.00208  -3.13901
   D114       1.52164  -0.00003  -0.00071  -0.00108  -0.00179   1.51985
   D115      -1.41887   0.00001  -0.00077  -0.00102  -0.00179  -1.42066
   D116       0.04759   0.00001  -0.00081  -0.00154  -0.00236   0.04523
   D117      -1.06183   0.00000   0.00024  -0.00009   0.00015  -1.06169
   D118       3.09318   0.00000   0.00035  -0.00008   0.00026   3.09345
   D119       1.06549   0.00000   0.00032  -0.00014   0.00018   1.06567
   D120       1.04941   0.00000   0.00023  -0.00009   0.00014   1.04955
   D121      -1.07875   0.00000   0.00033  -0.00008   0.00025  -1.07850
   D122      -3.10645   0.00000   0.00031  -0.00014   0.00017  -3.10627
   D123       3.13796   0.00000   0.00015  -0.00008   0.00007   3.13803
   D124       1.00979   0.00000   0.00025  -0.00007   0.00018   1.00998
   D125      -1.01790   0.00000   0.00023  -0.00013   0.00010  -1.01779
   D126       0.11959   0.00000  -0.00200  -0.00026  -0.00226   0.11733
   D127      -3.02394  -0.00001  -0.00178  -0.00018  -0.00195  -3.02590
   D128       2.24279   0.00000  -0.00213  -0.00028  -0.00241   2.24038
   D129      -0.90074  -0.00001  -0.00191  -0.00020  -0.00211  -0.90285
   D130      -2.00141   0.00000  -0.00212  -0.00020  -0.00232  -2.00373
   D131       1.13825   0.00000  -0.00190  -0.00012  -0.00202   1.13623
   D132      -3.13968   0.00000   0.00041   0.00001   0.00042  -3.13926
   D133       0.01796   0.00000   0.00043  -0.00003   0.00041   0.01836
   D134       0.00357   0.00001   0.00022  -0.00005   0.00017   0.00373
   D135      -3.12198   0.00001   0.00024  -0.00009   0.00015  -3.12183
   D136       3.13927   0.00000  -0.00037  -0.00013  -0.00050   3.13876
   D137      -0.00023   0.00000   0.00016  -0.00009   0.00007  -0.00016
   D138      -0.00384  -0.00001  -0.00019  -0.00007  -0.00027  -0.00411
   D139       3.13985   0.00000   0.00033  -0.00003   0.00030   3.14015
   D140      -0.00201  -0.00001  -0.00016   0.00016   0.00000  -0.00202
   D141       3.07453   0.00002   0.00222   0.00092   0.00314   3.07767
   D142       3.12491  -0.00001  -0.00018   0.00020   0.00001   3.12492
   D143      -0.08174   0.00002   0.00220   0.00095   0.00315  -0.07858
   D144       0.00276   0.00000   0.00010   0.00017   0.00028   0.00304
   D145      -3.13594   0.00001   0.00014   0.00010   0.00025  -3.13569
   D146      -3.14093   0.00000  -0.00042   0.00013  -0.00029  -3.14122
   D147       0.00356   0.00000  -0.00038   0.00006  -0.00032   0.00324
   D148      -0.00048   0.00000   0.00003  -0.00020  -0.00017  -0.00065
   D149      -3.07628  -0.00002  -0.00238  -0.00094  -0.00331  -3.07959
   D150       3.13826   0.00000  -0.00001  -0.00013  -0.00014   3.13812
   D151       0.06246  -0.00003  -0.00242  -0.00087  -0.00328   0.05918
   D152      -1.40112  -0.00003  -0.00129  -0.00080  -0.00210  -1.40322
   D153       0.48548  -0.00003  -0.00065   0.00022  -0.00043   0.48505
   D154       1.78494   0.00000  -0.00073   0.00027  -0.00044   1.78449
   D155       3.09242  -0.00001  -0.00075  -0.00008  -0.00082   3.09160
   D156       1.66295   0.00000   0.00155   0.00009   0.00162   1.66457
   D157      -2.73363   0.00000   0.00219   0.00111   0.00329  -2.73034
   D158      -1.43418   0.00003   0.00210   0.00116   0.00328  -1.43090
   D159      -0.12670   0.00002   0.00208   0.00081   0.00290  -0.12380
   D160       1.88132   0.00000   0.00097   0.00096   0.00195   1.88327
   D161      -0.00746  -0.00001   0.00027  -0.00008   0.00019  -0.00727
   D162      -1.30975  -0.00004   0.00038  -0.00007   0.00030  -1.30945
   D163      -2.62015  -0.00003   0.00035   0.00023   0.00058  -2.61957
   D164      -0.46479   0.00003   0.00245   0.00061   0.00307  -0.46171
   D165      -2.35357   0.00003   0.00175  -0.00043   0.00132  -2.35225
   D166       2.62733  -0.00001   0.00187  -0.00043   0.00142   2.62876
   D167       1.31693   0.00000   0.00184  -0.00012   0.00171   1.31863
   D168       0.89523   0.00001   0.00013   0.00024   0.00037   0.89560
   D169      -2.26470   0.00000  -0.00028   0.00041   0.00013  -2.26457
   D170       0.03665  -0.00003  -0.00100  -0.00044  -0.00143   0.03522
   D171      -3.12296  -0.00001   0.00134  -0.00057   0.00078  -3.12219
   D172      -3.08761  -0.00002  -0.00060  -0.00060  -0.00120  -3.08881
   D173       0.03597  -0.00001   0.00173  -0.00073   0.00101   0.03697
   D174      -1.13681   0.00001   0.00317  -0.00069   0.00248  -1.13433
   D175       0.90482   0.00000   0.00307  -0.00069   0.00237   0.90719
   D176       3.03173   0.00001   0.00329  -0.00071   0.00257   3.03430
   D177       1.98746   0.00000   0.00278  -0.00053   0.00226   1.98972
   D178      -2.25409   0.00000   0.00268  -0.00053   0.00214  -2.25195
   D179      -0.12718   0.00001   0.00289  -0.00055   0.00234  -0.12484
   D180       0.49656  -0.00002  -0.00339  -0.01663  -0.02002   0.47653
   D181       2.92796   0.00001   0.00033  -0.00019   0.00013   2.92809
   D182       1.28510  -0.00003   0.00047  -0.00007   0.00039   1.28548
   D183      -1.74665   0.00001   0.00050   0.00002   0.00052  -1.74613
   D184      -0.24263  -0.00001   0.00016   0.00012   0.00028  -0.24235
   D185      -1.77475   0.00003  -0.00060   0.00014  -0.00046  -1.77521
   D186       0.25929   0.00001  -0.00096   0.00028  -0.00068   0.25861
   D187       2.32693   0.00001  -0.00116   0.00022  -0.00094   2.32599
   D188       1.38484   0.00001  -0.00294   0.00027  -0.00266   1.38218
   D189      -2.86431   0.00000  -0.00329   0.00041  -0.00288  -2.86719
   D190      -0.79666  -0.00001  -0.00350   0.00035  -0.00315  -0.79981
   D191       0.78510   0.00001   0.00183   0.00017   0.00201   0.78711
   D192      -2.39610   0.00000   0.00153  -0.00008   0.00145  -2.39464
   D193      -1.27835  -0.00002   0.00219  -0.00008   0.00211  -1.27625
   D194       1.82363  -0.00003   0.00189  -0.00033   0.00156   1.82519
   D195       2.95459   0.00003   0.00224   0.00014   0.00238   2.95697
   D196      -0.22661   0.00002   0.00194  -0.00011   0.00183  -0.22478
   D197       1.26178   0.00001  -0.00092   0.00007  -0.00085   1.26093
   D198      -1.83758   0.00002  -0.00061   0.00034  -0.00026  -1.83785
   D199      -0.00615   0.00003   0.00041   0.00043   0.00084  -0.00531
   D200      -2.96799   0.00002   0.00101  -0.00004   0.00097  -2.96702
   D201       3.09509   0.00001   0.00010   0.00017   0.00027   3.09535
   D202       0.13324   0.00001   0.00070  -0.00030   0.00040   0.13364
   D203       1.96032   0.00000   0.00027  -0.00067  -0.00043   1.95990
   D204      -2.72888   0.00000   0.00005  -0.00069  -0.00065  -2.72953
   D205       0.26918  -0.00002   0.00013  -0.00065  -0.00054   0.26865
   D206      -1.22452  -0.00003   0.00003  -0.00020  -0.00015  -1.22468
   D207      -2.28781   0.00000  -0.00092   0.00091  -0.00001  -2.28782
   D208      -0.19836   0.00000  -0.00083   0.00085   0.00001  -0.19834
   D209       1.88071  -0.00001  -0.00094   0.00078  -0.00016   1.88055
   D210       1.03168   0.00000  -0.00030   0.00044   0.00014   1.03182
   D211       3.12113  -0.00001  -0.00021   0.00038   0.00017   3.12130
   D212      -1.08299  -0.00002  -0.00033   0.00032  -0.00001  -1.08300
         Item               Value     Threshold  Converged?
 Maximum Force            0.000108     0.000450     YES
 RMS     Force            0.000018     0.000300     YES
 Maximum Displacement     0.022180     0.001800     NO 
 RMS     Displacement     0.002829     0.001200     NO 
 Predicted change in Energy=-1.352084D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.603163    3.264332   -2.275688
      2          6           0        4.060013    1.943092   -2.883225
      3          6           0        2.663305    1.610157   -2.437315
      4          6           0        2.165665    0.636276   -1.583248
      5          7           0        1.537837    2.346722   -2.839312
      6          6           0        0.424659    1.811810   -2.234291
      7          7           0        0.772952    0.773195   -1.461537
      8          6           0        5.411172    0.789499    0.708391
      9          6           0        5.910640   -0.367135    1.601212
     10          6           0        5.293205   -1.738030    1.219803
     11          6           0        3.780303   -1.702622    1.357113
     12          8           0        3.197937   -1.393133    2.429943
     13          8           0        3.091797   -1.977041    0.218147
     14          6           0        0.102708    4.817648    3.052826
     15          6           0       -0.537611    3.687855    3.888424
     16          6           0       -0.796047    2.435959    3.091557
     17          6           0       -0.353455    2.008800    1.848960
     18          7           0       -1.607750    1.389038    3.559798
     19          6           0       -1.640505    0.385865    2.621286
     20          7           0       -0.886747    0.740343    1.571653
     21          6           0       -4.376192    4.137087   -0.956809
     22          6           0       -4.794720    2.933032   -1.828646
     23          6           0       -3.847068    1.775970   -1.671256
     24          6           0       -2.780426    1.590406   -0.808934
     25          7           0       -3.898044    0.598572   -2.437441
     26          6           0       -2.886246   -0.240153   -2.032410
     27          7           0       -2.196193    0.340922   -1.045423
     28          1           0        5.627186    3.448465   -2.621396
     29          1           0        4.615223    3.211470   -1.181387
     30          1           0        3.991728    4.128102   -2.569413
     31          1           0        4.714882    1.115533   -2.590215
     32          1           0        4.103133    2.000567   -3.980967
     33          1           0        2.706678   -0.139553   -1.065106
     34          1           0        1.546651    3.135744   -3.472843
     35          1           0       -0.575177    2.186595   -2.378121
     36          1           0        4.328367    0.932645    0.815910
     37          1           0        5.630463    0.590260   -0.350062
     38          1           0        5.903925    1.731167    0.983783
     39          1           0        7.004104   -0.445031    1.528779
     40          1           0        5.667313   -0.153581    2.649508
     41          1           0        5.555090   -2.014990    0.193296
     42          1           0        5.683669   -2.509520    1.896906
     43          1           0        1.073709    4.508255    2.647016
     44          1           0        0.270271    5.701454    3.678220
     45          1           0       -0.544847    5.109997    2.216878
     46          1           0        0.120370    3.452106    4.738179
     47          1           0       -1.483768    4.048207    4.319469
     48          1           0        0.313330    2.502535    1.161552
     49          1           0       -2.083542    1.368983    4.453159
     50          1           0       -2.193391   -0.539159    2.699088
     51          1           0       -4.372899    3.873146    0.107622
     52          1           0       -3.375858    4.495718   -1.228569
     53          1           0       -5.079615    4.965853   -1.092576
     54          1           0       -4.836167    3.242448   -2.883692
     55          1           0       -5.814145    2.622752   -1.554996
     56          1           0       -2.410371    2.248997   -0.043302
     57          1           0       -4.567980    0.399832   -3.169972
     58          1           0       -2.670989   -1.213639   -2.440014
     59          8           0        0.791649   -1.398476    0.759377
     60          1           0        0.946106   -1.133638    1.691584
     61          1           0        2.004722   -1.774480    0.378952
     62          6           0       -3.265840   -3.212598    1.086797
     63          8           0       -2.787289   -2.274499    1.779262
     64          7           0       -2.464491   -4.075326    0.374019
     65          6           0       -1.006051   -3.998906    0.398269
     66          6           0       -0.405457   -3.327366   -0.843579
     67          8           0       -0.900686   -2.245327   -1.310846
     68          7           0        0.689717   -3.916914   -1.370981
     69          1           0       -0.710462   -3.364418    1.241394
     70          1           0       -0.584349   -5.000598    0.547671
     71          1           0       -2.902682   -4.801391   -0.179553
     72          1           0        1.048373   -4.752536   -0.920318
     73          6           0        1.525490   -3.310413   -2.422754
     74          1           0        1.700190   -4.032492   -3.227880
     75          1           0        0.999898   -2.440827   -2.821569
     76          1           0        2.480328   -2.989202   -1.991664
     77          6           0       -4.761970   -3.471003    1.009807
     78          1           0       -5.124419   -3.770796    1.999986
     79          1           0       -5.273892   -2.540668    0.742842
     80          1           0       -5.031575   -4.249236    0.287819
     81         29           0       -0.555525   -0.378638   -0.141939
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0940475      0.0735252      0.0624255
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5141.0983429586 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33901 LenP2D=  122888.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000175    0.000258   -0.000252 Ang=   0.05 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47929166     A.U. after   15 cycles
            NFock= 15  Conv=0.35D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33901 LenP2D=  122888.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000011543   -0.000004599    0.000001094
      3        6           0.000017631   -0.000012330   -0.000029023
      4        6           0.000014470    0.000010921    0.000014899
      5        7          -0.000027811   -0.000011606    0.000019097
      6        6           0.000007529    0.000033860   -0.000005994
      7        7          -0.000098899    0.000137101   -0.000095672
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000005023   -0.000009874   -0.000011537
     10        6           0.000021393    0.000001056    0.000007497
     11        6          -0.000025697    0.000028404   -0.000061775
     12        8           0.000017781   -0.000012920    0.000035346
     13        8          -0.000056382    0.000001129   -0.000000753
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000004531   -0.000006434   -0.000002018
     16        6          -0.000008744    0.000028615    0.000018940
     17        6           0.000007411    0.000002946    0.000000328
     18        7           0.000012666   -0.000015150    0.000003516
     19        6          -0.000012680    0.000021507   -0.000047321
     20        7          -0.000022767    0.000006644   -0.000058786
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000003341   -0.000003878   -0.000011861
     23        6          -0.000007153    0.000000639   -0.000015889
     24        6           0.000000554    0.000006731    0.000042925
     25        7          -0.000004013   -0.000024795   -0.000017106
     26        6           0.000025438    0.000011697    0.000087961
     27        7          -0.000009607    0.000080504   -0.000113498
     28        1          -0.000005647   -0.000004166   -0.000000082
     29        1          -0.000002632   -0.000001752    0.000000494
     30        1          -0.000003183   -0.000002620    0.000000641
     31        1           0.000000773    0.000002610   -0.000000973
     32        1          -0.000002309    0.000002721    0.000000730
     33        1           0.000000213   -0.000001223   -0.000001780
     34        1          -0.000000703   -0.000003541    0.000004562
     35        1           0.000002875    0.000002408   -0.000004685
     36        1           0.000000908    0.000000004   -0.000002067
     37        1           0.000000636   -0.000003040   -0.000001488
     38        1          -0.000002635    0.000002103    0.000002152
     39        1           0.000000365    0.000003471   -0.000001592
     40        1           0.000000022   -0.000000018    0.000003325
     41        1          -0.000001923    0.000001554    0.000000285
     42        1          -0.000003795   -0.000006431    0.000006886
     43        1           0.000002743    0.000001852   -0.000001672
     44        1           0.000001525   -0.000002413   -0.000001506
     45        1          -0.000001240   -0.000004812   -0.000003007
     46        1          -0.000002664   -0.000002037   -0.000000756
     47        1          -0.000002697    0.000008462    0.000003522
     48        1           0.000000516    0.000003740    0.000000836
     49        1           0.000007607   -0.000010396   -0.000002987
     50        1          -0.000010683    0.000003612    0.000013138
     51        1           0.000001936    0.000000400    0.000003238
     52        1           0.000001285    0.000000466    0.000001090
     53        1           0.000001245    0.000000016    0.000002008
     54        1           0.000004695    0.000003282    0.000003578
     55        1          -0.000001996   -0.000001094    0.000007284
     56        1           0.000008624    0.000001283   -0.000004534
     57        1          -0.000000391    0.000002574    0.000000342
     58        1          -0.000000425   -0.000005613   -0.000010475
     59        8           0.000167602   -0.000017903   -0.000000496
     60        1          -0.000116766    0.000038546   -0.000005193
     61        1           0.000027824   -0.000029917    0.000062876
     62        6          -0.000009736   -0.000146949    0.000105799
     63        8           0.000002408    0.000182698   -0.000093597
     64        7          -0.000173919    0.000070254   -0.000079869
     65        6           0.000195238    0.000013197   -0.000007015
     66        6          -0.000039307   -0.000080724   -0.000050018
     67        8           0.000032996    0.000056595    0.000011814
     68        7          -0.000007500   -0.000004921    0.000069984
     69        1          -0.000036291    0.000016534    0.000003050
     70        1          -0.000020031    0.000006531   -0.000007821
     71        1           0.000014468    0.000016054    0.000037323
     72        1           0.000015217    0.000011303   -0.000027317
     73        6          -0.000041169    0.000001391   -0.000037995
     74        1           0.000009924    0.000001153    0.000006947
     75        1           0.000008765    0.000003185   -0.000005555
     76        1           0.000014149   -0.000006219    0.000018504
     77        6           0.000023562    0.000014546   -0.000017360
     78        1          -0.000000304   -0.000005836    0.000003816
     79        1           0.000003751   -0.000004158   -0.000003590
     80        1          -0.000001982   -0.000002523    0.000002764
     81       29           0.000086495   -0.000412402    0.000231941
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000412402 RMS     0.000048013

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000112650 RMS     0.000016261
 Search for a local minimum.
 Step number  40 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   33   34   35   36   37
                                                     38   39   40
 DE= -1.93D-06 DEPred=-1.35D-06 R= 1.43D+00
 TightC=F SS=  1.41D+00  RLast= 4.07D-02 DXNew= 3.4241D+00 1.2212D-01
 Trust test= 1.43D+00 RLast= 4.07D-02 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00028   0.00098   0.00152   0.00222   0.00230
     Eigenvalues ---    0.00230   0.00231   0.00235   0.00305   0.00359
     Eigenvalues ---    0.00433   0.00566   0.00622   0.00700   0.00845
     Eigenvalues ---    0.00896   0.01034   0.01190   0.01250   0.01292
     Eigenvalues ---    0.01416   0.01435   0.01465   0.01506   0.01607
     Eigenvalues ---    0.01786   0.01829   0.01846   0.01861   0.01874
     Eigenvalues ---    0.01963   0.01999   0.02046   0.02086   0.02229
     Eigenvalues ---    0.02259   0.02284   0.02308   0.02397   0.02455
     Eigenvalues ---    0.02657   0.02745   0.02883   0.02960   0.03481
     Eigenvalues ---    0.03508   0.03592   0.03923   0.03952   0.04054
     Eigenvalues ---    0.04170   0.04369   0.04540   0.04582   0.04781
     Eigenvalues ---    0.05142   0.05263   0.05380   0.05381   0.05382
     Eigenvalues ---    0.05390   0.05393   0.05420   0.05474   0.05511
     Eigenvalues ---    0.05523   0.05530   0.05533   0.05645   0.05902
     Eigenvalues ---    0.06359   0.06848   0.07107   0.07452   0.07473
     Eigenvalues ---    0.07636   0.07674   0.08065   0.08299   0.08440
     Eigenvalues ---    0.08860   0.09075   0.09243   0.09454   0.09528
     Eigenvalues ---    0.10307   0.10643   0.11788   0.11931   0.12244
     Eigenvalues ---    0.12531   0.12758   0.12874   0.12935   0.13016
     Eigenvalues ---    0.13169   0.13571   0.13703   0.14592   0.15837
     Eigenvalues ---    0.15895   0.15951   0.15968   0.15982   0.15992
     Eigenvalues ---    0.15996   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16004   0.16004   0.16005   0.16010
     Eigenvalues ---    0.16011   0.16021   0.16027   0.16035   0.16050
     Eigenvalues ---    0.16134   0.16180   0.16276   0.16415   0.16865
     Eigenvalues ---    0.17144   0.18082   0.18688   0.19776   0.21148
     Eigenvalues ---    0.21406   0.21716   0.22148   0.22337   0.22672
     Eigenvalues ---    0.22804   0.22850   0.23047   0.23500   0.23699
     Eigenvalues ---    0.23902   0.24232   0.24552   0.24844   0.25069
     Eigenvalues ---    0.25440   0.25898   0.26219   0.26981   0.27446
     Eigenvalues ---    0.27833   0.28075   0.28143   0.28219   0.29628
     Eigenvalues ---    0.30040   0.30410   0.31062   0.31475   0.31642
     Eigenvalues ---    0.31759   0.33606   0.33658   0.33659   0.33666
     Eigenvalues ---    0.33673   0.33815   0.33838   0.33865   0.33897
     Eigenvalues ---    0.33914   0.33969   0.33982   0.33998   0.34031
     Eigenvalues ---    0.34050   0.34055   0.34093   0.34100   0.34111
     Eigenvalues ---    0.34166   0.34167   0.34181   0.34185   0.34201
     Eigenvalues ---    0.34227   0.34233   0.34250   0.34305   0.34586
     Eigenvalues ---    0.34667   0.35388   0.36077   0.36291   0.36330
     Eigenvalues ---    0.36362   0.36393   0.36470   0.37899   0.39198
     Eigenvalues ---    0.39442   0.40267   0.42367   0.42520   0.42786
     Eigenvalues ---    0.45169   0.45201   0.45380   0.45529   0.45587
     Eigenvalues ---    0.45592   0.45667   0.45750   0.47749   0.48579
     Eigenvalues ---    0.49198   0.49463   0.51285   0.53423   0.54821
     Eigenvalues ---    0.54924   0.55039   0.55518   0.72232   0.77804
     Eigenvalues ---    0.793811000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    40   39   38   37   36
 RFO step:  Lambda=-3.54315308D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.50523   -0.12883   -0.55343    0.00632    0.17071
 Iteration  1 RMS(Cart)=  0.00297960 RMS(Int)=  0.00005024
 Iteration  2 RMS(Cart)=  0.00004179 RMS(Int)=  0.00000574
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000574
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599  -0.00002   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250  -0.00001   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00000   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00000   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184  -0.00001   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00000   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00000   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00000   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00000   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00000   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00000   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00000   0.00000   0.00000   0.00000  -0.89220
    R1        2.93352   0.00000  -0.00005   0.00000  -0.00005   2.93347
    R2        2.07185   0.00001  -0.00002   0.00001   0.00000   2.07185
    R3        2.07047   0.00000   0.00002   0.00000   0.00002   2.07048
    R4        2.07545   0.00000   0.00002   0.00000   0.00002   2.07547
    R5        2.84118   0.00000  -0.00002   0.00001  -0.00001   2.84117
    R6        2.06971   0.00000  -0.00001   0.00001   0.00000   2.06971
    R7        2.07887   0.00000   0.00001  -0.00001   0.00000   2.07887
    R8        2.62224   0.00001  -0.00003   0.00001  -0.00001   2.62223
    R9        2.65290  -0.00001   0.00002  -0.00002   0.00000   2.65290
   R10        2.65452  -0.00001  -0.00003  -0.00001  -0.00003   2.65448
   R11        2.03799   0.00000   0.00000   0.00001   0.00002   2.03801
   R12        2.59887   0.00001   0.00001   0.00002   0.00003   2.59890
   R13        1.91226   0.00000   0.00000   0.00000   0.00000   1.91226
   R14        2.53335  -0.00002   0.00002  -0.00002   0.00001   2.53335
   R15        2.03602   0.00000  -0.00002   0.00000  -0.00002   2.03600
   R16        4.15435   0.00003   0.00058   0.00010   0.00068   4.15503
   R17        2.91802  -0.00001  -0.00001  -0.00001  -0.00003   2.91799
   R18        2.07399   0.00000   0.00001   0.00000   0.00001   2.07399
   R19        2.07707   0.00000   0.00001   0.00000   0.00001   2.07709
   R20        2.07473   0.00000  -0.00002   0.00001  -0.00001   2.07472
   R21        2.93124   0.00000   0.00001   0.00005   0.00006   2.93130
   R22        2.07610   0.00000   0.00000   0.00000   0.00001   2.07611
   R23        2.07331   0.00000   0.00001   0.00001   0.00002   2.07333
   R24        2.87150  -0.00002  -0.00003  -0.00001  -0.00004   2.87146
   R25        2.06924   0.00000   0.00000   0.00000   0.00000   2.06924
   R26        2.07537   0.00000   0.00001  -0.00002  -0.00001   2.07536
   R27        2.37978   0.00004   0.00006   0.00002   0.00007   2.37985
   R28        2.56794  -0.00003  -0.00001  -0.00004  -0.00006   2.56788
   R29        2.11161   0.00005   0.00031   0.00021   0.00052   2.11213
   R30        2.91818   0.00000  -0.00004  -0.00006  -0.00009   2.91809
   R31        2.07289   0.00000   0.00001   0.00000   0.00000   2.07289
   R32        2.07036   0.00000   0.00002  -0.00001   0.00001   2.07036
   R33        2.07320   0.00000  -0.00001   0.00001   0.00001   2.07321
   R34        2.84655   0.00001  -0.00002  -0.00004  -0.00006   2.84649
   R35        2.07921   0.00000   0.00000   0.00001   0.00001   2.07922
   R36        2.07944   0.00000  -0.00001   0.00001   0.00000   2.07944
   R37        2.62012   0.00000  -0.00002   0.00001  -0.00001   2.62010
   R38        2.65515  -0.00001   0.00007  -0.00001   0.00006   2.65521
   R39        2.65255  -0.00001  -0.00003  -0.00002  -0.00005   2.65250
   R40        2.03609   0.00000   0.00000   0.00000   0.00000   2.03609
   R41        2.59673   0.00001  -0.00003   0.00001  -0.00002   2.59671
   R42        1.91308   0.00000   0.00000   0.00000   0.00000   1.91308
   R43        2.53219  -0.00002  -0.00002  -0.00001  -0.00003   2.53216
   R44        2.04178   0.00000   0.00004  -0.00001   0.00003   2.04181
   R45        3.91781  -0.00008  -0.00035  -0.00048  -0.00083   3.91698
   R46        2.91840   0.00000   0.00004   0.00003   0.00007   2.91846
   R47        2.07241   0.00000  -0.00001   0.00000   0.00000   2.07240
   R48        2.07280   0.00000   0.00001   0.00000   0.00000   2.07280
   R49        2.07017   0.00000  -0.00002   0.00000  -0.00001   2.07016
   R50        2.84189   0.00000   0.00000   0.00002   0.00003   2.84192
   R51        2.07920   0.00000   0.00001  -0.00001   0.00000   2.07919
   R52        2.07903   0.00000  -0.00001   0.00000  -0.00001   2.07902
   R53        2.61559   0.00000  -0.00004   0.00000  -0.00004   2.61555
   R54        2.65633  -0.00001   0.00001   0.00000   0.00001   2.65634
   R55        2.64458   0.00001   0.00006   0.00000   0.00007   2.64465
   R56        2.03255  -0.00001   0.00000  -0.00002  -0.00002   2.03254
   R57        2.59880   0.00001   0.00004   0.00002   0.00006   2.59886
   R58        1.91312   0.00000   0.00000   0.00000   0.00000   1.91312
   R59        2.52684  -0.00003  -0.00006  -0.00002  -0.00009   2.52676
   R60        2.03543   0.00000   0.00001   0.00000   0.00001   2.03544
   R61        3.79164  -0.00001   0.00003  -0.00004  -0.00001   3.79163
   R62        1.85444   0.00002   0.00007  -0.00002   0.00005   1.85449
   R63        2.50533  -0.00001  -0.00031  -0.00034  -0.00065   2.50468
   R64        3.61887  -0.00001   0.00007  -0.00001   0.00007   3.61894
   R65        2.38177  -0.00008  -0.00002  -0.00005  -0.00007   2.38169
   R66        2.60104   0.00010   0.00003   0.00007   0.00009   2.60114
   R67        2.87282   0.00002  -0.00003   0.00006   0.00002   2.87285
   R68        6.61838   0.00002   0.00096  -0.00175  -0.00078   6.61760
   R69        2.76021  -0.00011   0.00003  -0.00017  -0.00015   2.76006
   R70        1.91378   0.00000   0.00001   0.00000   0.00001   1.91379
   R71        2.89928   0.00002  -0.00021   0.00013  -0.00009   2.89919
   R72        2.07079   0.00001   0.00011  -0.00001   0.00010   2.07089
   R73        2.07314   0.00001   0.00001   0.00002   0.00003   2.07317
   R74        2.41589  -0.00004  -0.00007  -0.00006  -0.00013   2.41577
   R75        2.55297  -0.00001   0.00002  -0.00001   0.00001   2.55298
   R76        4.21286   0.00004  -0.00048   0.00076   0.00029   4.21315
   R77        1.91786   0.00000  -0.00001  -0.00001  -0.00001   1.91784
   R78        2.78540   0.00002   0.00005   0.00002   0.00006   2.78546
   R79        2.07022  -0.00001  -0.00003   0.00000  -0.00003   2.07019
   R80        2.06273   0.00000   0.00000   0.00001   0.00001   2.06274
   R81        2.07072  -0.00001   0.00002  -0.00001   0.00000   2.07073
   R82        2.07156   0.00000   0.00002  -0.00001   0.00001   2.07156
   R83        2.06911   0.00001   0.00000   0.00002   0.00002   2.06913
   R84        2.06975   0.00000  -0.00001  -0.00001  -0.00001   2.06973
    A1        1.92446   0.00000   0.00006   0.00001   0.00006   1.92452
    A2        1.93229   0.00000   0.00001  -0.00001   0.00000   1.93230
    A3        1.94973   0.00000   0.00002   0.00001   0.00003   1.94976
    A4        1.88889   0.00000  -0.00002  -0.00001  -0.00003   1.88886
    A5        1.87923   0.00000  -0.00003  -0.00001  -0.00004   1.87919
    A6        1.88724   0.00000  -0.00005   0.00001  -0.00004   1.88720
    A7        1.97952  -0.00001  -0.00009  -0.00001  -0.00011   1.97941
    A8        1.90625   0.00000   0.00000   0.00000   0.00001   1.90625
    A9        1.90959   0.00000   0.00006  -0.00001   0.00006   1.90964
   A10        1.88472   0.00000  -0.00001   0.00001   0.00000   1.88472
   A11        1.92190   0.00001   0.00004   0.00002   0.00006   1.92196
   A12        1.85772   0.00000   0.00000   0.00000  -0.00001   1.85771
   A13        2.30651  -0.00001   0.00001  -0.00003  -0.00002   2.30649
   A14        2.14557   0.00001  -0.00002   0.00004   0.00001   2.14559
   A15        1.83068   0.00000   0.00000  -0.00001   0.00000   1.83067
   A16        1.91823   0.00000   0.00002   0.00001   0.00002   1.91825
   A17        2.24042   0.00000   0.00002   0.00000   0.00002   2.24044
   A18        2.12452   0.00000  -0.00004  -0.00001  -0.00004   2.12448
   A19        1.89533   0.00000  -0.00002   0.00001  -0.00001   1.89532
   A20        2.19123   0.00000   0.00000   0.00000   0.00000   2.19123
   A21        2.19660   0.00000   0.00002  -0.00001   0.00001   2.19662
   A22        1.92264   0.00000   0.00001  -0.00001   0.00000   1.92264
   A23        2.16171   0.00000  -0.00003  -0.00001  -0.00004   2.16167
   A24        2.19882   0.00000   0.00002   0.00002   0.00004   2.19886
   A25        1.85788   0.00000  -0.00001   0.00000  -0.00001   1.85787
   A26        2.21439  -0.00001   0.00077   0.00009   0.00087   2.21526
   A27        2.20797   0.00001  -0.00088  -0.00012  -0.00101   2.20696
   A28        1.93926   0.00000   0.00000   0.00002   0.00002   1.93928
   A29        1.93530   0.00001   0.00003   0.00000   0.00004   1.93533
   A30        1.93077  -0.00001  -0.00005  -0.00001  -0.00006   1.93071
   A31        1.89106   0.00000   0.00000  -0.00004  -0.00004   1.89103
   A32        1.88216   0.00000   0.00003   0.00001   0.00004   1.88220
   A33        1.88334   0.00000  -0.00001   0.00001   0.00000   1.88334
   A34        1.97260   0.00000   0.00015   0.00007   0.00022   1.97282
   A35        1.91445   0.00000  -0.00003  -0.00002  -0.00005   1.91439
   A36        1.91231   0.00000  -0.00003   0.00002  -0.00001   1.91230
   A37        1.89368   0.00000  -0.00007  -0.00003  -0.00010   1.89358
   A38        1.89514   0.00000  -0.00004  -0.00001  -0.00006   1.89508
   A39        1.87290   0.00000   0.00001  -0.00002  -0.00001   1.87290
   A40        1.93211   0.00000   0.00014   0.00000   0.00014   1.93224
   A41        1.93783  -0.00001   0.00003  -0.00007  -0.00003   1.93780
   A42        1.90469   0.00000  -0.00011  -0.00006  -0.00017   1.90452
   A43        1.90575   0.00000   0.00000   0.00004   0.00005   1.90580
   A44        1.89088   0.00000  -0.00006   0.00001  -0.00005   1.89082
   A45        1.89153   0.00000  -0.00001   0.00008   0.00007   1.89160
   A46        2.14496   0.00000  -0.00007  -0.00001  -0.00008   2.14488
   A47        2.00867   0.00001   0.00008   0.00003   0.00010   2.00877
   A48        2.12864  -0.00001   0.00000  -0.00002  -0.00002   2.12861
   A49        1.91313   0.00000   0.00001  -0.00004  -0.00004   1.91309
   A50        1.94000   0.00000  -0.00001  -0.00001  -0.00002   1.93998
   A51        1.92275   0.00000   0.00002  -0.00001   0.00002   1.92277
   A52        1.94177   0.00001   0.00006   0.00002   0.00007   1.94184
   A53        1.87898   0.00000  -0.00004   0.00005   0.00002   1.87899
   A54        1.89205   0.00000   0.00000  -0.00001  -0.00001   1.89204
   A55        1.88627   0.00000  -0.00003  -0.00005  -0.00008   1.88619
   A56        1.97461   0.00000  -0.00005  -0.00006  -0.00010   1.97452
   A57        1.90360   0.00000   0.00000   0.00008   0.00007   1.90368
   A58        1.90594   0.00000   0.00004   0.00000   0.00003   1.90597
   A59        1.91038   0.00000   0.00000   0.00002   0.00002   1.91039
   A60        1.90908   0.00000  -0.00001  -0.00001  -0.00003   1.90905
   A61        1.85650   0.00000   0.00003  -0.00003   0.00001   1.85651
   A62        2.31228  -0.00001   0.00010  -0.00006   0.00004   2.31232
   A63        2.14370   0.00001  -0.00009   0.00002  -0.00008   2.14362
   A64        1.82712   0.00000   0.00000   0.00005   0.00004   1.82716
   A65        1.91153   0.00000  -0.00003  -0.00002  -0.00006   1.91148
   A66        2.24996   0.00000   0.00003   0.00000   0.00003   2.24999
   A67        2.12137   0.00000   0.00000   0.00002   0.00002   2.12139
   A68        1.90723   0.00000   0.00000  -0.00005  -0.00005   1.90719
   A69        2.18996   0.00000  -0.00004   0.00003  -0.00001   2.18995
   A70        2.18589   0.00001   0.00004   0.00002   0.00006   2.18595
   A71        1.90547   0.00000  -0.00004   0.00003   0.00000   1.90547
   A72        2.19942  -0.00001   0.00003  -0.00005  -0.00002   2.19940
   A73        2.17820   0.00001   0.00001   0.00002   0.00003   2.17822
   A74        1.87342   0.00001   0.00007   0.00000   0.00007   1.87348
   A75        2.20227   0.00002   0.00061   0.00002   0.00063   2.20290
   A76        2.20748  -0.00003  -0.00068  -0.00002  -0.00069   2.20679
   A77        1.94025   0.00000  -0.00001   0.00000  -0.00001   1.94024
   A78        1.94142   0.00000  -0.00004   0.00001  -0.00003   1.94140
   A79        1.92394   0.00000  -0.00002   0.00000  -0.00002   1.92392
   A80        1.89276   0.00000   0.00001   0.00001   0.00002   1.89278
   A81        1.87999   0.00000   0.00006  -0.00002   0.00005   1.88004
   A82        1.88340   0.00000  -0.00001   0.00000  -0.00001   1.88339
   A83        1.94981   0.00000  -0.00005   0.00004  -0.00002   1.94979
   A84        1.90953   0.00000  -0.00005   0.00002  -0.00002   1.90950
   A85        1.90771  -0.00001   0.00005  -0.00006   0.00000   1.90771
   A86        1.91820   0.00000  -0.00001   0.00003   0.00003   1.91823
   A87        1.91864   0.00000   0.00002  -0.00003  -0.00001   1.91863
   A88        1.85763   0.00000   0.00004  -0.00001   0.00002   1.85766
   A89        2.28361   0.00000  -0.00008  -0.00003  -0.00011   2.28350
   A90        2.17069   0.00000   0.00006   0.00006   0.00012   2.17080
   A91        1.82889   0.00000   0.00002  -0.00003  -0.00001   1.82888
   A92        1.91361   0.00000  -0.00002   0.00003   0.00001   1.91362
   A93        2.24789  -0.00001   0.00000  -0.00007  -0.00007   2.24782
   A94        2.12158   0.00000   0.00002   0.00005   0.00006   2.12164
   A95        1.90036   0.00000  -0.00002   0.00001  -0.00001   1.90035
   A96        2.19300   0.00000   0.00002   0.00000   0.00002   2.19302
   A97        2.18983   0.00000   0.00000  -0.00001  -0.00002   2.18981
   A98        1.90927   0.00001   0.00000   0.00000   0.00001   1.90927
   A99        2.19789  -0.00001  -0.00007  -0.00001  -0.00008   2.19781
   A100       2.17603   0.00000   0.00006   0.00001   0.00007   2.17610
   A101       1.87265   0.00000   0.00001  -0.00001   0.00000   1.87264
   A102       2.19625  -0.00005  -0.00044   0.00002  -0.00042   2.19583
   A103       2.21244   0.00005   0.00060   0.00002   0.00061   2.21305
   A104       1.77737  -0.00009  -0.00042   0.00006  -0.00036   1.77701
   A105       1.99775   0.00010  -0.00006   0.00025   0.00019   1.99793
   A106       2.29117  -0.00001  -0.00072  -0.00008  -0.00080   2.29037
   A107       2.12938   0.00001   0.00002   0.00010   0.00011   2.12949
   A108       2.12705   0.00001  -0.00010  -0.00001  -0.00011   2.12694
   A109       2.02662  -0.00002   0.00008  -0.00009  -0.00001   2.02662
   A110       1.92141   0.00001  -0.00013   0.00033   0.00021   1.92161
   A111       2.14115   0.00001   0.00006   0.00008   0.00013   2.14128
   A112       2.07205  -0.00002  -0.00005  -0.00009  -0.00014   2.07191
   A113       2.06987   0.00001   0.00002   0.00001   0.00003   2.06991
   A114       1.98268   0.00001   0.00010   0.00009   0.00019   1.98287
   A115       1.88852   0.00002   0.00014   0.00006   0.00020   1.88872
   A116       1.91591   0.00001   0.00014  -0.00001   0.00012   1.91603
   A117       1.83770  -0.00003  -0.00033  -0.00004  -0.00037   1.83733
   A118       1.93843   0.00000   0.00023  -0.00006   0.00018   1.93861
   A119       1.89675  -0.00001  -0.00032  -0.00004  -0.00036   1.89639
   A120       2.11141  -0.00001  -0.00029   0.00015  -0.00012   2.11130
   A121       2.02898  -0.00002   0.00016  -0.00013   0.00002   2.02901
   A122       2.14205   0.00004   0.00013  -0.00004   0.00008   2.14213
   A123       2.04550   0.00004   0.00038  -0.00004   0.00033   2.04583
   A124       2.06285   0.00000  -0.00004   0.00004   0.00000   2.06285
   A125       2.16357   0.00001  -0.00006   0.00000  -0.00006   2.16351
   A126       2.04347  -0.00001   0.00012  -0.00002   0.00010   2.04357
   A127       1.92158  -0.00001   0.00006  -0.00002   0.00004   1.92161
   A128       1.89177   0.00000  -0.00006   0.00000  -0.00006   1.89171
   A129       1.91132  -0.00002  -0.00010  -0.00004  -0.00014   1.91119
   A130       1.91066   0.00000   0.00002   0.00000   0.00002   1.91068
   A131       1.92131   0.00002   0.00014   0.00006   0.00019   1.92151
   A132       1.90688   0.00001  -0.00006   0.00001  -0.00005   1.90682
   A133       1.90301   0.00000  -0.00009   0.00002  -0.00007   1.90294
   A134       1.90504   0.00000   0.00005  -0.00001   0.00003   1.90507
   A135       1.97840   0.00000   0.00013  -0.00003   0.00010   1.97851
   A136       1.87341   0.00000  -0.00008   0.00001  -0.00007   1.87334
   A137       1.89623   0.00000  -0.00010   0.00005  -0.00005   1.89618
   A138       1.90490   0.00000   0.00008  -0.00003   0.00005   1.90495
   A139       1.88587   0.00001   0.00079   0.00086   0.00166   1.88754
   A140       1.60675   0.00001  -0.00023   0.00009  -0.00012   1.60663
   A141       1.70765   0.00002   0.00020  -0.00013   0.00004   1.70769
   A142       3.07787  -0.00005  -0.00088  -0.00069  -0.00158   3.07629
   A143       1.79009  -0.00002  -0.00091  -0.00107  -0.00201   1.78808
   A144       1.61880   0.00003   0.00006   0.00009   0.00014   1.61894
   A145       1.58160  -0.00002   0.00023  -0.00004   0.00020   1.58180
   A146       1.30463   0.00003   0.00029   0.00027   0.00058   1.30521
   A147       1.49079  -0.00004   0.00009   0.00010   0.00022   1.49101
   A148       1.50834  -0.00004   0.00019  -0.00009   0.00009   1.50843
   A149       1.47246   0.00001  -0.00020  -0.00019  -0.00042   1.47204
   A150       1.48045   0.00001  -0.00050   0.00004  -0.00045   1.48000
   A151       1.30332  -0.00002  -0.00017  -0.00006  -0.00023   1.30309
   A152       3.09372   0.00001   0.00024   0.00052   0.00077   3.09448
   A153       3.67596  -0.00001  -0.00012  -0.00022  -0.00035   3.67562
   A154       3.31440   0.00003  -0.00003  -0.00004  -0.00008   3.31432
   A155       3.32918  -0.00002   0.00002   0.00016   0.00017   3.32934
   A156       3.13533   0.00000  -0.00015  -0.00007  -0.00023   3.13510
   A157       3.26025   0.00003   0.00046   0.00022   0.00069   3.26094
    D1        3.12609   0.00000   0.00000  -0.00001  -0.00001   3.12608
    D2        1.02317   0.00000   0.00007  -0.00001   0.00006   1.02322
    D3       -1.00391   0.00000   0.00004   0.00000   0.00003  -1.00388
    D4        1.03629   0.00000  -0.00003   0.00001  -0.00002   1.03627
    D5       -1.06664   0.00000   0.00004   0.00000   0.00005  -1.06659
    D6       -3.09371   0.00000   0.00001   0.00001   0.00002  -3.09369
    D7       -1.06812   0.00000   0.00002  -0.00001   0.00001  -1.06811
    D8        3.11214   0.00000   0.00009  -0.00001   0.00007   3.11222
    D9        1.08506   0.00000   0.00005   0.00000   0.00005   1.08511
   D10       -1.89268   0.00000  -0.00012   0.00014   0.00002  -1.89267
   D11        1.21254   0.00000  -0.00036   0.00003  -0.00033   1.21222
   D12        0.22238   0.00000  -0.00018   0.00014  -0.00005   0.22233
   D13       -2.95558   0.00000  -0.00042   0.00003  -0.00039  -2.95597
   D14        2.24409   0.00000  -0.00017   0.00014  -0.00002   2.24406
   D15       -0.93387   0.00000  -0.00041   0.00004  -0.00036  -0.93424
   D16        3.10754  -0.00001  -0.00025  -0.00020  -0.00046   3.10709
   D17       -0.04074   0.00000  -0.00027   0.00003  -0.00024  -0.04098
   D18       -0.00247   0.00000  -0.00004  -0.00012  -0.00016  -0.00263
   D19        3.13244   0.00001  -0.00006   0.00012   0.00006   3.13250
   D20       -3.11400   0.00000   0.00023   0.00002   0.00025  -3.11375
   D21        0.03322   0.00000   0.00029   0.00010   0.00039   0.03361
   D22       -0.00030  -0.00001   0.00004  -0.00006  -0.00001  -0.00031
   D23       -3.13627   0.00000   0.00011   0.00002   0.00013  -3.13614
   D24        0.00436   0.00001   0.00002   0.00025   0.00028   0.00464
   D25       -3.05878   0.00001   0.00170   0.00060   0.00231  -3.05647
   D26       -3.13106   0.00000   0.00004   0.00004   0.00008  -3.13099
   D27        0.08898   0.00000   0.00172   0.00039   0.00211   0.09108
   D28        0.00310   0.00001  -0.00003   0.00023   0.00019   0.00329
   D29       -3.13416   0.00000   0.00005   0.00008   0.00013  -3.13403
   D30        3.13905   0.00001  -0.00010   0.00014   0.00005   3.13910
   D31        0.00179   0.00000  -0.00001   0.00000  -0.00001   0.00178
   D32       -0.00453  -0.00001   0.00001  -0.00029  -0.00028  -0.00481
   D33        3.05899  -0.00002  -0.00157  -0.00063  -0.00219   3.05680
   D34        3.13262   0.00000  -0.00008  -0.00014  -0.00022   3.13240
   D35       -0.08705  -0.00001  -0.00165  -0.00048  -0.00213  -0.08918
   D36        1.69824  -0.00002  -0.00117  -0.00141  -0.00259   1.69565
   D37       -2.95189   0.00002  -0.00114  -0.00124  -0.00238  -2.95427
   D38        0.07105  -0.00001  -0.00160  -0.00146  -0.00307   0.06798
   D39       -2.14561   0.00001   0.00925   0.01325   0.02249  -2.12312
   D40       -1.43709  -0.00002  -0.00102  -0.00134  -0.00236  -1.43945
   D41       -1.34971  -0.00002   0.00078  -0.00100  -0.00023  -1.34994
   D42        0.28335   0.00002   0.00080  -0.00083  -0.00003   0.28333
   D43       -2.97690  -0.00001   0.00034  -0.00105  -0.00072  -2.97761
   D44        1.08963   0.00002   0.01120   0.01366   0.02485   1.11447
   D45        1.79815  -0.00001   0.00092  -0.00094  -0.00001   1.79814
   D46        1.09376   0.00000  -0.00028  -0.00001  -0.00029   1.09347
   D47       -3.07385   0.00000  -0.00029  -0.00002  -0.00031  -3.07415
   D48       -1.02215   0.00000  -0.00030  -0.00005  -0.00036  -1.02251
   D49       -1.01049   0.00000  -0.00030   0.00002  -0.00028  -1.01077
   D50        1.10509   0.00000  -0.00030   0.00000  -0.00030   1.10479
   D51       -3.12640   0.00000  -0.00032  -0.00003  -0.00035  -3.12675
   D52       -3.09940   0.00000  -0.00027   0.00001  -0.00027  -3.09967
   D53       -0.98383   0.00000  -0.00028  -0.00001  -0.00029  -0.98411
   D54        1.06787   0.00000  -0.00030  -0.00004  -0.00033   1.06754
   D55       -1.05385   0.00000  -0.00027  -0.00001  -0.00028  -1.05413
   D56        1.06588   0.00000  -0.00015   0.00000  -0.00015   1.06573
   D57       -3.13342   0.00000  -0.00021   0.00002  -0.00019  -3.13361
   D58        3.10205   0.00000  -0.00028  -0.00001  -0.00029   3.10177
   D59       -1.06140   0.00000  -0.00016   0.00000  -0.00016  -1.06156
   D60        1.02248   0.00000  -0.00022   0.00003  -0.00019   1.02228
   D61        1.07175   0.00000  -0.00024   0.00004  -0.00019   1.07156
   D62       -3.09170   0.00000  -0.00012   0.00006  -0.00006  -3.09176
   D63       -1.00782   0.00000  -0.00018   0.00008  -0.00010  -1.00792
   D64       -0.98445   0.00000   0.00001  -0.00144  -0.00143  -0.98588
   D65        2.11189  -0.00001   0.00006  -0.00156  -0.00150   2.11039
   D66       -3.12299   0.00000  -0.00013  -0.00138  -0.00151  -3.12450
   D67       -0.02665  -0.00001  -0.00007  -0.00151  -0.00158  -0.02823
   D68        1.10344   0.00000  -0.00009  -0.00151  -0.00159   1.10185
   D69       -2.08340  -0.00001  -0.00003  -0.00163  -0.00166  -2.08507
   D70       -2.99135  -0.00001  -0.00053  -0.00003  -0.00057  -2.99191
   D71        0.10546  -0.00001  -0.00048  -0.00015  -0.00064   0.10483
   D72       -0.02834  -0.00004   0.00040  -0.00040   0.00000  -0.02833
   D73        2.31135   0.00000  -0.00114   0.00013  -0.00101   2.31034
   D74       -1.05894   0.00000  -0.00007   0.00033   0.00026  -1.05868
   D75        1.07158   0.00000  -0.00011   0.00037   0.00026   1.07185
   D76        3.09370   0.00000  -0.00005   0.00038   0.00033   3.09403
   D77       -3.14021   0.00000  -0.00003   0.00027   0.00024  -3.13997
   D78       -1.00968   0.00000  -0.00007   0.00032   0.00025  -1.00944
   D79        1.01243   0.00000  -0.00001   0.00033   0.00031   1.01274
   D80        1.05146   0.00000  -0.00005   0.00033   0.00028   1.05175
   D81       -3.10120   0.00000  -0.00008   0.00037   0.00029  -3.10091
   D82       -1.07908   0.00000  -0.00003   0.00038   0.00036  -1.07873
   D83        0.24871   0.00000  -0.00057  -0.00195  -0.00253   0.24618
   D84       -2.90948   0.00001  -0.00037  -0.00150  -0.00188  -2.91135
   D85       -1.87802   0.00000  -0.00053  -0.00204  -0.00257  -1.88059
   D86        1.24698   0.00001  -0.00033  -0.00158  -0.00192   1.24506
   D87        2.37751   0.00000  -0.00057  -0.00201  -0.00257   2.37493
   D88       -0.78068   0.00001  -0.00037  -0.00155  -0.00192  -0.78260
   D89        3.13061   0.00000   0.00007   0.00016   0.00022   3.13083
   D90        0.01613   0.00000   0.00011   0.00043   0.00054   0.01667
   D91        0.00343  -0.00001  -0.00011  -0.00024  -0.00034   0.00309
   D92       -3.11104   0.00000  -0.00006   0.00003  -0.00003  -3.11107
   D93       -3.13120   0.00001  -0.00008  -0.00018  -0.00026  -3.13145
   D94       -0.00386   0.00000  -0.00009  -0.00023  -0.00033  -0.00418
   D95       -0.00226   0.00001   0.00007   0.00017   0.00024  -0.00202
   D96        3.12508   0.00001   0.00006   0.00011   0.00017   3.12526
   D97       -0.00342   0.00000   0.00010   0.00022   0.00033  -0.00309
   D98       -3.13856   0.00001  -0.00047  -0.00057  -0.00103  -3.13960
   D99        3.11342   0.00000   0.00006  -0.00002   0.00004   3.11346
   D100      -0.02173   0.00000  -0.00051  -0.00081  -0.00132  -0.02305
   D101       0.00021  -0.00001  -0.00001  -0.00003  -0.00005   0.00017
   D102      -3.12690  -0.00001  -0.00014  -0.00027  -0.00041  -3.12731
   D103      -3.12717  -0.00001   0.00000   0.00002   0.00002  -3.12715
   D104       0.02890  -0.00001  -0.00012  -0.00022  -0.00034   0.02856
   D105       0.00193   0.00001  -0.00005  -0.00012  -0.00017   0.00176
   D106       3.13705   0.00000   0.00053   0.00068   0.00120   3.13825
   D107       3.12926   0.00001   0.00007   0.00012   0.00019   3.12945
   D108      -0.01880   0.00000   0.00065   0.00092   0.00156  -0.01724
   D109      -0.00507  -0.00001  -0.00060   0.00078   0.00021  -0.00486
   D110      -1.62940  -0.00003  -0.00043   0.00061   0.00018  -1.62922
   D111       1.71329   0.00001  -0.00027   0.00068   0.00041   1.71370
   D112      -3.10401   0.00002  -0.00053   0.00050  -0.00005  -3.10407
   D113      -3.13901   0.00000  -0.00128  -0.00016  -0.00141  -3.14042
   D114       1.51985  -0.00002  -0.00111  -0.00033  -0.00144   1.51840
   D115      -1.42066   0.00001  -0.00095  -0.00026  -0.00120  -1.42186
   D116       0.04523   0.00003  -0.00121  -0.00044  -0.00167   0.04356
   D117      -1.06169   0.00000   0.00013   0.00007   0.00019  -1.06149
   D118       3.09345   0.00000   0.00020  -0.00002   0.00019   3.09363
   D119       1.06567   0.00000   0.00016   0.00002   0.00017   1.06584
   D120       1.04955   0.00000   0.00011   0.00009   0.00020   1.04975
   D121      -1.07850   0.00000   0.00018   0.00000   0.00019  -1.07831
   D122      -3.10627   0.00000   0.00014   0.00004   0.00017  -3.10610
   D123       3.13803   0.00000   0.00007   0.00009   0.00016   3.13819
   D124       1.00998   0.00000   0.00014   0.00000   0.00015   1.01012
   D125      -1.01779   0.00000   0.00009   0.00004   0.00013  -1.01766
   D126       0.11733   0.00000  -0.00182   0.00020  -0.00162   0.11571
   D127      -3.02590   0.00000  -0.00151  -0.00014  -0.00165  -3.02755
   D128       2.24038   0.00000  -0.00192   0.00028  -0.00164   2.23874
   D129      -0.90285   0.00000  -0.00161  -0.00006  -0.00167  -0.90452
   D130      -2.00373   0.00001  -0.00187   0.00027  -0.00160  -2.00532
   D131       1.13623   0.00000  -0.00155  -0.00007  -0.00163   1.13460
   D132      -3.13926   0.00000   0.00032  -0.00002   0.00030  -3.13896
   D133       0.01836   0.00000   0.00043  -0.00023   0.00020   0.01856
   D134       0.00373   0.00001   0.00005   0.00027   0.00033   0.00406
   D135      -3.12183   0.00000   0.00016   0.00006   0.00022  -3.12161
   D136       3.13876   0.00001  -0.00015   0.00012  -0.00003   3.13874
   D137      -0.00016   0.00000   0.00014   0.00007   0.00020   0.00004
   D138      -0.00411   0.00000   0.00010  -0.00015  -0.00005  -0.00416
   D139       3.14015   0.00000   0.00038  -0.00020   0.00018   3.14033
   D140      -0.00202  -0.00001  -0.00018  -0.00030  -0.00049  -0.00250
   D141       3.07767   0.00000   0.00261   0.00017   0.00278   3.08045
   D142       3.12492  -0.00001  -0.00028  -0.00011  -0.00039   3.12452
   D143      -0.07858   0.00000   0.00251   0.00036   0.00287  -0.07571
   D144       0.00304  -0.00001  -0.00022  -0.00004  -0.00025   0.00278
   D145      -3.13569   0.00000   0.00017   0.00009   0.00026  -3.13543
   D146      -3.14122  -0.00001  -0.00050   0.00002  -0.00048   3.14148
   D147       0.00324   0.00001  -0.00011   0.00015   0.00004   0.00327
   D148      -0.00065   0.00002   0.00024   0.00020   0.00045  -0.00020
   D149      -3.07959   0.00001  -0.00253  -0.00028  -0.00281  -3.08240
   D150       3.13812   0.00000  -0.00014   0.00008  -0.00006   3.13806
   D151       0.05918  -0.00001  -0.00291  -0.00040  -0.00332   0.05586
   D152      -1.40322  -0.00002  -0.00162  -0.00092  -0.00255  -1.40578
   D153       0.48505  -0.00001  -0.00083  -0.00005  -0.00089   0.48417
   D154       1.78449   0.00001  -0.00054   0.00022  -0.00030   1.78419
   D155       3.09160   0.00000  -0.00072   0.00016  -0.00055   3.09105
   D156       1.66457  -0.00001   0.00168  -0.00035   0.00131   1.66587
   D157      -2.73034   0.00000   0.00246   0.00051   0.00297  -2.72737
   D158      -1.43090   0.00003   0.00276   0.00079   0.00356  -1.42734
   D159      -0.12380   0.00002   0.00258   0.00073   0.00331  -0.12049
   D160       1.88327  -0.00001  -0.00006   0.00176   0.00171   1.88498
   D161      -0.00727  -0.00001  -0.00091   0.00091   0.00000  -0.00727
   D162      -1.30945  -0.00005  -0.00117   0.00064  -0.00055  -1.30999
   D163      -2.61957  -0.00003  -0.00106   0.00069  -0.00037  -2.61995
   D164      -0.46171   0.00002   0.00196   0.00135   0.00332  -0.45839
   D165      -2.35225   0.00002   0.00112   0.00050   0.00161  -2.35064
   D166       2.62876  -0.00002   0.00085   0.00023   0.00106   2.62982
   D167       1.31863   0.00000   0.00097   0.00028   0.00123   1.31987
   D168       0.89560   0.00000   0.00018   0.00040   0.00058   0.89618
   D169      -2.26457   0.00000   0.00007   0.00011   0.00018  -2.26439
   D170       0.03522   0.00000  -0.00126  -0.00017  -0.00142   0.03379
   D171      -3.12219   0.00000   0.00089  -0.00058   0.00031  -3.12188
   D172      -3.08881  -0.00001  -0.00115   0.00010  -0.00104  -3.08986
   D173       0.03697   0.00000   0.00100  -0.00031   0.00069   0.03766
   D174      -1.13433   0.00000   0.00203   0.00101   0.00304  -1.13129
   D175       0.90719   0.00000   0.00191   0.00103   0.00293   0.91012
   D176       3.03430   0.00000   0.00213   0.00096   0.00309   3.03738
   D177       1.98972   0.00001   0.00192   0.00075   0.00267   1.99239
   D178      -2.25195   0.00001   0.00180   0.00076   0.00256  -2.24939
   D179      -0.12484   0.00001   0.00202   0.00069   0.00271  -0.12212
   D180       0.47653  -0.00002  -0.00970  -0.01482  -0.02452   0.45201
   D181       2.92809   0.00002   0.00075  -0.00023   0.00050   2.92860
   D182       1.28548  -0.00002   0.00075  -0.00027   0.00047   1.28595
   D183      -1.74613  -0.00001   0.00101  -0.00025   0.00076  -1.74537
   D184      -0.24235   0.00000   0.00057  -0.00014   0.00042  -0.24193
   D185      -1.77521   0.00003   0.00022   0.00099   0.00121  -1.77400
   D186       0.25861   0.00002  -0.00004   0.00103   0.00099   0.25960
   D187       2.32599   0.00002  -0.00027   0.00101   0.00074   2.32673
   D188       1.38218   0.00003  -0.00193   0.00140  -0.00052   1.38166
   D189      -2.86719   0.00001  -0.00219   0.00144  -0.00074  -2.86793
   D190      -0.79981   0.00002  -0.00242   0.00142  -0.00099  -0.80080
   D191       0.78711  -0.00001   0.00161  -0.00095   0.00067   0.78777
   D192      -2.39464  -0.00001   0.00151  -0.00119   0.00033  -2.39431
   D193      -1.27625  -0.00002   0.00159  -0.00104   0.00056  -1.27569
   D194       1.82519  -0.00002   0.00150  -0.00128   0.00022   1.82541
   D195       2.95697   0.00001   0.00205  -0.00094   0.00111   2.95808
   D196      -0.22478   0.00001   0.00196  -0.00118   0.00078  -0.22400
   D197       1.26093   0.00002  -0.00074   0.00048  -0.00026   1.26067
   D198      -1.83785   0.00002  -0.00064   0.00074   0.00010  -1.83775
   D199      -0.00531   0.00001   0.00098   0.00014   0.00112  -0.00419
   D200      -2.96702   0.00000   0.00083  -0.00001   0.00082  -2.96620
   D201       3.09535   0.00001   0.00088  -0.00011   0.00077   3.09613
   D202       0.13364   0.00000   0.00072  -0.00025   0.00047   0.13411
   D203       1.95990   0.00001  -0.00030  -0.00034  -0.00068   1.95922
   D204      -2.72953   0.00001  -0.00044  -0.00021  -0.00066  -2.73020
   D205       0.26865  -0.00001  -0.00046  -0.00028  -0.00075   0.26790
   D206      -1.22468  -0.00002  -0.00039  -0.00007  -0.00045  -1.22513
   D207      -2.28782   0.00000  -0.00039  -0.00014  -0.00053  -2.28835
   D208      -0.19834   0.00000  -0.00037  -0.00016  -0.00053  -0.19887
   D209       1.88055  -0.00001  -0.00054  -0.00017  -0.00071   1.87984
   D210       1.03182  -0.00001  -0.00053  -0.00029  -0.00082   1.03100
   D211       3.12130  -0.00001  -0.00051  -0.00031  -0.00082   3.12048
   D212      -1.08300  -0.00001  -0.00068  -0.00032  -0.00100  -1.08400
         Item               Value     Threshold  Converged?
 Maximum Force            0.000113     0.000450     YES
 RMS     Force            0.000016     0.000300     YES
 Maximum Displacement     0.016451     0.001800     NO 
 RMS     Displacement     0.002984     0.001200     NO 
 Predicted change in Energy=-1.196797D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.602323    3.264116   -2.277358
      2          6           0        4.061799    1.941293   -2.883723
      3          6           0        2.664968    1.607207   -2.439077
      4          6           0        2.167538    0.633936   -1.584202
      5          7           0        1.539088    2.341952   -2.843242
      6          6           0        0.425883    1.806581   -2.238643
      7          7           0        0.774591    0.769556   -1.463938
      8          6           0        5.411399    0.790943    0.707809
      9          6           0        5.909525   -0.363682    1.603947
     10          6           0        5.292420   -1.735514    1.225259
     11          6           0        3.779403   -1.699961    1.361014
     12          8           0        3.196037   -1.389401    2.433038
     13          8           0        3.091928   -1.975378    0.221702
     14          6           0        0.102380    4.819011    3.051129
     15          6           0       -0.542311    3.691011    3.885699
     16          6           0       -0.799069    2.438487    3.089333
     17          6           0       -0.354291    2.010480    1.847818
     18          7           0       -1.611948    1.392067    3.556747
     19          6           0       -1.642980    0.388230    2.618905
     20          7           0       -0.887076    0.741833    1.570541
     21          6           0       -4.377018    4.135430   -0.957435
     22          6           0       -4.795587    2.931027   -1.828836
     23          6           0       -3.847481    1.774297   -1.671605
     24          6           0       -2.779391    1.590120   -0.810813
     25          7           0       -3.899463    0.595857   -2.436125
     26          6           0       -2.886745   -0.242090   -2.031668
     27          7           0       -2.194996    0.340592   -1.046880
     28          1           0        5.626548    3.449225   -2.621940
     29          1           0        4.613007    3.212829   -1.182959
     30          1           0        3.990099    4.126655   -2.573083
     31          1           0        4.717378    1.115040   -2.588631
     32          1           0        4.106294    1.997202   -3.981490
     33          1           0        2.708878   -0.140559   -1.064390
     34          1           0        1.547656    3.130051   -3.477921
     35          1           0       -0.574218    2.179984   -2.384128
     36          1           0        4.328445    0.934402    0.813437
     37          1           0        5.632170    0.589331   -0.349893
     38          1           0        5.903856    1.733168    0.981810
     39          1           0        7.003061   -0.441951    1.532972
     40          1           0        5.665027   -0.147565    2.651454
     41          1           0        5.555382   -2.014978    0.199705
     42          1           0        5.682278   -2.505223    1.904726
     43          1           0        1.074440    4.507925    2.649163
     44          1           0        0.268795    5.703346    3.676086
     45          1           0       -0.541773    5.111274    2.212519
     46          1           0        0.112149    3.455555    4.738256
     47          1           0       -1.489730    4.052890    4.312675
     48          1           0        0.313877    2.503618    1.161325
     49          1           0       -2.089493    1.372778    4.449189
     50          1           0       -2.195929   -0.536796    2.696430
     51          1           0       -4.372968    3.871657    0.107032
     52          1           0       -3.377000    4.494415   -1.229890
     53          1           0       -5.080852    4.963880   -1.092951
     54          1           0       -4.837614    3.240223   -2.883923
     55          1           0       -5.814775    2.620481   -1.554632
     56          1           0       -2.408382    2.249780   -0.046577
     57          1           0       -4.570462    0.396025   -3.167384
     58          1           0       -2.671854   -1.215971   -2.438536
     59          8           0        0.791092   -1.398268    0.761257
     60          1           0        0.945227   -1.133019    1.693429
     61          1           0        2.004382   -1.773130    0.381603
     62          6           0       -3.265038   -3.212702    1.086456
     63          8           0       -2.787569   -2.273794    1.778501
     64          7           0       -2.462705   -4.076205    0.375630
     65          6           0       -1.004407   -3.998731    0.400160
     66          6           0       -0.403755   -3.327738   -0.841897
     67          8           0       -0.899109   -2.246020   -1.309588
     68          7           0        0.691774   -3.917186   -1.368691
     69          1           0       -0.709248   -3.363223    1.242740
     70          1           0       -0.581907   -4.999907    0.550877
     71          1           0       -2.900291   -4.802699   -0.177867
     72          1           0        1.050048   -4.752970   -0.918043
     73          6           0        1.528111   -3.310471   -2.419940
     74          1           0        1.703812   -4.032581   -3.224799
     75          1           0        1.002370   -2.441216   -2.819293
     76          1           0        2.482340   -2.988609   -1.987982
     77          6           0       -4.761033   -3.471602    1.008259
     78          1           0       -5.124855   -3.767514    1.999106
     79          1           0       -5.272715   -2.542377    0.736959
     80          1           0       -5.029569   -4.252733    0.289019
     81         29           0       -0.555091   -0.378386   -0.141563
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0940611      0.0735207      0.0624287
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5141.2017163261 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33899 LenP2D=  122887.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000359    0.000175   -0.000122 Ang=   0.05 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47929263     A.U. after   14 cycles
            NFock= 14  Conv=0.52D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33899 LenP2D=  122887.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000004448    0.000006881   -0.000006657
      3        6           0.000020254   -0.000014104   -0.000031927
      4        6          -0.000002545    0.000014959    0.000050468
      5        7          -0.000018356    0.000003219    0.000003786
      6        6          -0.000020907    0.000016847    0.000003490
      7        7          -0.000045481    0.000122104   -0.000084015
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000005347   -0.000000445   -0.000003518
     10        6           0.000010985    0.000000523    0.000000618
     11        6          -0.000013919   -0.000000192   -0.000047947
     12        8           0.000013259   -0.000005680    0.000028499
     13        8          -0.000042468   -0.000001460    0.000004863
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000005705   -0.000004550   -0.000005376
     16        6           0.000042694    0.000013082    0.000024542
     17        6          -0.000030852    0.000026079    0.000016928
     18        7          -0.000020102   -0.000021855   -0.000015150
     19        6          -0.000015127    0.000041608   -0.000012837
     20        7           0.000025393    0.000011240   -0.000083544
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000007573   -0.000003723   -0.000000086
     23        6          -0.000000774   -0.000002748   -0.000007244
     24        6          -0.000021292    0.000002698   -0.000003911
     25        7          -0.000015499   -0.000016032   -0.000018832
     26        6           0.000006730   -0.000008982    0.000003369
     27        7           0.000050979    0.000070101    0.000040185
     28        1          -0.000006288   -0.000000114   -0.000002960
     29        1          -0.000002144    0.000000936   -0.000002120
     30        1          -0.000003236    0.000002605   -0.000001143
     31        1           0.000002386    0.000001166   -0.000000057
     32        1          -0.000001279   -0.000001498    0.000000834
     33        1           0.000001449   -0.000003993   -0.000005584
     34        1           0.000000511   -0.000003071    0.000002144
     35        1           0.000004812   -0.000001688    0.000003777
     36        1          -0.000000710   -0.000001978    0.000000161
     37        1           0.000000311   -0.000000956    0.000002158
     38        1          -0.000001608   -0.000001703    0.000000973
     39        1           0.000000494    0.000001608    0.000002060
     40        1          -0.000003008   -0.000000177    0.000001961
     41        1          -0.000002084    0.000000886   -0.000000195
     42        1          -0.000001657   -0.000002485    0.000001266
     43        1           0.000003170   -0.000000313   -0.000000588
     44        1           0.000000650    0.000001054   -0.000002303
     45        1           0.000001688    0.000000939   -0.000001722
     46        1          -0.000004359   -0.000003614   -0.000005189
     47        1          -0.000002786    0.000005642    0.000008793
     48        1          -0.000000481   -0.000000524    0.000004156
     49        1           0.000004722   -0.000004122   -0.000003107
     50        1          -0.000010124   -0.000000055    0.000009175
     51        1           0.000002470    0.000000268    0.000004096
     52        1           0.000001860   -0.000000062    0.000003067
     53        1           0.000003194   -0.000002255    0.000001878
     54        1           0.000005760    0.000004738    0.000002947
     55        1           0.000001986   -0.000000790    0.000006935
     56        1           0.000000410   -0.000002325   -0.000007389
     57        1           0.000003203    0.000003276    0.000003095
     58        1           0.000000894   -0.000000113    0.000003654
     59        8           0.000135632   -0.000050335    0.000034025
     60        1          -0.000109731    0.000033339   -0.000008042
     61        1           0.000003770   -0.000007396    0.000059063
     62        6          -0.000001262   -0.000037041    0.000117621
     63        8          -0.000032477    0.000125472   -0.000098788
     64        7          -0.000105349   -0.000008351   -0.000102444
     65        6           0.000117268    0.000038011    0.000072992
     66        6          -0.000046029   -0.000039125   -0.000033689
     67        8           0.000069052    0.000004773   -0.000024117
     68        7           0.000000931   -0.000008512    0.000043329
     69        1           0.000001002    0.000024509   -0.000013666
     70        1          -0.000000792    0.000005665   -0.000031894
     71        1           0.000006876    0.000025013    0.000045438
     72        1          -0.000001011    0.000003764   -0.000017882
     73        6          -0.000017406   -0.000005487   -0.000008149
     74        1           0.000000389    0.000007022    0.000005171
     75        1           0.000007344    0.000004716   -0.000007193
     76        1           0.000006961    0.000002163   -0.000000417
     77        6           0.000027448    0.000024833   -0.000005592
     78        1          -0.000007611   -0.000009889   -0.000003583
     79        1           0.000007536   -0.000006460   -0.000009615
     80        1          -0.000002869   -0.000009893   -0.000006810
     81       29           0.000025006   -0.000358814    0.000113222
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000358814 RMS     0.000037790

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000091938 RMS     0.000014630
 Search for a local minimum.
 Step number  41 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   33   34   35   36   37
                                                     38   39   40   41
 DE= -9.68D-07 DEPred=-1.20D-06 R= 8.09D-01
 TightC=F SS=  1.41D+00  RLast= 4.52D-02 DXNew= 3.4241D+00 1.3551D-01
 Trust test= 8.09D-01 RLast= 4.52D-02 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
     Eigenvalues ---    0.00021   0.00086   0.00155   0.00224   0.00230
     Eigenvalues ---    0.00230   0.00231   0.00235   0.00308   0.00372
     Eigenvalues ---    0.00432   0.00548   0.00628   0.00705   0.00860
     Eigenvalues ---    0.00895   0.01006   0.01152   0.01255   0.01305
     Eigenvalues ---    0.01388   0.01442   0.01501   0.01522   0.01609
     Eigenvalues ---    0.01788   0.01829   0.01845   0.01863   0.01910
     Eigenvalues ---    0.01977   0.02000   0.02046   0.02099   0.02193
     Eigenvalues ---    0.02260   0.02284   0.02317   0.02399   0.02525
     Eigenvalues ---    0.02680   0.02703   0.02895   0.02966   0.03491
     Eigenvalues ---    0.03531   0.03601   0.03936   0.03986   0.04059
     Eigenvalues ---    0.04168   0.04360   0.04476   0.04592   0.04766
     Eigenvalues ---    0.05135   0.05281   0.05380   0.05381   0.05383
     Eigenvalues ---    0.05389   0.05391   0.05420   0.05471   0.05510
     Eigenvalues ---    0.05523   0.05527   0.05533   0.05625   0.05922
     Eigenvalues ---    0.06344   0.06847   0.07073   0.07449   0.07475
     Eigenvalues ---    0.07600   0.07675   0.08039   0.08276   0.08380
     Eigenvalues ---    0.08870   0.09077   0.09241   0.09453   0.09527
     Eigenvalues ---    0.09959   0.10656   0.11369   0.11863   0.12151
     Eigenvalues ---    0.12523   0.12735   0.12852   0.12962   0.13029
     Eigenvalues ---    0.13150   0.13321   0.13719   0.14757   0.15821
     Eigenvalues ---    0.15895   0.15926   0.15979   0.15986   0.15993
     Eigenvalues ---    0.15996   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16003
     Eigenvalues ---    0.16003   0.16004   0.16004   0.16006   0.16009
     Eigenvalues ---    0.16013   0.16024   0.16029   0.16036   0.16061
     Eigenvalues ---    0.16081   0.16220   0.16288   0.16402   0.16889
     Eigenvalues ---    0.17424   0.18079   0.18692   0.19870   0.21144
     Eigenvalues ---    0.21441   0.21793   0.22197   0.22334   0.22755
     Eigenvalues ---    0.22812   0.22882   0.23063   0.23511   0.23706
     Eigenvalues ---    0.23923   0.24249   0.24622   0.24855   0.25073
     Eigenvalues ---    0.25346   0.25926   0.26224   0.26998   0.27464
     Eigenvalues ---    0.27942   0.28077   0.28183   0.28324   0.29621
     Eigenvalues ---    0.30057   0.30391   0.30961   0.31474   0.31696
     Eigenvalues ---    0.31765   0.33605   0.33658   0.33659   0.33666
     Eigenvalues ---    0.33673   0.33816   0.33838   0.33866   0.33897
     Eigenvalues ---    0.33915   0.33970   0.33981   0.33998   0.34027
     Eigenvalues ---    0.34034   0.34051   0.34089   0.34100   0.34117
     Eigenvalues ---    0.34167   0.34169   0.34180   0.34189   0.34201
     Eigenvalues ---    0.34225   0.34234   0.34250   0.34305   0.34478
     Eigenvalues ---    0.34659   0.35391   0.36078   0.36296   0.36330
     Eigenvalues ---    0.36362   0.36394   0.36459   0.37682   0.39293
     Eigenvalues ---    0.39474   0.40287   0.42375   0.42538   0.42800
     Eigenvalues ---    0.45181   0.45206   0.45375   0.45531   0.45587
     Eigenvalues ---    0.45593   0.45667   0.45794   0.47334   0.48569
     Eigenvalues ---    0.49230   0.49386   0.51276   0.53412   0.54792
     Eigenvalues ---    0.54925   0.55043   0.55515   0.72506   0.77617
     Eigenvalues ---    0.793491000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    41   40   39   38   37
 RFO step:  Lambda=-2.93497945D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.67145   -0.28556   -0.67002    0.11407    0.17006
 Iteration  1 RMS(Cart)=  0.00296865 RMS(Int)=  0.00007443
 Iteration  2 RMS(Cart)=  0.00005851 RMS(Int)=  0.00000730
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000730
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599  -0.00002   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00001   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166  -0.00001   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299  -0.00001   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184  -0.00001   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00001   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00001   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00002   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00000   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00001   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913  -0.00001   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00002   0.00000   0.00000   0.00000  -0.89220
    R1        2.93347   0.00000  -0.00006   0.00003  -0.00003   2.93343
    R2        2.07185   0.00001   0.00000   0.00000   0.00001   2.07186
    R3        2.07048   0.00000   0.00002   0.00000   0.00002   2.07050
    R4        2.07547   0.00000   0.00002   0.00000   0.00001   2.07548
    R5        2.84117   0.00000  -0.00001  -0.00001  -0.00002   2.84115
    R6        2.06971   0.00000  -0.00001  -0.00001  -0.00002   2.06969
    R7        2.07887   0.00000   0.00000   0.00000   0.00000   2.07887
    R8        2.62223   0.00001   0.00000   0.00000   0.00000   2.62224
    R9        2.65290  -0.00002  -0.00001   0.00000  -0.00002   2.65288
   R10        2.65448  -0.00001  -0.00006   0.00000  -0.00006   2.65442
   R11        2.03801  -0.00001  -0.00001  -0.00002  -0.00003   2.03799
   R12        2.59890   0.00000   0.00004  -0.00001   0.00002   2.59892
   R13        1.91226   0.00000   0.00000   0.00000   0.00000   1.91226
   R14        2.53335  -0.00002  -0.00002   0.00001  -0.00001   2.53334
   R15        2.03600   0.00000  -0.00001   0.00000   0.00000   2.03599
   R16        4.15503   0.00000   0.00072  -0.00060   0.00012   4.15515
   R17        2.91799  -0.00001  -0.00003   0.00000  -0.00004   2.91795
   R18        2.07399   0.00000   0.00000   0.00000   0.00000   2.07399
   R19        2.07709   0.00000   0.00001  -0.00001   0.00000   2.07709
   R20        2.07472   0.00000  -0.00001   0.00000  -0.00001   2.07472
   R21        2.93130  -0.00001   0.00001   0.00004   0.00005   2.93134
   R22        2.07611   0.00000   0.00000   0.00000   0.00000   2.07611
   R23        2.07333   0.00000   0.00001   0.00001   0.00002   2.07335
   R24        2.87146  -0.00001  -0.00008  -0.00003  -0.00011   2.87135
   R25        2.06924   0.00000   0.00000   0.00000   0.00000   2.06923
   R26        2.07536   0.00000   0.00001  -0.00002  -0.00001   2.07535
   R27        2.37985   0.00003   0.00009   0.00001   0.00010   2.37995
   R28        2.56788  -0.00002  -0.00004   0.00000  -0.00004   2.56784
   R29        2.11213   0.00003   0.00021   0.00005   0.00026   2.11238
   R30        2.91809   0.00002  -0.00004  -0.00001  -0.00005   2.91805
   R31        2.07289   0.00000   0.00000  -0.00001   0.00000   2.07289
   R32        2.07036   0.00000   0.00001  -0.00001   0.00000   2.07036
   R33        2.07321   0.00000   0.00001   0.00001   0.00002   2.07323
   R34        2.84649   0.00002  -0.00003   0.00000  -0.00002   2.84648
   R35        2.07922   0.00000   0.00001   0.00000   0.00001   2.07923
   R36        2.07944   0.00000  -0.00001   0.00002   0.00001   2.07945
   R37        2.62010   0.00000  -0.00001  -0.00002  -0.00004   2.62007
   R38        2.65521  -0.00002   0.00004   0.00000   0.00004   2.65525
   R39        2.65250   0.00000  -0.00006   0.00002  -0.00004   2.65245
   R40        2.03609   0.00000  -0.00001   0.00000  -0.00001   2.03608
   R41        2.59671   0.00002   0.00002   0.00001   0.00002   2.59673
   R42        1.91308   0.00000   0.00000   0.00000   0.00000   1.91308
   R43        2.53216  -0.00001  -0.00005   0.00000  -0.00005   2.53210
   R44        2.04181  -0.00001   0.00001   0.00002   0.00002   2.04183
   R45        3.91698  -0.00008  -0.00088  -0.00047  -0.00134   3.91564
   R46        2.91846  -0.00001   0.00005  -0.00001   0.00003   2.91850
   R47        2.07240   0.00000   0.00000   0.00000   0.00000   2.07241
   R48        2.07280   0.00000   0.00000   0.00000  -0.00001   2.07279
   R49        2.07016   0.00000  -0.00001   0.00000   0.00000   2.07016
   R50        2.84192  -0.00001   0.00001  -0.00001   0.00000   2.84192
   R51        2.07919   0.00000  -0.00001   0.00000  -0.00001   2.07918
   R52        2.07902   0.00000   0.00000   0.00001   0.00000   2.07902
   R53        2.61555   0.00000  -0.00004   0.00000  -0.00004   2.61551
   R54        2.65634  -0.00001   0.00000   0.00000   0.00000   2.65633
   R55        2.64465  -0.00001   0.00005   0.00000   0.00005   2.64470
   R56        2.03254   0.00000  -0.00003   0.00001  -0.00002   2.03252
   R57        2.59886   0.00000   0.00007  -0.00001   0.00005   2.59892
   R58        1.91312   0.00000   0.00000   0.00000   0.00000   1.91312
   R59        2.52676   0.00000  -0.00009   0.00002  -0.00007   2.52669
   R60        2.03544   0.00000   0.00001  -0.00001   0.00001   2.03545
   R61        3.79163  -0.00001  -0.00012  -0.00004  -0.00016   3.79146
   R62        1.85449   0.00001   0.00008   0.00000   0.00009   1.85458
   R63        2.50468   0.00000   0.00004  -0.00013  -0.00009   2.50459
   R64        3.61894   0.00001  -0.00002  -0.00006  -0.00008   3.61886
   R65        2.38169  -0.00003  -0.00015   0.00001  -0.00014   2.38155
   R66        2.60114   0.00005   0.00017   0.00000   0.00015   2.60129
   R67        2.87285   0.00002   0.00008   0.00002   0.00010   2.87294
   R68        6.61760   0.00002  -0.00237   0.00183  -0.00053   6.61707
   R69        2.76006  -0.00009  -0.00024  -0.00002  -0.00028   2.75978
   R70        1.91379  -0.00001   0.00000  -0.00001   0.00000   1.91379
   R71        2.89919   0.00004  -0.00001   0.00006   0.00004   2.89923
   R72        2.07089  -0.00002   0.00013  -0.00002   0.00011   2.07101
   R73        2.07317   0.00000   0.00003  -0.00001   0.00002   2.07319
   R74        2.41577   0.00002  -0.00016  -0.00002  -0.00017   2.41560
   R75        2.55298   0.00000   0.00003   0.00004   0.00007   2.55305
   R76        4.21315   0.00005   0.00069   0.00093   0.00163   4.21478
   R77        1.91784   0.00000  -0.00002   0.00000  -0.00002   1.91782
   R78        2.78546   0.00001   0.00008  -0.00003   0.00005   2.78551
   R79        2.07019   0.00000  -0.00003   0.00001  -0.00002   2.07017
   R80        2.06274   0.00000   0.00001  -0.00001   0.00001   2.06275
   R81        2.07073  -0.00001  -0.00001   0.00000  -0.00001   2.07072
   R82        2.07156  -0.00001   0.00002  -0.00002   0.00000   2.07157
   R83        2.06913   0.00001   0.00001   0.00001   0.00002   2.06915
   R84        2.06973   0.00000  -0.00002   0.00000  -0.00001   2.06972
    A1        1.92452   0.00000   0.00006  -0.00001   0.00004   1.92457
    A2        1.93230   0.00000   0.00002  -0.00001   0.00001   1.93230
    A3        1.94976   0.00000   0.00004   0.00000   0.00004   1.94980
    A4        1.88886   0.00000  -0.00003   0.00000  -0.00003   1.88882
    A5        1.87919   0.00000  -0.00005   0.00001  -0.00004   1.87915
    A6        1.88720   0.00000  -0.00004   0.00002  -0.00002   1.88718
    A7        1.97941  -0.00001  -0.00011  -0.00004  -0.00017   1.97924
    A8        1.90625   0.00000  -0.00001  -0.00004  -0.00004   1.90621
    A9        1.90964   0.00000   0.00009   0.00003   0.00013   1.90978
   A10        1.88472   0.00000  -0.00004  -0.00001  -0.00005   1.88467
   A11        1.92196   0.00001   0.00008   0.00003   0.00012   1.92208
   A12        1.85771   0.00000  -0.00001   0.00002   0.00001   1.85772
   A13        2.30649  -0.00001  -0.00004  -0.00005  -0.00008   2.30641
   A14        2.14559   0.00001   0.00003   0.00003   0.00005   2.14563
   A15        1.83067   0.00000   0.00000   0.00002   0.00002   1.83069
   A16        1.91825  -0.00001   0.00002  -0.00002   0.00000   1.91825
   A17        2.24044   0.00000   0.00001  -0.00002  -0.00001   2.24043
   A18        2.12448   0.00001  -0.00004   0.00004   0.00001   2.12449
   A19        1.89532   0.00000  -0.00002  -0.00001  -0.00003   1.89529
   A20        2.19123   0.00000   0.00001   0.00001   0.00002   2.19125
   A21        2.19662   0.00000   0.00002   0.00000   0.00002   2.19663
   A22        1.92264   0.00000   0.00001   0.00000   0.00001   1.92265
   A23        2.16167   0.00000  -0.00001   0.00001  -0.00001   2.16166
   A24        2.19886   0.00000   0.00001  -0.00001   0.00000   2.19886
   A25        1.85787   0.00000   0.00000   0.00001   0.00001   1.85788
   A26        2.21526  -0.00004   0.00046   0.00003   0.00051   2.21577
   A27        2.20696   0.00003  -0.00056  -0.00011  -0.00070   2.20626
   A28        1.93928   0.00000   0.00002   0.00001   0.00003   1.93931
   A29        1.93533   0.00000   0.00005  -0.00002   0.00004   1.93537
   A30        1.93071   0.00000  -0.00008   0.00001  -0.00007   1.93064
   A31        1.89103   0.00000   0.00001  -0.00002  -0.00001   1.89102
   A32        1.88220   0.00000   0.00002   0.00000   0.00001   1.88222
   A33        1.88334   0.00000  -0.00002   0.00002   0.00000   1.88334
   A34        1.97282  -0.00002   0.00019  -0.00001   0.00018   1.97300
   A35        1.91439   0.00001  -0.00003   0.00002  -0.00002   1.91438
   A36        1.91230   0.00000  -0.00003   0.00001  -0.00002   1.91228
   A37        1.89358   0.00000  -0.00010  -0.00001  -0.00011   1.89347
   A38        1.89508   0.00001  -0.00004   0.00001  -0.00003   1.89505
   A39        1.87290   0.00000   0.00001  -0.00003  -0.00002   1.87288
   A40        1.93224  -0.00001   0.00015  -0.00008   0.00006   1.93231
   A41        1.93780   0.00000   0.00001  -0.00005  -0.00003   1.93777
   A42        1.90452   0.00000  -0.00014  -0.00001  -0.00015   1.90437
   A43        1.90580   0.00000   0.00001   0.00002   0.00003   1.90583
   A44        1.89082   0.00000  -0.00004   0.00004   0.00000   1.89083
   A45        1.89160   0.00000   0.00000   0.00009   0.00009   1.89169
   A46        2.14488   0.00000  -0.00005  -0.00001  -0.00007   2.14481
   A47        2.00877  -0.00001   0.00010  -0.00002   0.00008   2.00885
   A48        2.12861   0.00000  -0.00004   0.00003  -0.00001   2.12860
   A49        1.91309   0.00001  -0.00012   0.00009  -0.00003   1.91306
   A50        1.93998   0.00000  -0.00003   0.00001  -0.00002   1.93996
   A51        1.92277   0.00000   0.00003  -0.00001   0.00003   1.92280
   A52        1.94184   0.00000   0.00007  -0.00001   0.00006   1.94190
   A53        1.87899   0.00000   0.00000   0.00002   0.00002   1.87902
   A54        1.89204   0.00000  -0.00002   0.00001   0.00000   1.89204
   A55        1.88619   0.00000  -0.00006  -0.00003  -0.00009   1.88610
   A56        1.97452   0.00001  -0.00008  -0.00001  -0.00009   1.97443
   A57        1.90368   0.00000   0.00002   0.00001   0.00003   1.90370
   A58        1.90597   0.00000   0.00006  -0.00002   0.00004   1.90602
   A59        1.91039   0.00000   0.00002   0.00001   0.00003   1.91042
   A60        1.90905   0.00000  -0.00001   0.00002   0.00000   1.90905
   A61        1.85651   0.00000   0.00000  -0.00001  -0.00001   1.85650
   A62        2.31232  -0.00001  -0.00001  -0.00006  -0.00007   2.31225
   A63        2.14362   0.00002  -0.00001   0.00009   0.00008   2.14370
   A64        1.82716  -0.00001   0.00002  -0.00003   0.00000   1.82716
   A65        1.91148   0.00001  -0.00003   0.00001  -0.00002   1.91145
   A66        2.24999  -0.00001   0.00004  -0.00005  -0.00001   2.24998
   A67        2.12139   0.00000  -0.00001   0.00004   0.00003   2.12142
   A68        1.90719   0.00001  -0.00004   0.00005   0.00000   1.90719
   A69        2.18995  -0.00001  -0.00003   0.00001  -0.00002   2.18993
   A70        2.18595  -0.00001   0.00007  -0.00006   0.00002   2.18597
   A71        1.90547  -0.00001  -0.00001  -0.00005  -0.00005   1.90541
   A72        2.19940   0.00000  -0.00003   0.00002  -0.00001   2.19939
   A73        2.17822   0.00001   0.00004   0.00002   0.00007   2.17829
   A74        1.87348   0.00000   0.00006   0.00002   0.00007   1.87356
   A75        2.20290   0.00001   0.00064  -0.00012   0.00052   2.20342
   A76        2.20679  -0.00001  -0.00070   0.00011  -0.00059   2.20620
   A77        1.94024   0.00000  -0.00003   0.00000  -0.00003   1.94022
   A78        1.94140   0.00000  -0.00001   0.00001   0.00001   1.94140
   A79        1.92392   0.00000  -0.00002  -0.00001  -0.00003   1.92390
   A80        1.89278   0.00000   0.00002   0.00001   0.00002   1.89280
   A81        1.88004   0.00000   0.00003  -0.00001   0.00002   1.88006
   A82        1.88339   0.00000   0.00001   0.00000   0.00001   1.88340
   A83        1.94979  -0.00001  -0.00006   0.00001  -0.00006   1.94973
   A84        1.90950   0.00000   0.00002   0.00000   0.00002   1.90952
   A85        1.90771   0.00000  -0.00003   0.00000  -0.00002   1.90769
   A86        1.91823   0.00000   0.00004   0.00001   0.00005   1.91829
   A87        1.91863   0.00000  -0.00001  -0.00001  -0.00002   1.91862
   A88        1.85766   0.00000   0.00004  -0.00001   0.00003   1.85768
   A89        2.28350  -0.00001  -0.00011  -0.00002  -0.00014   2.28335
   A90        2.17080   0.00000   0.00010   0.00002   0.00012   2.17093
   A91        1.82888   0.00000   0.00002   0.00000   0.00002   1.82890
   A92        1.91362   0.00000  -0.00001   0.00000  -0.00001   1.91361
   A93        2.24782   0.00000  -0.00004  -0.00003  -0.00007   2.24775
   A94        2.12164   0.00000   0.00005   0.00003   0.00008   2.12172
   A95        1.90035   0.00000  -0.00003   0.00001  -0.00002   1.90033
   A96        2.19302   0.00000   0.00004   0.00000   0.00005   2.19307
   A97        2.18981   0.00000  -0.00001  -0.00001  -0.00003   2.18978
   A98        1.90927   0.00000   0.00002  -0.00001   0.00001   1.90928
   A99        2.19781   0.00000  -0.00011   0.00004  -0.00006   2.19775
   A100       2.17610   0.00000   0.00009  -0.00003   0.00005   2.17615
   A101       1.87264   0.00000   0.00001   0.00000   0.00001   1.87265
   A102       2.19583  -0.00002  -0.00066   0.00000  -0.00067   2.19516
   A103       2.21305   0.00002   0.00078   0.00001   0.00079   2.21384
   A104       1.77701  -0.00009  -0.00118  -0.00006  -0.00124   1.77576
   A105       1.99793   0.00008   0.00053   0.00017   0.00070   1.99864
   A106       2.29037   0.00001  -0.00042   0.00029  -0.00012   2.29024
   A107       2.12949   0.00001   0.00007   0.00000   0.00007   2.12956
   A108       2.12694   0.00002  -0.00004   0.00004   0.00000   2.12693
   A109       2.02662  -0.00003  -0.00004  -0.00003  -0.00006   2.02655
   A110       1.92161   0.00003   0.00067  -0.00005   0.00063   1.92224
   A111       2.14128   0.00000   0.00012   0.00000   0.00011   2.14139
   A112       2.07191  -0.00001  -0.00020   0.00000  -0.00019   2.07172
   A113       2.06991   0.00001   0.00009  -0.00001   0.00009   2.07000
   A114       1.98287   0.00000   0.00016  -0.00003   0.00013   1.98300
   A115       1.88872   0.00001   0.00033  -0.00003   0.00030   1.88902
   A116       1.91603   0.00000   0.00013   0.00000   0.00013   1.91616
   A117       1.83733  -0.00001  -0.00035   0.00005  -0.00030   1.83702
   A118       1.93861   0.00000   0.00007  -0.00012  -0.00005   1.93856
   A119       1.89639   0.00000  -0.00036   0.00014  -0.00023   1.89616
   A120       2.11130   0.00000  -0.00007  -0.00002  -0.00007   2.11123
   A121       2.02901  -0.00002  -0.00003  -0.00009  -0.00013   2.02888
   A122       2.14213   0.00002   0.00008   0.00013   0.00020   2.14233
   A123       2.04583   0.00003   0.00029  -0.00023   0.00006   2.04590
   A124       2.06285   0.00000   0.00004   0.00003   0.00008   2.06293
   A125       2.16351   0.00002  -0.00001   0.00004   0.00003   2.16354
   A126       2.04357  -0.00002   0.00008  -0.00007   0.00001   2.04358
   A127       1.92161  -0.00001   0.00002  -0.00004  -0.00002   1.92159
   A128       1.89171   0.00000  -0.00007   0.00002  -0.00005   1.89165
   A129       1.91119   0.00000  -0.00012   0.00004  -0.00008   1.91111
   A130       1.91068   0.00000  -0.00002   0.00003   0.00001   1.91069
   A131       1.92151   0.00000   0.00020  -0.00008   0.00012   1.92163
   A132       1.90682   0.00001  -0.00002   0.00004   0.00002   1.90685
   A133       1.90294  -0.00001  -0.00001  -0.00001  -0.00003   1.90291
   A134       1.90507   0.00000   0.00000   0.00001   0.00001   1.90508
   A135       1.97851   0.00000   0.00006  -0.00002   0.00005   1.97855
   A136       1.87334   0.00000  -0.00006   0.00001  -0.00005   1.87329
   A137       1.89618   0.00001  -0.00004   0.00006   0.00002   1.89619
   A138       1.90495  -0.00001   0.00005  -0.00006  -0.00001   1.90494
   A139       1.88754   0.00001   0.00076   0.00122   0.00199   1.88953
   A140       1.60663   0.00001  -0.00004   0.00020   0.00018   1.60681
   A141       1.70769   0.00002   0.00010  -0.00005   0.00001   1.70771
   A142       3.07629  -0.00005  -0.00116  -0.00060  -0.00179   3.07450
   A143       1.78808  -0.00001  -0.00134  -0.00073  -0.00210   1.78598
   A144       1.61894   0.00002   0.00028   0.00002   0.00031   1.61925
   A145       1.58180  -0.00004   0.00018  -0.00011   0.00008   1.58188
   A146       1.30521   0.00003   0.00083  -0.00004   0.00081   1.30602
   A147       1.49101  -0.00004   0.00005   0.00024   0.00032   1.49133
   A148       1.50843  -0.00004  -0.00013  -0.00018  -0.00031   1.50812
   A149       1.47204   0.00001  -0.00031  -0.00053  -0.00088   1.47116
   A150       1.48000   0.00005  -0.00034   0.00004  -0.00030   1.47969
   A151       1.30309  -0.00003  -0.00025  -0.00046  -0.00071   1.30237
   A152       3.09448   0.00000   0.00032   0.00006   0.00038   3.09487
   A153       3.67562   0.00000  -0.00058   0.00048  -0.00011   3.67551
   A154       3.31432   0.00002   0.00006   0.00015   0.00020   3.31452
   A155       3.32934  -0.00002   0.00049  -0.00005   0.00044   3.32979
   A156       3.13510   0.00002  -0.00015   0.00000  -0.00017   3.13493
   A157       3.26094  -0.00001   0.00067   0.00022   0.00090   3.26183
    D1        3.12608   0.00000  -0.00007  -0.00005  -0.00012   3.12596
    D2        1.02322   0.00000   0.00007   0.00002   0.00008   1.02331
    D3       -1.00388   0.00000   0.00003  -0.00001   0.00002  -1.00386
    D4        1.03627   0.00000  -0.00008  -0.00003  -0.00011   1.03616
    D5       -1.06659   0.00000   0.00005   0.00003   0.00009  -1.06649
    D6       -3.09369   0.00000   0.00002   0.00001   0.00003  -3.09366
    D7       -1.06811   0.00000  -0.00007  -0.00004  -0.00011  -1.06823
    D8        3.11222   0.00000   0.00007   0.00002   0.00009   3.11230
    D9        1.08511   0.00000   0.00003   0.00000   0.00002   1.08514
   D10       -1.89267   0.00001   0.00009   0.00093   0.00101  -1.89166
   D11        1.21222   0.00000  -0.00040   0.00072   0.00032   1.21253
   D12        0.22233   0.00000  -0.00003   0.00084   0.00082   0.22315
   D13       -2.95597   0.00000  -0.00052   0.00064   0.00012  -2.95585
   D14        2.24406   0.00001  -0.00002   0.00088   0.00087   2.24493
   D15       -0.93424   0.00000  -0.00051   0.00068   0.00017  -0.93406
   D16        3.10709   0.00000  -0.00032  -0.00015  -0.00048   3.10661
   D17       -0.04098   0.00000  -0.00036  -0.00020  -0.00056  -0.04153
   D18       -0.00263   0.00001   0.00010   0.00003   0.00013  -0.00250
   D19        3.13250   0.00000   0.00007  -0.00002   0.00005   3.13254
   D20       -3.11375   0.00000   0.00023   0.00020   0.00044  -3.11331
   D21        0.03361   0.00000   0.00024   0.00016   0.00040   0.03401
   D22       -0.00031  -0.00001  -0.00015   0.00004  -0.00010  -0.00041
   D23       -3.13614   0.00000  -0.00013   0.00000  -0.00014  -3.13628
   D24        0.00464   0.00000  -0.00002  -0.00009  -0.00010   0.00454
   D25       -3.05647   0.00000   0.00139   0.00085   0.00224  -3.05423
   D26       -3.13099   0.00000   0.00001  -0.00004  -0.00003  -3.13102
   D27        0.09108   0.00000   0.00142   0.00089   0.00232   0.09340
   D28        0.00329   0.00000   0.00014  -0.00010   0.00004   0.00333
   D29       -3.13403   0.00000  -0.00002  -0.00011  -0.00013  -3.13416
   D30        3.13910   0.00000   0.00013  -0.00006   0.00007   3.13917
   D31        0.00178   0.00000  -0.00003  -0.00007  -0.00010   0.00168
   D32       -0.00481   0.00000  -0.00008   0.00012   0.00004  -0.00477
   D33        3.05680   0.00000  -0.00141  -0.00081  -0.00222   3.05458
   D34        3.13240   0.00000   0.00009   0.00012   0.00021   3.13261
   D35       -0.08918   0.00000  -0.00125  -0.00080  -0.00205  -0.09122
   D36        1.69565  -0.00002  -0.00126  -0.00142  -0.00269   1.69296
   D37       -2.95427   0.00001  -0.00094  -0.00126  -0.00219  -2.95646
   D38        0.06798   0.00002  -0.00161  -0.00148  -0.00309   0.06489
   D39       -2.12312   0.00001   0.01568   0.01607   0.03174  -2.09138
   D40       -1.43945  -0.00003  -0.00111  -0.00142  -0.00252  -1.44198
   D41       -1.34994  -0.00001   0.00038  -0.00031   0.00006  -1.34988
   D42        0.28333   0.00001   0.00070  -0.00015   0.00056   0.28388
   D43       -2.97761   0.00002   0.00003  -0.00037  -0.00034  -2.97795
   D44        1.11447   0.00001   0.01732   0.01718   0.03449   1.14897
   D45        1.79814  -0.00003   0.00053  -0.00031   0.00023   1.79837
   D46        1.09347   0.00000  -0.00015   0.00016   0.00001   1.09349
   D47       -3.07415   0.00000  -0.00017   0.00015  -0.00002  -3.07418
   D48       -1.02251   0.00000  -0.00020   0.00014  -0.00006  -1.02257
   D49       -1.01077   0.00000  -0.00020   0.00018  -0.00002  -1.01079
   D50        1.10479   0.00000  -0.00023   0.00018  -0.00005   1.10473
   D51       -3.12675   0.00000  -0.00025   0.00016  -0.00009  -3.12684
   D52       -3.09967   0.00000  -0.00016   0.00017   0.00001  -3.09966
   D53       -0.98411   0.00000  -0.00019   0.00017  -0.00003  -0.98414
   D54        1.06754   0.00000  -0.00021   0.00015  -0.00006   1.06747
   D55       -1.05413   0.00000  -0.00014   0.00046   0.00032  -1.05381
   D56        1.06573   0.00000  -0.00002   0.00040   0.00038   1.06611
   D57       -3.13361   0.00000  -0.00010   0.00047   0.00038  -3.13324
   D58        3.10177   0.00000  -0.00015   0.00045   0.00031   3.10207
   D59       -1.06156   0.00000  -0.00003   0.00039   0.00037  -1.06119
   D60        1.02228   0.00000  -0.00010   0.00046   0.00036   1.02264
   D61        1.07156   0.00000  -0.00008   0.00048   0.00040   1.07196
   D62       -3.09176   0.00000   0.00004   0.00042   0.00046  -3.09130
   D63       -1.00792   0.00000  -0.00004   0.00049   0.00045  -1.00747
   D64       -0.98588  -0.00001  -0.00034  -0.00130  -0.00164  -0.98753
   D65        2.11039  -0.00001  -0.00028  -0.00140  -0.00168   2.10871
   D66       -3.12450   0.00000  -0.00046  -0.00120  -0.00166  -3.12616
   D67       -0.02823   0.00000  -0.00040  -0.00130  -0.00170  -0.02993
   D68        1.10185  -0.00001  -0.00045  -0.00134  -0.00179   1.10006
   D69       -2.08507   0.00000  -0.00038  -0.00144  -0.00182  -2.08689
   D70       -2.99191  -0.00001  -0.00054   0.00007  -0.00046  -2.99238
   D71        0.10483  -0.00001  -0.00047  -0.00003  -0.00050   0.10432
   D72       -0.02833  -0.00003   0.00028  -0.00005   0.00023  -0.02810
   D73        2.31034   0.00001  -0.00109   0.00052  -0.00056   2.30978
   D74       -1.05868   0.00000   0.00012  -0.00002   0.00010  -1.05858
   D75        1.07185   0.00000   0.00011  -0.00001   0.00010   1.07195
   D76        3.09403   0.00000   0.00015  -0.00003   0.00012   3.09415
   D77       -3.13997   0.00000   0.00012  -0.00006   0.00007  -3.13990
   D78       -1.00944   0.00000   0.00011  -0.00004   0.00006  -1.00937
   D79        1.01274   0.00000   0.00015  -0.00006   0.00009   1.01283
   D80        1.05175   0.00000   0.00012  -0.00001   0.00012   1.05187
   D81       -3.10091   0.00000   0.00011   0.00001   0.00012  -3.10079
   D82       -1.07873   0.00000   0.00015  -0.00001   0.00014  -1.07858
   D83        0.24618   0.00001  -0.00076  -0.00267  -0.00343   0.24275
   D84       -2.91135   0.00001  -0.00037  -0.00262  -0.00299  -2.91435
   D85       -1.88059   0.00001  -0.00075  -0.00268  -0.00343  -1.88402
   D86        1.24506   0.00001  -0.00035  -0.00264  -0.00299   1.24207
   D87        2.37493   0.00001  -0.00075  -0.00268  -0.00343   2.37150
   D88       -0.78260   0.00001  -0.00035  -0.00264  -0.00300  -0.78560
   D89        3.13083   0.00001   0.00020   0.00028   0.00048   3.13131
   D90        0.01667   0.00000   0.00030   0.00023   0.00053   0.01720
   D91        0.00309   0.00001  -0.00014   0.00024   0.00010   0.00318
   D92       -3.11107   0.00000  -0.00004   0.00019   0.00015  -3.11092
   D93       -3.13145   0.00000  -0.00016  -0.00021  -0.00036  -3.13182
   D94       -0.00418   0.00000  -0.00007  -0.00022  -0.00029  -0.00447
   D95       -0.00202   0.00000   0.00015  -0.00018  -0.00003  -0.00204
   D96        3.12526   0.00000   0.00023  -0.00018   0.00004   3.12530
   D97       -0.00309  -0.00001   0.00009  -0.00022  -0.00013  -0.00322
   D98       -3.13960   0.00000  -0.00037  -0.00074  -0.00111  -3.14071
   D99        3.11346  -0.00001   0.00000  -0.00018  -0.00018   3.11328
   D100      -0.02305   0.00000  -0.00046  -0.00070  -0.00116  -0.02421
   D101       0.00017   0.00000  -0.00010   0.00005  -0.00005   0.00011
   D102      -3.12731   0.00000  -0.00033  -0.00009  -0.00042  -3.12774
   D103      -3.12715  -0.00001  -0.00018   0.00005  -0.00013  -3.12727
   D104       0.02856  -0.00001  -0.00041  -0.00008  -0.00050   0.02806
   D105       0.00176   0.00001   0.00001   0.00010   0.00011   0.00187
   D106       3.13825   0.00000   0.00047   0.00063   0.00110   3.13935
   D107       3.12945   0.00001   0.00024   0.00024   0.00048   3.12993
   D108      -0.01724   0.00000   0.00070   0.00076   0.00146  -0.01578
   D109      -0.00486   0.00000  -0.00049   0.00099   0.00053  -0.00433
   D110      -1.62922  -0.00002  -0.00059   0.00070   0.00010  -1.62912
   D111       1.71370   0.00000  -0.00028   0.00098   0.00069   1.71439
   D112      -3.10407   0.00003  -0.00063   0.00046  -0.00021  -3.10428
   D113      -3.14042   0.00001  -0.00104   0.00037  -0.00063  -3.14105
   D114       1.51840  -0.00001  -0.00114   0.00008  -0.00106   1.51734
   D115      -1.42186   0.00001  -0.00083   0.00036  -0.00047  -1.42233
   D116       0.04356   0.00004  -0.00117  -0.00016  -0.00137   0.04219
   D117      -1.06149   0.00000   0.00008  -0.00003   0.00004  -1.06145
   D118       3.09363   0.00000   0.00005  -0.00005  -0.00001   3.09363
   D119       1.06584   0.00000   0.00001  -0.00004  -0.00004   1.06581
   D120       1.04975   0.00000   0.00007  -0.00002   0.00006   1.04981
   D121      -1.07831   0.00000   0.00004  -0.00004   0.00001  -1.07830
   D122      -3.10610   0.00000   0.00000  -0.00002  -0.00002  -3.10612
   D123       3.13819   0.00000   0.00007  -0.00002   0.00005   3.13824
   D124       1.01012   0.00000   0.00004  -0.00004   0.00001   1.01013
   D125      -1.01766   0.00000   0.00000  -0.00003  -0.00002  -1.01769
   D126       0.11571   0.00000  -0.00077  -0.00005  -0.00081   0.11490
   D127      -3.02755   0.00000  -0.00084  -0.00005  -0.00089  -3.02844
   D128       2.23874   0.00000  -0.00076  -0.00003  -0.00079   2.23795
   D129      -0.90452   0.00000  -0.00083  -0.00004  -0.00087  -0.90538
   D130      -2.00532   0.00001  -0.00069  -0.00005  -0.00074  -2.00606
   D131       1.13460   0.00001  -0.00076  -0.00005  -0.00081   1.13379
   D132      -3.13896   0.00000   0.00017  -0.00020  -0.00003  -3.13898
   D133       0.01856  -0.00001   0.00008  -0.00020  -0.00012   0.01844
   D134       0.00406   0.00000   0.00023  -0.00020   0.00004   0.00410
   D135      -3.12161  -0.00001   0.00014  -0.00019  -0.00005  -3.12166
   D136       3.13874   0.00000  -0.00004   0.00013   0.00008   3.13882
   D137       0.00004   0.00000   0.00012  -0.00001   0.00010   0.00014
   D138      -0.00416   0.00000  -0.00010   0.00012   0.00002  -0.00414
   D139       3.14033   0.00000   0.00006  -0.00002   0.00004   3.14037
   D140      -0.00250   0.00000  -0.00029   0.00020  -0.00009  -0.00259
   D141       3.08045  -0.00001   0.00197   0.00025   0.00221   3.08265
   D142       3.12452   0.00000  -0.00021   0.00020  -0.00001   3.12452
   D143      -0.07571  -0.00001   0.00205   0.00024   0.00229  -0.07343
   D144       0.00278   0.00000  -0.00008   0.00000  -0.00008   0.00271
   D145      -3.13543   0.00000   0.00031  -0.00012   0.00020  -3.13523
   D146       3.14148   0.00000  -0.00024   0.00014  -0.00010   3.14139
   D147       0.00327   0.00000   0.00015   0.00002   0.00018   0.00345
   D148      -0.00020   0.00000   0.00022  -0.00012   0.00010  -0.00010
   D149      -3.08240   0.00001  -0.00199  -0.00017  -0.00216  -3.08457
   D150       3.13806   0.00000  -0.00016  -0.00001  -0.00017   3.13789
   D151       0.05586   0.00001  -0.00238  -0.00006  -0.00243   0.05343
   D152      -1.40578   0.00000  -0.00158  -0.00036  -0.00196  -1.40774
   D153       0.48417   0.00001  -0.00081   0.00087   0.00007   0.48423
   D154       1.78419   0.00003   0.00000   0.00085   0.00087   1.78507
   D155       3.09105   0.00001  -0.00024   0.00039   0.00016   3.09121
   D156       1.66587  -0.00001   0.00106  -0.00030   0.00074   1.66661
   D157      -2.72737   0.00000   0.00184   0.00093   0.00277  -2.72460
   D158      -1.42734   0.00002   0.00265   0.00091   0.00357  -1.42377
   D159      -0.12049   0.00000   0.00240   0.00045   0.00286  -0.11763
   D160       1.88498  -0.00001  -0.00056   0.00167   0.00113   1.88611
   D161      -0.00727  -0.00001  -0.00136   0.00045  -0.00090  -0.00817
   D162      -1.30999  -0.00005  -0.00216   0.00050  -0.00167  -1.31167
   D163      -2.61995  -0.00001  -0.00196   0.00093  -0.00104  -2.62098
   D164      -0.45839   0.00002   0.00154   0.00107   0.00262  -0.45577
   D165      -2.35064   0.00001   0.00074  -0.00014   0.00060  -2.35004
   D166       2.62982  -0.00002  -0.00007  -0.00010  -0.00018   2.62964
   D167       1.31987   0.00001   0.00014   0.00033   0.00046   1.32033
   D168       0.89618  -0.00001   0.00055  -0.00005   0.00050   0.89667
   D169      -2.26439   0.00002   0.00021   0.00042   0.00064  -2.26375
   D170       0.03379   0.00003  -0.00138   0.00043  -0.00094   0.03285
   D171      -3.12188   0.00002  -0.00027  -0.00010  -0.00037  -3.12224
   D172      -3.08986   0.00000  -0.00106  -0.00002  -0.00108  -3.09093
   D173       0.03766  -0.00001   0.00005  -0.00055  -0.00050   0.03716
   D174      -1.13129  -0.00001   0.00141  -0.00008   0.00132  -1.12997
   D175       0.91012  -0.00001   0.00133  -0.00007   0.00125   0.91137
   D176       3.03738  -0.00002   0.00143  -0.00014   0.00129   3.03867
   D177       1.99239   0.00002   0.00109   0.00037   0.00146   1.99385
   D178      -2.24939   0.00002   0.00101   0.00038   0.00139  -2.24800
   D179      -0.12212   0.00001   0.00111   0.00031   0.00142  -0.12070
   D180       0.45201  -0.00002  -0.01624  -0.01777  -0.03401   0.41800
   D181       2.92860   0.00001   0.00066  -0.00041   0.00023   2.92883
   D182       1.28595  -0.00002   0.00047  -0.00037   0.00009   1.28604
   D183      -1.74537  -0.00004   0.00085  -0.00037   0.00047  -1.74490
   D184      -0.24193   0.00001   0.00060  -0.00015   0.00045  -0.24148
   D185      -1.77400   0.00003   0.00161  -0.00011   0.00150  -1.77250
   D186       0.25960   0.00001   0.00148  -0.00009   0.00139   0.26099
   D187       2.32673   0.00002   0.00130   0.00006   0.00137   2.32810
   D188       1.38166   0.00004   0.00051   0.00042   0.00093   1.38259
   D189      -2.86793   0.00002   0.00038   0.00045   0.00083  -2.86711
   D190      -0.80080   0.00003   0.00020   0.00060   0.00080  -0.80000
   D191       0.78777  -0.00001   0.00063  -0.00090  -0.00027   0.78751
   D192      -2.39431   0.00000   0.00014  -0.00043  -0.00030  -2.39461
   D193      -1.27569  -0.00001   0.00037  -0.00088  -0.00051  -1.27620
   D194       1.82541   0.00000  -0.00012  -0.00042  -0.00054   1.82487
   D195       2.95808   0.00000   0.00097  -0.00101  -0.00004   2.95804
   D196      -0.22400   0.00000   0.00048  -0.00055  -0.00007  -0.22407
   D197       1.26067   0.00002  -0.00035   0.00115   0.00080   1.26147
   D198      -1.83775   0.00002   0.00017   0.00066   0.00084  -1.83691
   D199      -0.00419  -0.00001   0.00128  -0.00035   0.00093  -0.00326
   D200      -2.96620  -0.00001   0.00054  -0.00038   0.00017  -2.96604
   D201       3.09613   0.00000   0.00078   0.00012   0.00089   3.09702
   D202       0.13411  -0.00001   0.00004   0.00009   0.00013   0.13424
   D203       1.95922   0.00002  -0.00064  -0.00084  -0.00153   1.95769
   D204      -2.73020   0.00001  -0.00063  -0.00064  -0.00129  -2.73148
   D205       0.26790  -0.00001  -0.00075  -0.00085  -0.00162   0.26628
   D206      -1.22513  -0.00001  -0.00053  -0.00032  -0.00083  -1.22596
   D207      -2.28835   0.00000  -0.00028   0.00015  -0.00012  -2.28847
   D208      -0.19887   0.00000  -0.00033   0.00017  -0.00016  -0.19903
   D209       1.87984   0.00000  -0.00046   0.00026  -0.00020   1.87964
   D210       1.03100  -0.00001  -0.00100   0.00012  -0.00089   1.03011
   D211       3.12048  -0.00001  -0.00106   0.00014  -0.00092   3.11956
   D212      -1.08400  -0.00001  -0.00119   0.00022  -0.00097  -1.08496
         Item               Value     Threshold  Converged?
 Maximum Force            0.000091     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.015582     0.001800     NO 
 RMS     Displacement     0.002996     0.001200     NO 
 Predicted change in Energy=-1.037744D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.600371    3.264436   -2.278882
      2          6           0        4.062132    1.940569   -2.884960
      3          6           0        2.665253    1.605247   -2.441435
      4          6           0        2.168277    0.632644   -1.585534
      5          7           0        1.538880    2.338187   -2.847465
      6          6           0        0.425815    1.802351   -2.242994
      7          7           0        0.775105    0.766797   -1.466597
      8          6           0        5.410940    0.793299    0.707566
      9          6           0        5.908500   -0.359188    1.606732
     10          6           0        5.292061   -1.732121    1.230859
     11          6           0        3.778941   -1.696613    1.364850
     12          8           0        3.194370   -1.385126    2.436009
     13          8           0        3.092715   -1.973071    0.225060
     14          6           0        0.100612    4.820492    3.049420
     15          6           0       -0.548224    3.694229    3.883081
     16          6           0       -0.802692    2.440776    3.087462
     17          6           0       -0.355969    2.012320    1.846822
     18          7           0       -1.615370    1.394006    3.554499
     19          6           0       -1.644426    0.389542    2.617246
     20          7           0       -0.887508    0.743151    1.569652
     21          6           0       -4.379126    4.132766   -0.958056
     22          6           0       -4.798191    2.927486   -1.828034
     23          6           0       -3.849197    1.771439   -1.671162
     24          6           0       -2.779401    1.589078   -0.812134
     25          7           0       -3.901974    0.591901   -2.433932
     26          6           0       -2.888020   -0.244930   -2.030169
     27          7           0       -2.194713    0.339539   -1.047590
     28          1           0        5.624777    3.450575   -2.622385
     29          1           0        4.609866    3.213912   -1.184427
     30          1           0        3.987481    4.126069   -2.575879
     31          1           0        4.718330    1.115325   -2.588454
     32          1           0        4.107793    1.995640   -3.982721
     33          1           0        2.710098   -0.140478   -1.064211
     34          1           0        1.547055    3.125462   -3.483172
     35          1           0       -0.574580    2.174494   -2.389656
     36          1           0        4.327880    0.936861    0.811957
     37          1           0        5.632621    0.589356   -0.349501
     38          1           0        5.903065    1.736184    0.979875
     39          1           0        7.002105   -0.437452    1.536802
     40          1           0        5.663156   -0.140671    2.653554
     41          1           0        5.556258   -2.014137    0.206324
     42          1           0        5.681376   -2.499895    1.912812
     43          1           0        1.073980    4.508033    2.651716
     44          1           0        0.265270    5.705624    3.673712
     45          1           0       -0.540000    5.112110    2.207867
     46          1           0        0.102649    3.459537    4.738597
     47          1           0       -1.497088    4.057396    4.305747
     48          1           0        0.312800    2.505487    1.160942
     49          1           0       -2.094082    1.374953    4.446318
     50          1           0       -2.196475   -0.536032    2.694820
     51          1           0       -4.373491    3.869734    0.106589
     52          1           0       -3.379693    4.492140   -1.232129
     53          1           0       -5.083639    4.960695   -1.093220
     54          1           0       -4.841837    3.235879   -2.883284
     55          1           0       -5.816817    2.616550   -1.552184
     56          1           0       -2.407359    2.250084   -0.049582
     57          1           0       -4.574201    0.390649   -3.163671
     58          1           0       -2.673295   -1.219192   -2.436220
     59          8           0        0.791152   -1.396860    0.762705
     60          1           0        0.945924   -1.131117    1.694678
     61          1           0        2.004793   -1.771205    0.383831
     62          6           0       -3.261658   -3.215294    1.086634
     63          8           0       -2.785381   -2.275431    1.778069
     64          7           0       -2.458247   -4.078779    0.376848
     65          6           0       -1.000187   -3.999472    0.400941
     66          6           0       -0.400572   -3.327617   -0.841176
     67          8           0       -0.897520   -2.246681   -1.308736
     68          7           0        0.695803   -3.915629   -1.367917
     69          1           0       -0.705245   -3.363594    1.243396
     70          1           0       -0.576247   -5.000066    0.551560
     71          1           0       -2.895150   -4.806245   -0.175907
     72          1           0        1.054780   -4.751348   -0.917733
     73          6           0        1.531480   -3.307802   -2.419083
     74          1           0        1.708275   -4.029713   -3.223866
     75          1           0        1.004548   -2.439312   -2.818541
     76          1           0        2.485139   -2.984571   -1.986901
     77          6           0       -4.757448   -3.475483    1.007803
     78          1           0       -5.121823   -3.769480    1.999018
     79          1           0       -5.269624   -2.547218    0.734112
     80          1           0       -5.024881   -4.258358    0.290062
     81         29           0       -0.554712   -0.377533   -0.141130
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0940644      0.0735194      0.0624356
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5141.2870575981 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33901 LenP2D=  122887.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000295    0.000105   -0.000314 Ang=   0.05 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47929357     A.U. after   15 cycles
            NFock= 15  Conv=0.43D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33901 LenP2D=  122887.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000001439    0.000017049   -0.000000640
      3        6           0.000010120   -0.000022191   -0.000015385
      4        6          -0.000006540    0.000026352    0.000028326
      5        7          -0.000006573    0.000016135    0.000000778
      6        6          -0.000024089    0.000001822   -0.000000842
      7        7          -0.000013677    0.000086921   -0.000031356
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000004238    0.000006958    0.000007798
     10        6          -0.000004921    0.000001702   -0.000008658
     11        6           0.000008782   -0.000014259   -0.000021933
     12        8           0.000011400   -0.000002062    0.000002418
     13        8          -0.000026661   -0.000004839    0.000015044
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000008807    0.000002465   -0.000002015
     16        6           0.000052510    0.000019586    0.000031741
     17        6          -0.000026882    0.000024291    0.000001107
     18        7          -0.000019763   -0.000024747   -0.000017340
     19        6          -0.000016993    0.000028144    0.000024337
     20        7           0.000032891    0.000012752   -0.000073817
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000008684   -0.000002510    0.000006204
     23        6           0.000000597   -0.000013941   -0.000007190
     24        6          -0.000013692    0.000012331   -0.000040866
     25        7          -0.000030662   -0.000007081   -0.000010857
     26        6           0.000004725   -0.000006323   -0.000045556
     27        7           0.000065553    0.000016597    0.000135228
     28        1          -0.000005065    0.000003492   -0.000004230
     29        1           0.000000030    0.000004288   -0.000007074
     30        1          -0.000000675    0.000006558   -0.000002126
     31        1          -0.000003202    0.000006543   -0.000002918
     32        1           0.000000611   -0.000008521    0.000005576
     33        1          -0.000003524    0.000003263    0.000000560
     34        1           0.000001683    0.000000322   -0.000001571
     35        1           0.000005945    0.000002152   -0.000000823
     36        1           0.000000050   -0.000000636    0.000000462
     37        1           0.000002035    0.000000544    0.000002020
     38        1          -0.000001005   -0.000005482    0.000000115
     39        1          -0.000000100   -0.000001803    0.000004472
     40        1          -0.000004465   -0.000000480   -0.000000683
     41        1          -0.000003050   -0.000000486   -0.000000365
     42        1           0.000001576    0.000001257   -0.000004394
     43        1           0.000002897   -0.000000570   -0.000000666
     44        1           0.000000668    0.000004504    0.000000310
     45        1           0.000003592    0.000005030    0.000000454
     46        1          -0.000005180   -0.000002358   -0.000008291
     47        1          -0.000003126    0.000004420    0.000009476
     48        1           0.000001316   -0.000007776    0.000001210
     49        1           0.000003014    0.000002217    0.000000479
     50        1          -0.000001619   -0.000003578    0.000001735
     51        1           0.000001460   -0.000000571    0.000003173
     52        1           0.000001282   -0.000001699    0.000002755
     53        1           0.000001536   -0.000004233    0.000002281
     54        1           0.000005742    0.000004028    0.000001325
     55        1           0.000003255   -0.000001187    0.000003659
     56        1          -0.000001009   -0.000001437    0.000000214
     57        1           0.000003778    0.000000490    0.000003768
     58        1           0.000001219    0.000005365    0.000016899
     59        8           0.000045119   -0.000049879    0.000051458
     60        1          -0.000057414    0.000018312   -0.000002292
     61        1          -0.000003727    0.000001902    0.000032267
     62        6           0.000021207    0.000051746    0.000044229
     63        8          -0.000074195    0.000048468   -0.000058255
     64        7           0.000002216   -0.000067951   -0.000066902
     65        6          -0.000004670    0.000048340    0.000114185
     66        6          -0.000026671    0.000033536   -0.000012712
     67        8           0.000062511   -0.000050826   -0.000048631
     68        7           0.000012221   -0.000023409    0.000004989
     69        1           0.000040275    0.000029715   -0.000029294
     70        1           0.000019926    0.000005666   -0.000034061
     71        1          -0.000004338    0.000025647    0.000033686
     72        1          -0.000014449   -0.000006104    0.000001053
     73        6           0.000014445   -0.000009540    0.000024454
     74        1          -0.000010040    0.000008763    0.000000406
     75        1           0.000003163    0.000002332   -0.000006922
     76        1          -0.000001742    0.000007792   -0.000014314
     77        6           0.000012583    0.000033408    0.000017721
     78        1          -0.000007631   -0.000009482   -0.000007455
     79        1           0.000003249   -0.000006345   -0.000012816
     80        1          -0.000003489   -0.000009595   -0.000010604
     81       29          -0.000021571   -0.000244210   -0.000006244
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000244210 RMS     0.000028292

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000068835 RMS     0.000013696
 Search for a local minimum.
 Step number  42 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   33   34   35   36   37
                                                     38   39   40   41   42
 DE= -9.40D-07 DEPred=-1.04D-06 R= 9.06D-01
 TightC=F SS=  1.41D+00  RLast= 6.03D-02 DXNew= 3.4241D+00 1.8086D-01
 Trust test= 9.06D-01 RLast= 6.03D-02 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
     Eigenvalues ---    0.00018   0.00074   0.00149   0.00222   0.00230
     Eigenvalues ---    0.00230   0.00231   0.00234   0.00307   0.00379
     Eigenvalues ---    0.00430   0.00528   0.00626   0.00695   0.00855
     Eigenvalues ---    0.00873   0.00926   0.01111   0.01264   0.01322
     Eigenvalues ---    0.01373   0.01451   0.01504   0.01568   0.01622
     Eigenvalues ---    0.01794   0.01828   0.01846   0.01864   0.01900
     Eigenvalues ---    0.01997   0.02007   0.02055   0.02102   0.02222
     Eigenvalues ---    0.02260   0.02286   0.02326   0.02398   0.02456
     Eigenvalues ---    0.02651   0.02727   0.02883   0.02984   0.03481
     Eigenvalues ---    0.03541   0.03601   0.03933   0.03982   0.04083
     Eigenvalues ---    0.04169   0.04340   0.04460   0.04605   0.04769
     Eigenvalues ---    0.05148   0.05294   0.05379   0.05381   0.05382
     Eigenvalues ---    0.05385   0.05391   0.05421   0.05477   0.05512
     Eigenvalues ---    0.05522   0.05524   0.05532   0.05652   0.05949
     Eigenvalues ---    0.06331   0.06847   0.07033   0.07449   0.07490
     Eigenvalues ---    0.07529   0.07678   0.08051   0.08201   0.08334
     Eigenvalues ---    0.08869   0.09078   0.09240   0.09452   0.09526
     Eigenvalues ---    0.10106   0.10644   0.10993   0.11839   0.12129
     Eigenvalues ---    0.12515   0.12731   0.12831   0.12946   0.13064
     Eigenvalues ---    0.13144   0.13275   0.13781   0.14922   0.15766
     Eigenvalues ---    0.15896   0.15924   0.15980   0.15988   0.15992
     Eigenvalues ---    0.15994   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16004   0.16005   0.16005   0.16009
     Eigenvalues ---    0.16014   0.16022   0.16031   0.16039   0.16044
     Eigenvalues ---    0.16118   0.16235   0.16335   0.16415   0.16836
     Eigenvalues ---    0.17552   0.18103   0.18666   0.19901   0.21120
     Eigenvalues ---    0.21394   0.21823   0.22181   0.22337   0.22728
     Eigenvalues ---    0.22849   0.22873   0.23065   0.23511   0.23708
     Eigenvalues ---    0.23900   0.24240   0.24661   0.24813   0.25105
     Eigenvalues ---    0.25401   0.25920   0.26323   0.26989   0.27479
     Eigenvalues ---    0.27968   0.28076   0.28183   0.28274   0.29605
     Eigenvalues ---    0.30049   0.30399   0.30927   0.31473   0.31628
     Eigenvalues ---    0.31764   0.33605   0.33658   0.33659   0.33668
     Eigenvalues ---    0.33672   0.33816   0.33838   0.33865   0.33897
     Eigenvalues ---    0.33914   0.33970   0.33981   0.33998   0.34033
     Eigenvalues ---    0.34047   0.34058   0.34087   0.34100   0.34129
     Eigenvalues ---    0.34167   0.34172   0.34178   0.34193   0.34219
     Eigenvalues ---    0.34235   0.34248   0.34251   0.34309   0.34582
     Eigenvalues ---    0.34658   0.35427   0.36069   0.36295   0.36331
     Eigenvalues ---    0.36356   0.36394   0.36437   0.36856   0.39302
     Eigenvalues ---    0.39500   0.40298   0.42370   0.42525   0.42811
     Eigenvalues ---    0.45157   0.45186   0.45383   0.45529   0.45587
     Eigenvalues ---    0.45593   0.45667   0.45816   0.48096   0.48564
     Eigenvalues ---    0.49213   0.49430   0.51268   0.53418   0.54891
     Eigenvalues ---    0.54929   0.55104   0.55572   0.72588   0.78995
     Eigenvalues ---    0.793301000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    42   41   40   39   38
 RFO step:  Lambda=-2.41434317D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.91898   -0.71129   -0.74606    0.50935    0.02901
 Iteration  1 RMS(Cart)=  0.00319009 RMS(Int)=  0.00009049
 Iteration  2 RMS(Cart)=  0.00007194 RMS(Int)=  0.00000727
 Iteration  3 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000727
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599  -0.00001   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00003   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166  -0.00001   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00000   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184  -0.00002   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00001   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00000   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00003   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00001   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00001   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913  -0.00001   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00002   0.00000   0.00000   0.00000  -0.89220
    R1        2.93343   0.00001  -0.00003   0.00005   0.00002   2.93346
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   A148       1.50812  -0.00003  -0.00040  -0.00013  -0.00052   1.50760
   A149       1.47116   0.00001  -0.00062  -0.00044  -0.00110   1.47006
   A150       1.47969   0.00006  -0.00016   0.00024   0.00009   1.47978
   A151       1.30237  -0.00003  -0.00052  -0.00026  -0.00078   1.30159
   A152       3.09487   0.00001   0.00021   0.00022   0.00043   3.09530
   A153       3.67551   0.00002  -0.00042   0.00019  -0.00024   3.67527
   A154       3.31452   0.00001   0.00030  -0.00003   0.00027   3.31479
   A155       3.32979  -0.00001   0.00094  -0.00022   0.00073   3.33051
   A156       3.13493   0.00003  -0.00021   0.00015  -0.00009   3.13485
   A157       3.26183  -0.00003   0.00074   0.00000   0.00075   3.26258
    D1        3.12596   0.00000  -0.00007   0.00007   0.00000   3.12596
    D2        1.02331   0.00000   0.00005   0.00003   0.00008   1.02339
    D3       -1.00386   0.00000   0.00002   0.00005   0.00007  -1.00379
    D4        1.03616   0.00000  -0.00005   0.00008   0.00003   1.03620
    D5       -1.06649   0.00000   0.00007   0.00003   0.00011  -1.06638
    D6       -3.09366   0.00000   0.00004   0.00006   0.00010  -3.09356
    D7       -1.06823   0.00000  -0.00008   0.00009   0.00001  -1.06821
    D8        3.11230   0.00000   0.00005   0.00005   0.00009   3.11240
    D9        1.08514   0.00000   0.00001   0.00007   0.00008   1.08521
   D10       -1.89166   0.00000   0.00061   0.00089   0.00149  -1.89017
   D11        1.21253   0.00000   0.00022   0.00082   0.00104   1.21357
   D12        0.22315   0.00000   0.00049   0.00090   0.00140   0.22455
   D13       -2.95585   0.00000   0.00011   0.00084   0.00095  -2.95490
   D14        2.24493   0.00001   0.00052   0.00091   0.00144   2.24637
   D15       -0.93406   0.00000   0.00014   0.00085   0.00099  -0.93308
   D16        3.10661   0.00000  -0.00037  -0.00006  -0.00044   3.10617
   D17       -0.04153   0.00000  -0.00031  -0.00010  -0.00041  -0.04194
   D18       -0.00250   0.00000  -0.00004  -0.00001  -0.00005  -0.00255
   D19        3.13254   0.00000   0.00002  -0.00004  -0.00002   3.13253
   D20       -3.11331   0.00000   0.00024   0.00010   0.00035  -3.11297
   D21        0.03401   0.00000   0.00020   0.00014   0.00034   0.03435
   D22       -0.00041   0.00000  -0.00006   0.00005   0.00000  -0.00042
   D23       -3.13628   0.00000  -0.00009   0.00009  -0.00001  -3.13628
   D24        0.00454   0.00000   0.00012  -0.00004   0.00008   0.00462
   D25       -3.05423   0.00000   0.00114   0.00084   0.00198  -3.05224
   D26       -3.13102   0.00000   0.00007  -0.00001   0.00005  -3.13097
   D27        0.09340   0.00000   0.00108   0.00087   0.00195   0.09535
   D28        0.00333   0.00000   0.00014  -0.00008   0.00006   0.00339
   D29       -3.13416   0.00000  -0.00006  -0.00004  -0.00011  -3.13427
   D30        3.13917   0.00000   0.00018  -0.00012   0.00006   3.13923
   D31        0.00168   0.00000  -0.00003  -0.00008  -0.00011   0.00157
   D32       -0.00477   0.00000  -0.00016   0.00008  -0.00009  -0.00486
   D33        3.05458   0.00000  -0.00115  -0.00078  -0.00193   3.05264
   D34        3.13261   0.00000   0.00005   0.00004   0.00009   3.13270
   D35       -0.09122   0.00000  -0.00094  -0.00082  -0.00176  -0.09298
   D36        1.69296  -0.00001  -0.00213  -0.00185  -0.00400   1.68896
   D37       -2.95646  -0.00001  -0.00155  -0.00188  -0.00342  -2.95988
   D38        0.06489   0.00003  -0.00229  -0.00188  -0.00417   0.06072
   D39       -2.09138   0.00001   0.02331   0.01363   0.03694  -2.05444
   D40       -1.44198  -0.00004  -0.00192  -0.00200  -0.00391  -1.44588
   D41       -1.34988  -0.00001  -0.00094  -0.00081  -0.00176  -1.35164
   D42        0.28388  -0.00001  -0.00035  -0.00084  -0.00118   0.28270
   D43       -2.97795   0.00003  -0.00109  -0.00084  -0.00193  -2.97988
   D44        1.14897   0.00001   0.02451   0.01467   0.03917   1.18814
   D45        1.79837  -0.00004  -0.00072  -0.00096  -0.00167   1.79670
   D46        1.09349   0.00000   0.00004   0.00020   0.00024   1.09372
   D47       -3.07418   0.00000   0.00002   0.00016   0.00018  -3.07400
   D48       -1.02257   0.00000  -0.00003   0.00017   0.00014  -1.02243
   D49       -1.01079   0.00000   0.00001   0.00023   0.00023  -1.01056
   D50        1.10473   0.00000  -0.00002   0.00019   0.00018   1.10491
   D51       -3.12684   0.00000  -0.00006   0.00020   0.00014  -3.12671
   D52       -3.09966   0.00000   0.00003   0.00021   0.00023  -3.09943
   D53       -0.98414   0.00000   0.00000   0.00017   0.00017  -0.98396
   D54        1.06747   0.00000  -0.00004   0.00018   0.00014   1.06761
   D55       -1.05381   0.00000   0.00024   0.00001   0.00025  -1.05356
   D56        1.06611   0.00000   0.00032  -0.00008   0.00024   1.06635
   D57       -3.13324   0.00000   0.00029  -0.00001   0.00028  -3.13296
   D58        3.10207   0.00000   0.00022   0.00005   0.00027   3.10234
   D59       -1.06119   0.00000   0.00030  -0.00004   0.00026  -1.06094
   D60        1.02264   0.00000   0.00027   0.00003   0.00030   1.02294
   D61        1.07196   0.00000   0.00030   0.00004   0.00034   1.07231
   D62       -3.09130   0.00000   0.00038  -0.00005   0.00033  -3.09097
   D63       -1.00747   0.00000   0.00035   0.00002   0.00037  -1.00709
   D64       -0.98753  -0.00001  -0.00083  -0.00149  -0.00232  -0.98985
   D65        2.10871   0.00000  -0.00101  -0.00151  -0.00252   2.10619
   D66       -3.12616   0.00000  -0.00088  -0.00135  -0.00223  -3.12839
   D67       -0.02993   0.00000  -0.00106  -0.00136  -0.00242  -0.03235
   D68        1.10006   0.00000  -0.00094  -0.00148  -0.00242   1.09764
   D69       -2.08689   0.00000  -0.00113  -0.00149  -0.00262  -2.08951
   D70       -2.99238  -0.00002  -0.00041   0.00011  -0.00030  -2.99268
   D71        0.10432  -0.00001  -0.00059   0.00010  -0.00050   0.10383
   D72       -0.02810  -0.00002  -0.00034   0.00019  -0.00015  -0.02826
   D73        2.30978   0.00001  -0.00091   0.00073  -0.00018   2.30960
   D74       -1.05858   0.00000   0.00008   0.00019   0.00028  -1.05831
   D75        1.07195   0.00000   0.00009   0.00019   0.00028   1.07223
   D76        3.09415   0.00000   0.00011   0.00019   0.00030   3.09445
   D77       -3.13990   0.00000   0.00004   0.00018   0.00022  -3.13968
   D78       -1.00937   0.00000   0.00005   0.00018   0.00023  -1.00915
   D79        1.01283   0.00000   0.00007   0.00018   0.00024   1.01308
   D80        1.05187   0.00000   0.00008   0.00020   0.00028   1.05214
   D81       -3.10079   0.00000   0.00008   0.00020   0.00028  -3.10051
   D82       -1.07858   0.00000   0.00010   0.00020   0.00030  -1.07828
   D83        0.24275   0.00002  -0.00145  -0.00038  -0.00182   0.24093
   D84       -2.91435   0.00001  -0.00115  -0.00025  -0.00141  -2.91576
   D85       -1.88402   0.00001  -0.00144  -0.00040  -0.00184  -1.88586
   D86        1.24207   0.00001  -0.00115  -0.00028  -0.00143   1.24064
   D87        2.37150   0.00001  -0.00145  -0.00040  -0.00185   2.36965
   D88       -0.78560   0.00001  -0.00115  -0.00028  -0.00143  -0.78703
   D89        3.13131   0.00001   0.00028  -0.00007   0.00020   3.13151
   D90        0.01720   0.00000   0.00038   0.00011   0.00048   0.01768
   D91        0.00318   0.00001   0.00002  -0.00018  -0.00016   0.00303
   D92       -3.11092   0.00000   0.00012   0.00000   0.00012  -3.11081
   D93       -3.13182   0.00000  -0.00018   0.00000  -0.00018  -3.13199
   D94       -0.00447   0.00000  -0.00010  -0.00004  -0.00015  -0.00462
   D95       -0.00204  -0.00001   0.00004   0.00009   0.00014  -0.00191
   D96        3.12530   0.00000   0.00012   0.00005   0.00017   3.12547
   D97       -0.00322  -0.00001  -0.00007   0.00020   0.00012  -0.00310
   D98       -3.14071   0.00000  -0.00025  -0.00017  -0.00042  -3.14112
   D99        3.11328   0.00000  -0.00017   0.00004  -0.00013   3.11315
   D100      -0.02421   0.00001  -0.00034  -0.00033  -0.00067  -0.02488
   D101       0.00011   0.00000  -0.00009   0.00003  -0.00007   0.00005
   D102      -3.12774   0.00000  -0.00048   0.00012  -0.00037  -3.12810
   D103      -3.12727   0.00000  -0.00017   0.00007  -0.00010  -3.12737
   D104       0.02806   0.00000  -0.00056   0.00016  -0.00040   0.02767
   D105       0.00187   0.00000   0.00010  -0.00013  -0.00003   0.00184
   D106       3.13935  -0.00001   0.00028   0.00023   0.00051   3.13985
   D107       3.12993   0.00000   0.00049  -0.00023   0.00026   3.13019
   D108      -0.01578   0.00000   0.00067   0.00014   0.00080  -0.01498
   D109      -0.00433   0.00001   0.00051   0.00053   0.00107  -0.00326
   D110      -1.62912   0.00000  -0.00005   0.00038   0.00032  -1.62880
   D111       1.71439   0.00000   0.00054   0.00041   0.00095   1.71534
   D112      -3.10428   0.00003  -0.00006  -0.00002  -0.00012  -3.10440
   D113      -3.14105   0.00002   0.00030   0.00010   0.00043  -3.14062
   D114       1.51734   0.00001  -0.00027  -0.00005  -0.00032   1.51703
   D115      -1.42233   0.00001   0.00033  -0.00002   0.00031  -1.42203
   D116       0.04219   0.00004  -0.00028  -0.00045  -0.00077   0.04142
   D117      -1.06145   0.00000  -0.00001   0.00006   0.00005  -1.06140
   D118       3.09363   0.00000  -0.00012   0.00000  -0.00012   3.09351
   D119       1.06581   0.00000  -0.00011   0.00001  -0.00010   1.06571
   D120       1.04981   0.00000   0.00001   0.00006   0.00007   1.04988
   D121      -1.07830   0.00000  -0.00010   0.00000  -0.00010  -1.07840
   D122      -3.10612   0.00000  -0.00008   0.00000  -0.00008  -3.10620
   D123       3.13824   0.00000   0.00004   0.00005   0.00010   3.13834
   D124       1.01013   0.00000  -0.00007  -0.00001  -0.00007   1.01006
   D125      -1.01769   0.00000  -0.00006   0.00000  -0.00005  -1.01774
   D126       0.11490   0.00000   0.00022  -0.00014   0.00008   0.11498
   D127      -3.02844   0.00000  -0.00005  -0.00045  -0.00050  -3.02893
   D128       2.23795   0.00000   0.00033  -0.00007   0.00026   2.23821
   D129      -0.90538   0.00000   0.00006  -0.00039  -0.00032  -0.90571
   D130      -2.00606   0.00000   0.00034  -0.00009   0.00025  -2.00581
   D131       1.13379   0.00000   0.00007  -0.00040  -0.00033   1.13346
   D132      -3.13898   0.00000  -0.00020  -0.00022  -0.00042  -3.13940
   D133       0.01844  -0.00001  -0.00030  -0.00020  -0.00050   0.01794
   D134       0.00410   0.00000   0.00003   0.00004   0.00008   0.00418
   D135      -3.12166  -0.00001  -0.00008   0.00007  -0.00001  -3.12167
   D136       3.13882   0.00000   0.00034   0.00014   0.00048   3.13930
   D137       0.00014   0.00000   0.00010   0.00010   0.00020   0.00034
   D138      -0.00414   0.00000   0.00013  -0.00010   0.00003  -0.00411
   D139       3.14037   0.00000  -0.00011  -0.00014  -0.00025   3.14012
   D140      -0.00259   0.00000  -0.00018   0.00003  -0.00015  -0.00274
   D141       3.08265  -0.00002   0.00083  -0.00009   0.00073   3.08338
   D142       3.12452   0.00001  -0.00008   0.00001  -0.00008   3.12444
   D143      -0.07343  -0.00002   0.00092  -0.00011   0.00080  -0.07262
   D144       0.00271   0.00000  -0.00025   0.00012  -0.00012   0.00258
   D145      -3.13523   0.00000   0.00011  -0.00003   0.00008  -3.13515
   D146       3.14139   0.00000  -0.00001   0.00017   0.00016   3.14154
   D147       0.00345   0.00000   0.00035   0.00001   0.00036   0.00381
   D148      -0.00010   0.00000   0.00026  -0.00009   0.00017   0.00007
   D149      -3.08457   0.00002  -0.00071   0.00001  -0.00070  -3.08526
   D150       3.13789   0.00000  -0.00010   0.00006  -0.00003   3.13786
   D151       0.05343   0.00002  -0.00107   0.00017  -0.00090   0.05253
   D152      -1.40774   0.00001  -0.00113  -0.00048  -0.00163  -1.40936
   D153       0.48423   0.00003   0.00011   0.00050   0.00061   0.48484
   D154       1.78507   0.00004   0.00101   0.00058   0.00161   1.78668
   D155       3.09121   0.00001   0.00051   0.00032   0.00084   3.09205
   D156       1.66661  -0.00001   0.00004  -0.00062  -0.00060   1.66602
   D157      -2.72460   0.00000   0.00128   0.00036   0.00164  -2.72296
   D158      -1.42377   0.00001   0.00218   0.00045   0.00264  -1.42113
   D159      -0.11763  -0.00001   0.00168   0.00018   0.00187  -0.11575
   D160       1.88611   0.00000   0.00020   0.00199   0.00220   1.88831
   D161      -0.00817  -0.00001  -0.00100   0.00102   0.00002  -0.00815
   D162      -1.31167  -0.00003  -0.00191   0.00098  -0.00094  -1.31261
   D163      -2.62098   0.00000  -0.00145   0.00123  -0.00022  -2.62121
   D164      -0.45577   0.00001   0.00132   0.00141   0.00274  -0.45302
   D165      -2.35004   0.00000   0.00012   0.00044   0.00056  -2.34948
   D166       2.62964  -0.00002  -0.00079   0.00040  -0.00040   2.62924
   D167       1.32033   0.00002  -0.00033   0.00065   0.00032   1.32064
   D168       0.89667  -0.00001   0.00037   0.00068   0.00106   0.89773
   D169      -2.26375   0.00001   0.00055   0.00048   0.00104  -2.26271
   D170       0.03285   0.00004  -0.00037  -0.00010  -0.00047   0.03239
   D171      -3.12224   0.00002  -0.00075  -0.00041  -0.00116  -3.12340
   D172      -3.09093   0.00002  -0.00054   0.00009  -0.00045  -3.09138
   D173       0.03716   0.00000  -0.00092  -0.00022  -0.00114   0.03602
   D174      -1.12997  -0.00001   0.00040   0.00130   0.00170  -1.12827
   D175       0.91137   0.00000   0.00038   0.00130   0.00169   0.91306
   D176       3.03867  -0.00002   0.00033   0.00122   0.00155   3.04023
   D177       1.99385   0.00001   0.00057   0.00111   0.00168   1.99553
   D178      -2.24800   0.00002   0.00055   0.00111   0.00167  -2.24633
   D179      -0.12070   0.00000   0.00050   0.00103   0.00153  -0.11917
   D180       0.41800  -0.00002  -0.02503  -0.01645  -0.04147   0.37653
   D181       2.92883   0.00000   0.00026  -0.00110  -0.00086   2.92797
   D182       1.28604  -0.00001  -0.00004  -0.00088  -0.00093   1.28511
   D183      -1.74490  -0.00005   0.00031  -0.00106  -0.00077  -1.74567
   D184      -0.24148   0.00001   0.00035  -0.00067  -0.00032  -0.24180
   D185      -1.77250   0.00002   0.00193   0.00038   0.00232  -1.77018
   D186       0.26099   0.00001   0.00191   0.00042   0.00233   0.26332
   D187       2.32810   0.00002   0.00199   0.00046   0.00245   2.33056
   D188       1.38259   0.00004   0.00231   0.00070   0.00301   1.38559
   D189      -2.86711   0.00003   0.00229   0.00073   0.00303  -2.86408
   D190      -0.80000   0.00003   0.00237   0.00078   0.00315  -0.79685
   D191       0.78751   0.00000  -0.00123  -0.00073  -0.00195   0.78556
   D192      -2.39461   0.00000  -0.00104  -0.00131  -0.00235  -2.39695
   D193      -1.27620   0.00001  -0.00154  -0.00063  -0.00217  -1.27836
   D194       1.82487   0.00001  -0.00135  -0.00121  -0.00256   1.82231
   D195       2.95804  -0.00001  -0.00114  -0.00086  -0.00200   2.95605
   D196      -0.22407  -0.00001  -0.00095  -0.00144  -0.00240  -0.22647
   D197       1.26147   0.00002   0.00114   0.00058   0.00172   1.26319
   D198      -1.83691   0.00002   0.00095   0.00120   0.00215  -1.83475
   D199      -0.00326  -0.00002   0.00064  -0.00019   0.00045  -0.00280
   D200      -2.96604  -0.00002  -0.00023   0.00014  -0.00009  -2.96612
   D201       3.09702  -0.00001   0.00083  -0.00078   0.00005   3.09707
   D202       0.13424  -0.00001  -0.00004  -0.00045  -0.00049   0.13375
   D203       1.95769   0.00002  -0.00131  -0.00045  -0.00181   1.95588
   D204      -2.73148   0.00002  -0.00096  -0.00031  -0.00129  -2.73277
   D205       0.26628   0.00000  -0.00135  -0.00040  -0.00177   0.26451
   D206      -1.22596   0.00000  -0.00078   0.00010  -0.00066  -1.22662
   D207      -2.28847  -0.00001  -0.00021  -0.00013  -0.00034  -2.28881
   D208      -0.19903  -0.00001  -0.00026  -0.00011  -0.00037  -0.19940
   D209       1.87964   0.00001  -0.00024  -0.00007  -0.00031   1.87933
   D210       1.03011  -0.00001  -0.00108   0.00020  -0.00089   1.02922
   D211       3.11956  -0.00001  -0.00113   0.00021  -0.00092   3.11864
   D212      -1.08496   0.00000  -0.00112   0.00026  -0.00086  -1.08582
         Item               Value     Threshold  Converged?
 Maximum Force            0.000069     0.000450     YES
 RMS     Force            0.000014     0.000300     YES
 Maximum Displacement     0.015591     0.001800     NO 
 RMS     Displacement     0.003228     0.001200     NO 
 Predicted change in Energy=-9.132608D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.597357    3.265053   -2.281255
      2          6           0        4.061717    1.939699   -2.886417
      3          6           0        2.664755    1.603033   -2.444147
      4          6           0        2.168335    0.631716   -1.586441
      5          7           0        1.537698    2.333142   -2.853313
      6          6           0        0.424778    1.796968   -2.248841
      7          7           0        0.774829    0.763947   -1.469446
      8          6           0        5.409753    0.795712    0.706181
      9          6           0        5.906998   -0.354047    1.608979
     10          6           0        5.291766   -1.728428    1.236297
     11          6           0        3.778507   -1.693326    1.368305
     12          8           0        3.192467   -1.381386    2.438587
     13          8           0        3.093778   -1.970407    0.227819
     14          6           0        0.098534    4.821995    3.047579
     15          6           0       -0.551096    3.696372    3.881473
     16          6           0       -0.804252    2.442193    3.086595
     17          6           0       -0.357181    2.013825    1.846053
     18          7           0       -1.615905    1.394808    3.553989
     19          6           0       -1.643901    0.389978    2.617078
     20          7           0       -0.887355    0.744015    1.569385
     21          6           0       -4.382095    4.130540   -0.958258
     22          6           0       -4.801394    2.924204   -1.826655
     23          6           0       -3.851394    1.768952   -1.669999
     24          6           0       -2.780442    1.588072   -0.812104
     25          7           0       -3.904629    0.588477   -2.431270
     26          6           0       -2.889827   -0.247459   -2.027748
     27          7           0       -2.195447    0.338524   -1.046849
     28          1           0        5.621932    3.452233   -2.623718
     29          1           0        4.605598    3.215812   -1.186730
     30          1           0        3.983630    4.125476   -2.580013
     31          1           0        4.718679    1.115740   -2.588035
     32          1           0        4.108697    1.993459   -3.984181
     33          1           0        2.710809   -0.139235   -1.062606
     34          1           0        1.545348    3.118871   -3.490938
     35          1           0       -0.576046    2.167171   -2.397513
     36          1           0        4.326547    0.939139    0.809216
     37          1           0        5.632423    0.588937   -0.350128
     38          1           0        5.901276    1.739539    0.976317
     39          1           0        7.000711   -0.431928    1.540344
     40          1           0        5.660534   -0.132788    2.654971
     41          1           0        5.557436   -2.013168    0.212898
     42          1           0        5.680672   -2.493934    1.921006
     43          1           0        1.072333    4.509268    2.651152
     44          1           0        0.262435    5.707661    3.671305
     45          1           0       -0.541210    5.112904    2.205110
     46          1           0        0.098722    3.462576    4.738037
     47          1           0       -1.500581    4.059701    4.302613
     48          1           0        0.311164    2.507437    1.160084
     49          1           0       -2.094663    1.375613    4.445782
     50          1           0       -2.194786   -0.536252    2.695117
     51          1           0       -4.374889    3.868402    0.106602
     52          1           0       -3.383302    4.490457   -1.233928
     53          1           0       -5.087433    4.957811   -1.093184
     54          1           0       -4.846784    3.231603   -2.882115
     55          1           0       -5.819399    2.612765   -1.549063
     56          1           0       -2.407784    2.250217   -0.050852
     57          1           0       -4.577806    0.385952   -3.159780
     58          1           0       -2.675167   -1.222094   -2.432936
     59          8           0        0.791591   -1.395281    0.763741
     60          1           0        0.946958   -1.129800    1.695721
     61          1           0        2.005406   -1.769023    0.385409
     62          6           0       -3.257246   -3.217881    1.087140
     63          8           0       -2.780753   -2.277684    1.777850
     64          7           0       -2.454049   -4.081547    0.377208
     65          6           0       -0.996162   -4.001556    0.399976
     66          6           0       -0.397947   -3.327363   -0.841690
     67          8           0       -0.896931   -2.247098   -1.308441
     68          7           0        0.699874   -3.912673   -1.368475
     69          1           0       -0.700465   -3.366920    1.243143
     70          1           0       -0.571565   -5.002196    0.548415
     71          1           0       -2.891197   -4.809929   -0.174132
     72          1           0        1.060410   -4.748075   -0.918968
     73          6           0        1.534483   -3.302534   -2.419167
     74          1           0        1.713312   -4.023852   -3.224031
     75          1           0        1.005564   -2.435249   -2.818620
     76          1           0        2.487183   -2.977127   -1.986528
     77          6           0       -4.753072   -3.478491    1.009281
     78          1           0       -5.117153   -3.770481    2.001187
     79          1           0       -5.265456   -2.550845    0.733811
     80          1           0       -5.020565   -4.262802    0.293146
     81         29           0       -0.554610   -0.376635   -0.140404
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0940660      0.0735190      0.0624535
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5141.4661005762 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33901 LenP2D=  122884.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000238   -0.000020   -0.000326 Ang=   0.05 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47929456     A.U. after   16 cycles
            NFock= 16  Conv=0.11D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33901 LenP2D=  122884.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000006834    0.000018422    0.000001248
      3        6          -0.000002158   -0.000008473   -0.000001981
      4        6          -0.000017070    0.000011289    0.000024682
      5        7           0.000010235    0.000017885   -0.000003460
      6        6          -0.000021174   -0.000018918    0.000000927
      7        7           0.000012858    0.000077955   -0.000001727
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000024    0.000013283    0.000011256
     10        6          -0.000013299    0.000002851   -0.000007321
     11        6           0.000019136   -0.000031278   -0.000007894
     12        8           0.000000893    0.000003681   -0.000002181
     13        8          -0.000013071    0.000002066    0.000010742
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000003510    0.000008095    0.000005060
     16        6           0.000059462   -0.000008325    0.000013124
     17        6          -0.000047815    0.000032547    0.000012357
     18        7          -0.000025969   -0.000014136   -0.000026813
     19        6          -0.000011928    0.000036243    0.000052292
     20        7           0.000069551   -0.000017875   -0.000041668
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000002648    0.000001014    0.000012135
     23        6           0.000007115   -0.000012455    0.000014773
     24        6          -0.000016303    0.000000584   -0.000065386
     25        7          -0.000027426    0.000007817   -0.000002905
     26        6          -0.000000676   -0.000001489   -0.000085990
     27        7           0.000062529   -0.000027428    0.000176017
     28        1          -0.000000194    0.000006304   -0.000003231
     29        1           0.000001447    0.000004051   -0.000006075
     30        1           0.000002497    0.000007343   -0.000001718
     31        1          -0.000002498    0.000004475   -0.000003185
     32        1           0.000003210   -0.000011056    0.000003910
     33        1          -0.000001409    0.000004640   -0.000003107
     34        1           0.000001859    0.000001901   -0.000004589
     35        1           0.000003570    0.000002859    0.000000473
     36        1           0.000000416   -0.000000586    0.000001627
     37        1           0.000001636    0.000002389    0.000002589
     38        1           0.000000641   -0.000005117   -0.000000939
     39        1          -0.000000402   -0.000003731    0.000004947
     40        1          -0.000004155    0.000000476   -0.000002608
     41        1          -0.000001460   -0.000000487   -0.000000219
     42        1           0.000002827    0.000003498   -0.000006945
     43        1          -0.000000189   -0.000002506    0.000001353
     44        1          -0.000002417    0.000004503    0.000002049
     45        1           0.000002293    0.000009312    0.000002738
     46        1          -0.000008371   -0.000002809   -0.000011763
     47        1          -0.000003618    0.000003432    0.000009587
     48        1           0.000004218   -0.000012722   -0.000001044
     49        1          -0.000002198    0.000007455    0.000001003
     50        1           0.000005055   -0.000002273   -0.000006430
     51        1          -0.000000242   -0.000000277    0.000000333
     52        1          -0.000000436   -0.000002230    0.000001921
     53        1          -0.000000768   -0.000002950    0.000000407
     54        1           0.000000305    0.000000570    0.000000174
     55        1           0.000004976    0.000000995   -0.000002884
     56        1          -0.000008789   -0.000001655    0.000003557
     57        1           0.000001983   -0.000002045    0.000001671
     58        1          -0.000000823    0.000007129    0.000020169
     59        8          -0.000015809   -0.000026709    0.000014097
     60        1          -0.000002818   -0.000005368    0.000009992
     61        1           0.000002950    0.000005578    0.000017140
     62        6           0.000047329    0.000150103   -0.000001907
     63        8          -0.000101069   -0.000032405   -0.000023141
     64        7           0.000102925   -0.000101620   -0.000007291
     65        6          -0.000098149    0.000032744    0.000079576
     66        6          -0.000044149    0.000054444    0.000032201
     67        8           0.000074281   -0.000065009   -0.000029095
     68        7           0.000007983   -0.000005642   -0.000036540
     69        1           0.000055386    0.000015682   -0.000031968
     70        1           0.000028272    0.000003940   -0.000025102
     71        1          -0.000014350    0.000012894    0.000007376
     72        1          -0.000017130   -0.000007383    0.000011073
     73        6           0.000038145   -0.000010050    0.000039923
     74        1          -0.000015405    0.000007673   -0.000001474
     75        1          -0.000002534    0.000000398   -0.000002493
     76        1          -0.000009992    0.000011515   -0.000021594
     77        6          -0.000009649    0.000018244    0.000016243
     78        1          -0.000009651   -0.000006161   -0.000008821
     79        1           0.000001870   -0.000002723   -0.000011306
     80        1           0.000000722   -0.000005681   -0.000009494
     81       29          -0.000059390   -0.000116573   -0.000088041
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000176017 RMS     0.000029631

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000096623 RMS     0.000013790
 Search for a local minimum.
 Step number  43 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   34   35   36   37   38
                                                     39   40   41   42   43
 DE= -9.98D-07 DEPred=-9.13D-07 R= 1.09D+00
 Trust test= 1.09D+00 RLast= 7.05D-02 DXMaxT set to 2.04D+00
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0
     Eigenvalues ---    0.00014   0.00072   0.00148   0.00220   0.00230
     Eigenvalues ---    0.00230   0.00231   0.00233   0.00308   0.00367
     Eigenvalues ---    0.00401   0.00526   0.00625   0.00690   0.00769
     Eigenvalues ---    0.00867   0.00950   0.01096   0.01283   0.01316
     Eigenvalues ---    0.01375   0.01456   0.01501   0.01559   0.01612
     Eigenvalues ---    0.01789   0.01828   0.01847   0.01866   0.01905
     Eigenvalues ---    0.01989   0.02005   0.02056   0.02115   0.02253
     Eigenvalues ---    0.02261   0.02291   0.02308   0.02387   0.02448
     Eigenvalues ---    0.02652   0.02742   0.02887   0.02994   0.03482
     Eigenvalues ---    0.03552   0.03634   0.03935   0.04001   0.04086
     Eigenvalues ---    0.04171   0.04363   0.04496   0.04604   0.04775
     Eigenvalues ---    0.05154   0.05297   0.05377   0.05381   0.05382
     Eigenvalues ---    0.05383   0.05391   0.05421   0.05478   0.05511
     Eigenvalues ---    0.05521   0.05525   0.05532   0.05677   0.05965
     Eigenvalues ---    0.06360   0.06846   0.07009   0.07443   0.07459
     Eigenvalues ---    0.07513   0.07678   0.08118   0.08155   0.08324
     Eigenvalues ---    0.08848   0.09075   0.09243   0.09452   0.09526
     Eigenvalues ---    0.10548   0.10692   0.10851   0.11860   0.12100
     Eigenvalues ---    0.12494   0.12690   0.12806   0.12913   0.13025
     Eigenvalues ---    0.13156   0.13322   0.13864   0.14959   0.15743
     Eigenvalues ---    0.15899   0.15923   0.15980   0.15986   0.15990
     Eigenvalues ---    0.15995   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16004   0.16004   0.16005   0.16005   0.16010
     Eigenvalues ---    0.16014   0.16020   0.16032   0.16036   0.16042
     Eigenvalues ---    0.16133   0.16235   0.16410   0.16511   0.16773
     Eigenvalues ---    0.17311   0.18073   0.18655   0.19811   0.21139
     Eigenvalues ---    0.21363   0.21756   0.22154   0.22346   0.22661
     Eigenvalues ---    0.22824   0.22872   0.23110   0.23514   0.23707
     Eigenvalues ---    0.23884   0.24231   0.24604   0.24830   0.25092
     Eigenvalues ---    0.25461   0.25906   0.26313   0.26984   0.27463
     Eigenvalues ---    0.27796   0.28081   0.28093   0.28210   0.29574
     Eigenvalues ---    0.30036   0.30452   0.30975   0.31476   0.31593
     Eigenvalues ---    0.31761   0.33606   0.33658   0.33659   0.33668
     Eigenvalues ---    0.33672   0.33816   0.33838   0.33864   0.33897
     Eigenvalues ---    0.33914   0.33970   0.33982   0.33998   0.34033
     Eigenvalues ---    0.34049   0.34068   0.34088   0.34100   0.34131
     Eigenvalues ---    0.34167   0.34171   0.34179   0.34192   0.34216
     Eigenvalues ---    0.34235   0.34244   0.34255   0.34308   0.34653
     Eigenvalues ---    0.34858   0.35455   0.36069   0.36298   0.36325
     Eigenvalues ---    0.36361   0.36387   0.36493   0.36593   0.39263
     Eigenvalues ---    0.39490   0.40268   0.42365   0.42510   0.42797
     Eigenvalues ---    0.45148   0.45188   0.45382   0.45528   0.45587
     Eigenvalues ---    0.45593   0.45667   0.45784   0.48546   0.48729
     Eigenvalues ---    0.49177   0.49658   0.51269   0.53390   0.54916
     Eigenvalues ---    0.54975   0.55040   0.55689   0.72393   0.79303
     Eigenvalues ---    0.800021000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    43   42   41   40   39
 RFO step:  Lambda=-2.11649875D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.80624   -0.66216   -0.69902    0.57609   -0.02115
 Iteration  1 RMS(Cart)=  0.00309286 RMS(Int)=  0.00005722
 Iteration  2 RMS(Cart)=  0.00004179 RMS(Int)=  0.00000184
 Iteration  3 RMS(Cart)=  0.00000145 RMS(Int)=  0.00000184
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000184
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00001   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00003   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166  -0.00001   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00000   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184  -0.00001   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00001   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00000   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00003   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00001   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00000   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913  -0.00001   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00001   0.00000   0.00000   0.00000  -0.89220
    R1        2.93346   0.00002   0.00004   0.00004   0.00008   2.93354
    R2        2.07188   0.00000   0.00002  -0.00001   0.00001   2.07189
    R3        2.07050  -0.00001   0.00000   0.00000  -0.00001   2.07050
    R4        2.07547   0.00000  -0.00001   0.00000  -0.00002   2.07545
    R5        2.84117   0.00000   0.00001   0.00000   0.00001   2.84118
    R6        2.06969   0.00000   0.00000   0.00000   0.00000   2.06969
    R7        2.07886   0.00000  -0.00001   0.00000  -0.00001   2.07885
    R8        2.62226   0.00001   0.00003  -0.00001   0.00002   2.62228
    R9        2.65285   0.00000  -0.00003   0.00002  -0.00001   2.65284
   R10        2.65440   0.00002  -0.00001   0.00002   0.00000   2.65440
   R11        2.03797   0.00000  -0.00003   0.00000  -0.00003   2.03794
   R12        2.59895  -0.00001   0.00001  -0.00002  -0.00001   2.59894
   R13        1.91226   0.00000   0.00000   0.00000   0.00001   1.91227
   R14        2.53331   0.00000  -0.00003   0.00002  -0.00001   2.53329
   R15        2.03600   0.00000   0.00002  -0.00001   0.00001   2.03601
   R16        4.15512  -0.00005  -0.00039  -0.00069  -0.00108   4.15404
   R17        2.91792   0.00000  -0.00001   0.00001   0.00000   2.91792
   R18        2.07399   0.00000  -0.00001   0.00000   0.00000   2.07399
   R19        2.07709   0.00000  -0.00001   0.00000  -0.00001   2.07708
   R20        2.07472   0.00000   0.00001   0.00000   0.00001   2.07473
   R21        2.93141  -0.00001   0.00003   0.00002   0.00005   2.93146
   R22        2.07611   0.00000   0.00000   0.00000   0.00000   2.07610
   R23        2.07337   0.00000   0.00001   0.00000   0.00001   2.07337
   R24        2.87127   0.00001  -0.00006   0.00000  -0.00006   2.87121
   R25        2.06923   0.00000   0.00000   0.00000  -0.00001   2.06922
   R26        2.07532   0.00000  -0.00002  -0.00001  -0.00003   2.07529
   R27        2.38004   0.00000   0.00005   0.00001   0.00006   2.38011
   R28        2.56776  -0.00002  -0.00004  -0.00002  -0.00006   2.56770
   R29        2.11273   0.00000   0.00004   0.00019   0.00023   2.11296
   R30        2.91804   0.00002   0.00003   0.00001   0.00004   2.91808
   R31        2.07288   0.00000  -0.00001   0.00000  -0.00001   2.07287
   R32        2.07035   0.00000  -0.00001   0.00000  -0.00001   2.07034
   R33        2.07324   0.00000   0.00001  -0.00001   0.00000   2.07324
   R34        2.84646   0.00001   0.00001  -0.00001   0.00001   2.84647
   R35        2.07924   0.00000   0.00000   0.00000   0.00000   2.07923
   R36        2.07946   0.00000   0.00001   0.00000   0.00000   2.07947
   R37        2.62006   0.00000   0.00000  -0.00001  -0.00001   2.62005
   R38        2.65522  -0.00002  -0.00005   0.00000  -0.00004   2.65518
   R39        2.65239   0.00000  -0.00003   0.00001  -0.00002   2.65237
   R40        2.03608   0.00000   0.00000   0.00001   0.00001   2.03609
   R41        2.59676   0.00000   0.00004  -0.00002   0.00002   2.59677
   R42        1.91308   0.00000   0.00000   0.00000   0.00000   1.91308
   R43        2.53207   0.00003  -0.00002   0.00003   0.00001   2.53207
   R44        2.04184   0.00000  -0.00001   0.00003   0.00002   2.04186
   R45        3.91404  -0.00001  -0.00103  -0.00018  -0.00121   3.91283
   R46        2.91849  -0.00001  -0.00003  -0.00001  -0.00004   2.91845
   R47        2.07241   0.00000   0.00001   0.00000   0.00001   2.07242
   R48        2.07278   0.00000  -0.00001   0.00001   0.00000   2.07278
   R49        2.07016   0.00000   0.00001  -0.00001   0.00001   2.07017
   R50        2.84192  -0.00001  -0.00001   0.00000  -0.00001   2.84191
   R51        2.07917   0.00000  -0.00001   0.00000  -0.00001   2.07916
   R52        2.07903   0.00000   0.00001   0.00000   0.00002   2.07905
   R53        2.61551   0.00000   0.00001   0.00000   0.00001   2.61551
   R54        2.65632   0.00001  -0.00002   0.00002   0.00001   2.65632
   R55        2.64474  -0.00002   0.00000   0.00000   0.00000   2.64473
   R56        2.03250   0.00001   0.00000   0.00001   0.00001   2.03251
   R57        2.59893  -0.00001  -0.00001  -0.00002  -0.00003   2.59890
   R58        1.91312   0.00000   0.00000   0.00000   0.00000   1.91312
   R59        2.52666   0.00003   0.00001   0.00004   0.00005   2.52671
   R60        2.03545   0.00000  -0.00001   0.00000  -0.00001   2.03544
   R61        3.79145   0.00000  -0.00003   0.00006   0.00003   3.79148
   R62        1.85464   0.00001   0.00003   0.00002   0.00005   1.85468
   R63        2.50427  -0.00001   0.00008  -0.00036  -0.00028   2.50399
   R64        3.61890   0.00001  -0.00001  -0.00007  -0.00008   3.61882
   R65        2.38143   0.00010  -0.00008   0.00008   0.00000   2.38143
   R66        2.60141  -0.00008   0.00007  -0.00006   0.00001   2.60142
   R67        2.87305  -0.00002   0.00009  -0.00007   0.00002   2.87307
   R68        6.61388   0.00000  -0.00214   0.00427   0.00214   6.61601
   R69        2.75949   0.00004  -0.00019   0.00008  -0.00012   2.75937
   R70        1.91377   0.00000  -0.00002   0.00000  -0.00002   1.91376
   R71        2.89944   0.00003   0.00022  -0.00005   0.00017   2.89961
   R72        2.07107  -0.00005   0.00001  -0.00005  -0.00004   2.07102
   R73        2.07319  -0.00001  -0.00002   0.00000  -0.00001   2.07318
   R74        2.41546   0.00009  -0.00006   0.00004  -0.00002   2.41544
   R75        2.55309   0.00000   0.00003   0.00002   0.00005   2.55314
   R76        4.21715   0.00003   0.00198   0.00017   0.00215   4.21930
   R77        1.91781   0.00000  -0.00001   0.00001   0.00000   1.91781
   R78        2.78553  -0.00002  -0.00001  -0.00003  -0.00004   2.78549
   R79        2.07017   0.00001   0.00001   0.00001   0.00002   2.07018
   R80        2.06275   0.00000   0.00000  -0.00001  -0.00001   2.06274
   R81        2.07070   0.00000  -0.00002   0.00001  -0.00001   2.07069
   R82        2.07155  -0.00001  -0.00002  -0.00002  -0.00003   2.07151
   R83        2.06919   0.00001   0.00002   0.00001   0.00003   2.06922
   R84        2.06970   0.00000  -0.00001   0.00001   0.00000   2.06970
    A1        1.92458  -0.00001  -0.00002  -0.00002  -0.00004   1.92454
    A2        1.93228   0.00000  -0.00002  -0.00001  -0.00003   1.93225
    A3        1.94982  -0.00001   0.00000  -0.00003  -0.00003   1.94978
    A4        1.88880   0.00001  -0.00001   0.00002   0.00001   1.88881
    A5        1.87914   0.00001   0.00001   0.00005   0.00006   1.87920
    A6        1.88720   0.00001   0.00003   0.00001   0.00004   1.88724
    A7        1.97917   0.00000  -0.00002   0.00000  -0.00002   1.97915
    A8        1.90618   0.00000  -0.00004  -0.00001  -0.00004   1.90614
    A9        1.90982  -0.00001   0.00002  -0.00002   0.00000   1.90982
   A10        1.88466   0.00000  -0.00002   0.00004   0.00002   1.88468
   A11        1.92215   0.00000   0.00004  -0.00003   0.00001   1.92216
   A12        1.85773   0.00000   0.00001   0.00002   0.00003   1.85776
   A13        2.30630   0.00001  -0.00008   0.00000  -0.00008   2.30622
   A14        2.14572  -0.00001   0.00007   0.00000   0.00007   2.14578
   A15        1.83070   0.00000   0.00001   0.00000   0.00001   1.83071
   A16        1.91824  -0.00001  -0.00002  -0.00001  -0.00003   1.91821
   A17        2.24040   0.00000  -0.00003   0.00000  -0.00003   2.24037
   A18        2.12453   0.00001   0.00005   0.00000   0.00006   2.12458
   A19        1.89527   0.00001  -0.00001   0.00002   0.00001   1.89528
   A20        2.19126   0.00000   0.00001  -0.00001   0.00000   2.19127
   A21        2.19663   0.00000   0.00000  -0.00001  -0.00001   2.19662
   A22        1.92266   0.00000   0.00001  -0.00002  -0.00001   1.92265
   A23        2.16167   0.00000   0.00003   0.00002   0.00005   2.16173
   A24        2.19884   0.00000  -0.00004   0.00000  -0.00004   2.19880
   A25        1.85789   0.00000   0.00001   0.00001   0.00002   1.85792
   A26        2.21597  -0.00002  -0.00023   0.00014  -0.00009   2.21588
   A27        2.20590   0.00001   0.00015  -0.00023  -0.00008   2.20583
   A28        1.93933   0.00000   0.00001  -0.00001   0.00001   1.93934
   A29        1.93539   0.00000   0.00001  -0.00002  -0.00001   1.93538
   A30        1.93060   0.00001  -0.00001   0.00001   0.00001   1.93061
   A31        1.89099   0.00000   0.00000  -0.00001  -0.00001   1.89098
   A32        1.88222   0.00000  -0.00002   0.00000  -0.00001   1.88221
   A33        1.88335   0.00000   0.00000   0.00002   0.00002   1.88337
   A34        1.97310  -0.00003  -0.00001  -0.00001  -0.00002   1.97307
   A35        1.91436   0.00001   0.00002   0.00001   0.00003   1.91439
   A36        1.91230   0.00001   0.00001   0.00000   0.00001   1.91230
   A37        1.89338   0.00001  -0.00003   0.00002  -0.00001   1.89337
   A38        1.89507   0.00001   0.00004  -0.00001   0.00003   1.89510
   A39        1.87285  -0.00001  -0.00002  -0.00002  -0.00004   1.87281
   A40        1.93228  -0.00001  -0.00009  -0.00007  -0.00015   1.93212
   A41        1.93768   0.00000  -0.00006  -0.00002  -0.00008   1.93760
   A42        1.90428   0.00001   0.00000   0.00000   0.00000   1.90428
   A43        1.90588   0.00000   0.00002   0.00001   0.00003   1.90591
   A44        1.89086   0.00000   0.00006   0.00003   0.00009   1.89095
   A45        1.89182   0.00000   0.00007   0.00005   0.00012   1.89194
   A46        2.14478   0.00001   0.00001  -0.00003  -0.00002   2.14476
   A47        2.00893  -0.00001   0.00001   0.00000   0.00001   2.00894
   A48        2.12855   0.00000  -0.00003   0.00002   0.00000   2.12855
   A49        1.91296   0.00001  -0.00007   0.00004  -0.00002   1.91293
   A50        1.93995   0.00000   0.00000   0.00000   0.00000   1.93995
   A51        1.92280   0.00000   0.00000  -0.00002  -0.00002   1.92278
   A52        1.94192  -0.00001  -0.00002  -0.00001  -0.00002   1.94189
   A53        1.87907   0.00000   0.00003  -0.00001   0.00002   1.87909
   A54        1.89204   0.00000   0.00000   0.00001   0.00002   1.89205
   A55        1.88604   0.00001  -0.00001   0.00001   0.00000   1.88604
   A56        1.97434   0.00000  -0.00003  -0.00001  -0.00005   1.97429
   A57        1.90375   0.00000   0.00001  -0.00001  -0.00001   1.90375
   A58        1.90604  -0.00001   0.00000   0.00000   0.00001   1.90604
   A59        1.91044   0.00000   0.00001  -0.00001   0.00000   1.91045
   A60        1.90907   0.00000   0.00003   0.00002   0.00005   1.90912
   A61        1.85648   0.00000  -0.00002   0.00002   0.00000   1.85647
   A62        2.31206  -0.00002  -0.00018  -0.00003  -0.00021   2.31185
   A63        2.14386   0.00002   0.00018   0.00004   0.00022   2.14408
   A64        1.82719   0.00000   0.00000  -0.00001  -0.00001   1.82718
   A65        1.91143   0.00000   0.00001  -0.00002  -0.00001   1.91142
   A66        2.24993  -0.00001  -0.00006  -0.00004  -0.00009   2.24984
   A67        2.12149   0.00001   0.00005   0.00005   0.00010   2.12159
   A68        1.90716   0.00001   0.00000   0.00004   0.00004   1.90719
   A69        2.18995   0.00000   0.00002   0.00001   0.00002   2.18997
   A70        2.18599  -0.00001  -0.00002  -0.00005  -0.00006   2.18592
   A71        1.90541  -0.00001  -0.00001  -0.00005  -0.00006   1.90535
   A72        2.19936   0.00001  -0.00002   0.00004   0.00002   2.19938
   A73        2.17833   0.00000   0.00003   0.00001   0.00004   2.17837
   A74        1.87359   0.00000   0.00000   0.00003   0.00004   1.87363
   A75        2.20375   0.00000   0.00000  -0.00007  -0.00007   2.20368
   A76        2.20584   0.00001   0.00000   0.00004   0.00003   2.20587
   A77        1.94019   0.00000  -0.00002   0.00000  -0.00002   1.94018
   A78        1.94143   0.00000   0.00004   0.00000   0.00004   1.94147
   A79        1.92389   0.00000   0.00000   0.00001   0.00001   1.92390
   A80        1.89282   0.00000   0.00000  -0.00001  -0.00001   1.89281
   A81        1.88003   0.00000  -0.00004   0.00002  -0.00002   1.88001
   A82        1.88340   0.00000   0.00002  -0.00003  -0.00001   1.88339
   A83        1.94975  -0.00001   0.00002   0.00002   0.00004   1.94980
   A84        1.90961   0.00000   0.00008  -0.00003   0.00005   1.90966
   A85        1.90759   0.00001  -0.00008   0.00003  -0.00005   1.90754
   A86        1.91836   0.00000   0.00005   0.00000   0.00005   1.91841
   A87        1.91854   0.00000  -0.00006  -0.00002  -0.00007   1.91847
   A88        1.85768   0.00000  -0.00001  -0.00001  -0.00002   1.85766
   A89        2.28333   0.00000   0.00002   0.00004   0.00006   2.28339
   A90        2.17096   0.00000  -0.00002  -0.00003  -0.00005   2.17092
   A91        1.82889   0.00000   0.00000  -0.00001  -0.00001   1.82888
   A92        1.91362   0.00000   0.00001   0.00000   0.00000   1.91362
   A93        2.24766   0.00000  -0.00005   0.00001  -0.00004   2.24762
   A94        2.12180  -0.00001   0.00004  -0.00001   0.00003   2.12183
   A95        1.90033   0.00000   0.00000   0.00003   0.00003   1.90036
   A96        2.19309  -0.00001   0.00001  -0.00003  -0.00001   2.19308
   A97        2.18976   0.00000  -0.00001   0.00000  -0.00002   2.18975
   A98        1.90930  -0.00001   0.00001  -0.00003  -0.00002   1.90927
   A99        2.19774   0.00002   0.00003   0.00008   0.00011   2.19785
   A100       2.17614  -0.00001  -0.00004  -0.00005  -0.00008   2.17606
   A101       1.87263   0.00000  -0.00002   0.00002   0.00000   1.87263
   A102       2.19483   0.00004  -0.00014   0.00016   0.00002   2.19485
   A103       2.21424  -0.00004   0.00011  -0.00016  -0.00005   2.21419
   A104       1.77460  -0.00001  -0.00091   0.00014  -0.00077   1.77383
   A105       1.99955  -0.00001   0.00073  -0.00012   0.00061   2.00016
   A106       2.29042   0.00001   0.00056   0.00013   0.00069   2.29111
   A107       2.12954  -0.00001  -0.00007   0.00001  -0.00005   2.12949
   A108       2.12700   0.00002   0.00011   0.00000   0.00011   2.12711
   A109       2.02650  -0.00001  -0.00005   0.00000  -0.00005   2.02645
   A110       1.92340   0.00004   0.00089  -0.00048   0.00041   1.92381
   A111       2.14136  -0.00001  -0.00008  -0.00001  -0.00009   2.14127
   A112       2.07161   0.00002  -0.00004   0.00009   0.00005   2.07166
   A113       2.07013  -0.00001   0.00010  -0.00008   0.00002   2.07015
   A114       1.98309   0.00000  -0.00001   0.00001   0.00000   1.98309
   A115       1.88923  -0.00002   0.00010  -0.00018  -0.00008   1.88916
   A116       1.91616  -0.00002  -0.00004  -0.00002  -0.00007   1.91609
   A117       1.83688   0.00001   0.00005   0.00005   0.00009   1.83697
   A118       1.93840   0.00001  -0.00023   0.00006  -0.00017   1.93823
   A119       1.89615   0.00002   0.00016   0.00009   0.00025   1.89640
   A120       2.11142   0.00000   0.00020  -0.00009   0.00012   2.11153
   A121       2.02861   0.00001  -0.00024   0.00001  -0.00023   2.02838
   A122       2.14239  -0.00001   0.00003   0.00010   0.00013   2.14252
   A123       2.04582   0.00000  -0.00023  -0.00013  -0.00036   2.04545
   A124       2.06303   0.00000   0.00009  -0.00001   0.00007   2.06310
   A125       2.16360   0.00001   0.00008   0.00000   0.00009   2.16369
   A126       2.04350  -0.00001  -0.00011  -0.00002  -0.00013   2.04337
   A127       1.92152   0.00000  -0.00007   0.00000  -0.00008   1.92145
   A128       1.89164   0.00001   0.00001   0.00004   0.00005   1.89169
   A129       1.91109   0.00002   0.00005   0.00001   0.00006   1.91116
   A130       1.91070   0.00000   0.00000   0.00004   0.00004   1.91074
   A131       1.92164  -0.00002  -0.00008  -0.00009  -0.00017   1.92148
   A132       1.90691   0.00000   0.00009   0.00001   0.00010   1.90701
   A133       1.90296  -0.00001   0.00007  -0.00005   0.00002   1.90298
   A134       1.90505   0.00000  -0.00004   0.00002  -0.00003   1.90502
   A135       1.97853   0.00000  -0.00007   0.00003  -0.00004   1.97849
   A136       1.87327   0.00001   0.00002   0.00000   0.00002   1.87329
   A137       1.89630   0.00001   0.00011   0.00001   0.00012   1.89642
   A138       1.90487  -0.00001  -0.00008  -0.00002  -0.00010   1.90477
   A139       1.89171   0.00002   0.00116   0.00121   0.00237   1.89408
   A140       1.60730   0.00000   0.00048   0.00025   0.00073   1.60803
   A141       1.70749   0.00000  -0.00019  -0.00006  -0.00025   1.70724
   A142       3.07258  -0.00001  -0.00095  -0.00036  -0.00134   3.07124
   A143       1.78356   0.00001  -0.00117  -0.00018  -0.00135   1.78221
   A144       1.61952  -0.00002   0.00018  -0.00010   0.00008   1.61960
   A145       1.58179  -0.00003  -0.00017  -0.00013  -0.00030   1.58149
   A146       1.30701   0.00000   0.00059  -0.00040   0.00018   1.30719
   A147       1.49176  -0.00001   0.00029   0.00025   0.00054   1.49231
   A148       1.50760  -0.00001  -0.00051  -0.00003  -0.00054   1.50706
   A149       1.47006   0.00001  -0.00079  -0.00054  -0.00133   1.46873
   A150       1.47978   0.00005   0.00027  -0.00006   0.00021   1.47999
   A151       1.30159  -0.00002  -0.00061  -0.00064  -0.00124   1.30035
   A152       3.09530   0.00000  -0.00001   0.00015   0.00014   3.09543
   A153       3.67527   0.00003  -0.00001   0.00103   0.00102   3.67629
   A154       3.31479   0.00000   0.00029   0.00019   0.00048   3.31527
   A155       3.33051  -0.00001   0.00054  -0.00008   0.00046   3.33098
   A156       3.13485   0.00002   0.00003  -0.00007  -0.00004   3.13481
   A157       3.26258  -0.00004   0.00036   0.00008   0.00044   3.26302
    D1        3.12596   0.00000  -0.00001   0.00009   0.00007   3.12604
    D2        1.02339   0.00000   0.00005   0.00005   0.00009   1.02348
    D3       -1.00379   0.00000   0.00004   0.00004   0.00008  -1.00371
    D4        1.03620   0.00000   0.00002   0.00009   0.00011   1.03631
    D5       -1.06638   0.00000   0.00008   0.00005   0.00013  -1.06625
    D6       -3.09356   0.00000   0.00007   0.00004   0.00011  -3.09345
    D7       -1.06821   0.00000  -0.00001   0.00011   0.00010  -1.06811
    D8        3.11240   0.00000   0.00005   0.00007   0.00012   3.11252
    D9        1.08521   0.00000   0.00004   0.00006   0.00011   1.08532
   D10       -1.89017   0.00000   0.00135   0.00109   0.00244  -1.88772
   D11        1.21357   0.00000   0.00106   0.00101   0.00208   1.21565
   D12        0.22455   0.00000   0.00128   0.00111   0.00239   0.22694
   D13       -2.95490   0.00000   0.00099   0.00103   0.00202  -2.95288
   D14        2.24637   0.00001   0.00131   0.00114   0.00244   2.24882
   D15       -0.93308   0.00001   0.00102   0.00106   0.00208  -0.93100
   D16        3.10617   0.00000  -0.00018  -0.00016  -0.00033   3.10584
   D17       -0.04194   0.00000  -0.00029  -0.00020  -0.00048  -0.04242
   D18       -0.00255   0.00000   0.00007  -0.00009  -0.00001  -0.00257
   D19        3.13253   0.00000  -0.00004  -0.00013  -0.00017   3.13236
   D20       -3.11297   0.00000   0.00021   0.00005   0.00026  -3.11270
   D21        0.03435   0.00000   0.00012   0.00020   0.00032   0.03468
   D22       -0.00042   0.00001  -0.00001  -0.00001  -0.00002  -0.00043
   D23       -3.13628   0.00000  -0.00010   0.00014   0.00004  -3.13624
   D24        0.00462   0.00000  -0.00011   0.00015   0.00004   0.00466
   D25       -3.05224   0.00000   0.00069   0.00114   0.00183  -3.05042
   D26       -3.13097   0.00000  -0.00001   0.00019   0.00018  -3.13078
   D27        0.09535   0.00000   0.00079   0.00118   0.00197   0.09732
   D28        0.00339  -0.00001  -0.00006   0.00010   0.00005   0.00343
   D29       -3.13427   0.00000  -0.00018   0.00002  -0.00016  -3.13443
   D30        3.13923   0.00000   0.00003  -0.00004  -0.00001   3.13922
   D31        0.00157   0.00000  -0.00009  -0.00012  -0.00022   0.00135
   D32       -0.00486   0.00001   0.00010  -0.00015  -0.00005  -0.00491
   D33        3.05264   0.00000  -0.00071  -0.00112  -0.00183   3.05082
   D34        3.13270   0.00000   0.00023  -0.00007   0.00016   3.13286
   D35       -0.09298   0.00000  -0.00058  -0.00103  -0.00162  -0.09460
   D36        1.68896   0.00000  -0.00221  -0.00205  -0.00426   1.68470
   D37       -2.95988  -0.00002  -0.00179  -0.00200  -0.00379  -2.96367
   D38        0.06072   0.00002  -0.00214  -0.00209  -0.00423   0.05649
   D39       -2.05444   0.00000   0.02227   0.01127   0.03353  -2.02091
   D40       -1.44588  -0.00002  -0.00224  -0.00199  -0.00422  -1.45011
   D41       -1.35164   0.00000  -0.00124  -0.00089  -0.00213  -1.35377
   D42        0.28270  -0.00002  -0.00083  -0.00084  -0.00167   0.28103
   D43       -2.97988   0.00003  -0.00118  -0.00092  -0.00210  -2.98199
   D44        1.18814   0.00000   0.02323   0.01243   0.03566   1.22380
   D45        1.79670  -0.00002  -0.00128  -0.00082  -0.00210   1.79460
   D46        1.09372   0.00000   0.00035   0.00012   0.00047   1.09419
   D47       -3.07400   0.00000   0.00031   0.00015   0.00046  -3.07354
   D48       -1.02243   0.00000   0.00030   0.00014   0.00043  -1.02199
   D49       -1.01056   0.00000   0.00034   0.00014   0.00048  -1.01007
   D50        1.10491   0.00000   0.00030   0.00018   0.00047   1.10538
   D51       -3.12671   0.00000   0.00029   0.00016   0.00045  -3.12626
   D52       -3.09943   0.00000   0.00033   0.00012   0.00046  -3.09897
   D53       -0.98396   0.00000   0.00029   0.00016   0.00045  -0.98352
   D54        1.06761   0.00000   0.00028   0.00014   0.00043   1.06803
   D55       -1.05356   0.00000   0.00041   0.00056   0.00097  -1.05259
   D56        1.06635   0.00000   0.00033   0.00051   0.00085   1.06720
   D57       -3.13296   0.00000   0.00039   0.00056   0.00095  -3.13201
   D58        3.10234   0.00000   0.00042   0.00053   0.00095   3.10329
   D59       -1.06094   0.00000   0.00035   0.00048   0.00083  -1.06010
   D60        1.02294   0.00000   0.00040   0.00053   0.00093   1.02387
   D61        1.07231   0.00000   0.00044   0.00054   0.00099   1.07329
   D62       -3.09097   0.00000   0.00037   0.00050   0.00086  -3.09011
   D63       -1.00709   0.00000   0.00042   0.00054   0.00097  -1.00613
   D64       -0.98985   0.00000  -0.00135  -0.00057  -0.00192  -0.99176
   D65        2.10619   0.00001  -0.00147  -0.00064  -0.00211   2.10409
   D66       -3.12839   0.00000  -0.00123  -0.00050  -0.00174  -3.13013
   D67       -0.03235   0.00001  -0.00135  -0.00057  -0.00193  -0.03428
   D68        1.09764   0.00000  -0.00136  -0.00059  -0.00195   1.09569
   D69       -2.08951   0.00001  -0.00148  -0.00066  -0.00214  -2.09165
   D70       -2.99268  -0.00001   0.00000   0.00016   0.00016  -2.99252
   D71        0.10383   0.00000  -0.00012   0.00009  -0.00003   0.10380
   D72       -0.02826   0.00000  -0.00007  -0.00008  -0.00015  -0.02841
   D73        2.30960   0.00000   0.00034   0.00011   0.00045   2.31005
   D74       -1.05831   0.00000   0.00010  -0.00013  -0.00003  -1.05834
   D75        1.07223   0.00000   0.00010  -0.00016  -0.00006   1.07216
   D76        3.09445   0.00000   0.00008  -0.00014  -0.00007   3.09438
   D77       -3.13968   0.00000   0.00006  -0.00011  -0.00005  -3.13973
   D78       -1.00915   0.00000   0.00006  -0.00014  -0.00008  -1.00923
   D79        1.01308   0.00000   0.00004  -0.00013  -0.00009   1.01299
   D80        1.05214   0.00000   0.00009  -0.00011  -0.00002   1.05212
   D81       -3.10051   0.00000   0.00009  -0.00014  -0.00006  -3.10056
   D82       -1.07828   0.00000   0.00007  -0.00013  -0.00006  -1.07834
   D83        0.24093   0.00002  -0.00064  -0.00029  -0.00093   0.24000
   D84       -2.91576   0.00001  -0.00060  -0.00054  -0.00113  -2.91689
   D85       -1.88586   0.00002  -0.00064  -0.00025  -0.00089  -1.88675
   D86        1.24064   0.00001  -0.00059  -0.00050  -0.00109   1.23955
   D87        2.36965   0.00002  -0.00064  -0.00028  -0.00091   2.36874
   D88       -0.78703   0.00001  -0.00059  -0.00053  -0.00112  -0.78815
   D89        3.13151   0.00001   0.00012  -0.00013  -0.00002   3.13149
   D90        0.01768   0.00000   0.00017  -0.00015   0.00003   0.01771
   D91        0.00303   0.00001   0.00008   0.00008   0.00016   0.00319
   D92       -3.11081   0.00000   0.00013   0.00007   0.00020  -3.11060
   D93       -3.13199  -0.00001  -0.00006   0.00014   0.00008  -3.13191
   D94       -0.00462   0.00000   0.00001   0.00000   0.00001  -0.00461
   D95       -0.00191  -0.00001  -0.00003  -0.00005  -0.00008  -0.00198
   D96        3.12547  -0.00001   0.00005  -0.00019  -0.00015   3.12532
   D97       -0.00310  -0.00001  -0.00010  -0.00009  -0.00019  -0.00329
   D98       -3.14112   0.00000   0.00004   0.00037   0.00041  -3.14071
   D99        3.11315   0.00000  -0.00015  -0.00008  -0.00023   3.11291
   D100      -0.02488   0.00001  -0.00001   0.00038   0.00037  -0.02451
   D101       0.00005   0.00001  -0.00003   0.00000  -0.00004   0.00001
   D102      -3.12810   0.00001  -0.00013  -0.00008  -0.00020  -3.12831
   D103      -3.12737   0.00000  -0.00011   0.00014   0.00003  -3.12734
   D104       0.02767   0.00000  -0.00020   0.00007  -0.00013   0.02753
   D105       0.00184   0.00000   0.00008   0.00006   0.00014   0.00197
   D106       3.13985  -0.00001  -0.00006  -0.00040  -0.00047   3.13939
   D107       3.13019   0.00000   0.00017   0.00013   0.00030   3.13048
   D108      -0.01498  -0.00001   0.00003  -0.00033  -0.00030  -0.01528
   D109      -0.00326   0.00001   0.00083   0.00082   0.00165  -0.00161
   D110      -1.62880   0.00001   0.00018   0.00051   0.00069  -1.62810
   D111       1.71534   0.00000   0.00064   0.00079   0.00143   1.71677
   D112      -3.10440   0.00001  -0.00011   0.00025   0.00014  -3.10426
   D113      -3.14062   0.00002   0.00100   0.00136   0.00237  -3.13826
   D114       1.51703   0.00003   0.00035   0.00105   0.00140   1.51843
   D115      -1.42203   0.00001   0.00081   0.00133   0.00214  -1.41988
   D116       0.04142   0.00003   0.00006   0.00079   0.00085   0.04227
   D117      -1.06140   0.00000  -0.00006   0.00004  -0.00002  -1.06142
   D118       3.09351   0.00000  -0.00020   0.00005  -0.00014   3.09336
   D119       1.06571   0.00000  -0.00018   0.00006  -0.00012   1.06559
   D120       1.04988   0.00000  -0.00004   0.00004  -0.00001   1.04987
   D121      -1.07840   0.00000  -0.00018   0.00005  -0.00013  -1.07853
   D122      -3.10620   0.00000  -0.00016   0.00005  -0.00011  -3.10631
   D123       3.13834   0.00000   0.00000   0.00001   0.00001   3.13835
   D124       1.01006   0.00000  -0.00013   0.00002  -0.00011   1.00995
   D125      -1.01774   0.00000  -0.00012   0.00003  -0.00009  -1.01783
   D126       0.11498   0.00000   0.00080  -0.00084  -0.00004   0.11494
   D127      -3.02893   0.00001   0.00034  -0.00083  -0.00048  -3.02942
   D128       2.23821   0.00000   0.00095  -0.00086   0.00009   2.23830
   D129      -0.90571   0.00000   0.00050  -0.00085  -0.00036  -0.90606
   D130      -2.00581   0.00000   0.00093  -0.00088   0.00005  -2.00576
   D131       1.13346   0.00000   0.00048  -0.00087  -0.00040   1.13306
   D132      -3.13940   0.00000  -0.00050  -0.00009  -0.00059  -3.13999
   D133       0.01794   0.00000  -0.00052   0.00001  -0.00051   0.01743
   D134       0.00418  -0.00001  -0.00011  -0.00010  -0.00021   0.00396
   D135      -3.12167  -0.00001  -0.00013   0.00000  -0.00013  -3.12180
   D136       3.13930   0.00000   0.00040   0.00009   0.00049   3.13979
   D137       0.00034   0.00000   0.00007   0.00007   0.00014   0.00048
   D138      -0.00411   0.00000   0.00005   0.00010   0.00015  -0.00397
   D139       3.14012   0.00000  -0.00029   0.00008  -0.00021   3.13991
   D140      -0.00274   0.00001   0.00014   0.00007   0.00020  -0.00254
   D141       3.08338  -0.00002  -0.00057   0.00038  -0.00019   3.08319
   D142       3.12444   0.00001   0.00016  -0.00003   0.00013   3.12457
   D143      -0.07262  -0.00002  -0.00055   0.00028  -0.00026  -0.07288
   D144       0.00258   0.00000   0.00004  -0.00006  -0.00003   0.00256
   D145      -3.13515   0.00000  -0.00005  -0.00011  -0.00016  -3.13531
   D146       3.14154   0.00000   0.00037  -0.00005   0.00033  -3.14131
   D147       0.00381   0.00000   0.00029  -0.00010   0.00019   0.00400
   D148       0.00007  -0.00001  -0.00010   0.00000  -0.00010  -0.00004
   D149      -3.08526   0.00001   0.00062  -0.00033   0.00029  -3.08498
   D150       3.13786   0.00000  -0.00002   0.00005   0.00003   3.13789
   D151       0.05253   0.00002   0.00070  -0.00028   0.00042   0.05295
   D152      -1.40936   0.00002  -0.00022  -0.00032  -0.00054  -1.40991
   D153       0.48484   0.00003   0.00098   0.00090   0.00188   0.48673
   D154       1.78668   0.00003   0.00158   0.00052   0.00210   1.78878
   D155       3.09205   0.00001   0.00099  -0.00013   0.00086   3.09291
   D156       1.66602  -0.00001  -0.00106   0.00006  -0.00101   1.66501
   D157      -2.72296   0.00000   0.00014   0.00128   0.00142  -2.72154
   D158      -1.42113   0.00000   0.00074   0.00090   0.00164  -1.41949
   D159      -0.11575  -0.00002   0.00015   0.00026   0.00040  -0.11535
   D160       1.88831   0.00000   0.00103   0.00153   0.00255   1.89086
   D161      -0.00815  -0.00001  -0.00011   0.00033   0.00021  -0.00793
   D162      -1.31261  -0.00001  -0.00069   0.00074   0.00005  -1.31256
   D163      -2.62121   0.00002  -0.00011   0.00134   0.00123  -2.61998
   D164      -0.45302   0.00000   0.00081   0.00124   0.00205  -0.45097
   D165      -2.34948  -0.00001  -0.00033   0.00004  -0.00029  -2.34977
   D166       2.62924  -0.00001  -0.00091   0.00045  -0.00045   2.62879
   D167       1.32064   0.00002  -0.00033   0.00106   0.00073   1.32137
   D168       0.89773  -0.00001   0.00061  -0.00015   0.00046   0.89819
   D169      -2.26271   0.00001   0.00083   0.00015   0.00098  -2.26173
   D170       0.03239   0.00004   0.00025   0.00031   0.00056   0.03295
   D171      -3.12340   0.00003  -0.00114   0.00049  -0.00065  -3.12405
   D172      -3.09138   0.00002   0.00004   0.00002   0.00006  -3.09132
   D173       0.03602   0.00001  -0.00135   0.00021  -0.00114   0.03487
   D174      -1.12827  -0.00001  -0.00007   0.00092   0.00085  -1.12742
   D175       0.91306  -0.00001  -0.00004   0.00091   0.00088   0.91394
   D176       3.04023  -0.00001  -0.00022   0.00092   0.00070   3.04093
   D177       1.99553   0.00001   0.00013   0.00121   0.00134   1.99687
   D178      -2.24633   0.00002   0.00017   0.00120   0.00137  -2.24496
   D179      -0.11917   0.00001  -0.00001   0.00121   0.00119  -0.11797
   D180       0.37653  -0.00002  -0.02515  -0.01349  -0.03864   0.33789
   D181       2.92797  -0.00001  -0.00094  -0.00030  -0.00124   2.92673
   D182       1.28511   0.00001  -0.00099  -0.00017  -0.00116   1.28395
   D183      -1.74567  -0.00004  -0.00096  -0.00024  -0.00121  -1.74687
   D184      -0.24180   0.00001  -0.00042  -0.00011  -0.00053  -0.24233
   D185      -1.77018   0.00000   0.00140  -0.00048   0.00093  -1.76926
   D186       0.26332   0.00000   0.00152  -0.00053   0.00099   0.26432
   D187       2.33056   0.00001   0.00175  -0.00054   0.00120   2.33176
   D188       1.38559   0.00002   0.00279  -0.00066   0.00213   1.38772
   D189      -2.86408   0.00002   0.00291  -0.00071   0.00220  -2.86189
   D190      -0.79685   0.00002   0.00314  -0.00073   0.00241  -0.79444
   D191       0.78556   0.00000  -0.00194  -0.00059  -0.00253   0.78303
   D192      -2.39695   0.00001  -0.00209   0.00002  -0.00206  -2.39902
   D193      -1.27836   0.00002  -0.00209  -0.00041  -0.00250  -1.28086
   D194       1.82231   0.00003  -0.00223   0.00020  -0.00203   1.82027
   D195       2.95605  -0.00002  -0.00218  -0.00057  -0.00275   2.95329
   D196      -0.22647  -0.00001  -0.00233   0.00004  -0.00229  -0.22876
   D197       1.26319   0.00003   0.00163   0.00140   0.00303   1.26622
   D198      -1.83475   0.00001   0.00180   0.00075   0.00254  -1.83221
   D199      -0.00280  -0.00002  -0.00010  -0.00038  -0.00049  -0.00329
   D200      -2.96612  -0.00002  -0.00048  -0.00017  -0.00064  -2.96677
   D201       3.09707  -0.00001  -0.00025   0.00024  -0.00001   3.09706
   D202       0.13375  -0.00001  -0.00063   0.00046  -0.00017   0.13358
   D203       1.95588   0.00001  -0.00131  -0.00101  -0.00233   1.95355
   D204      -2.73277   0.00001  -0.00087  -0.00075  -0.00162  -2.73439
   D205       0.26451   0.00000  -0.00125  -0.00095  -0.00220   0.26231
   D206      -1.22662   0.00000  -0.00040  -0.00045  -0.00085  -1.22747
   D207      -2.28881  -0.00001   0.00000  -0.00011  -0.00011  -2.28892
   D208      -0.19940   0.00000  -0.00003  -0.00005  -0.00008  -0.19947
   D209       1.87933   0.00001   0.00011  -0.00001   0.00010   1.87944
   D210       1.02922   0.00000  -0.00039   0.00010  -0.00029   1.02894
   D211       3.11864   0.00000  -0.00042   0.00017  -0.00025   3.11838
   D212      -1.08582   0.00001  -0.00028   0.00021  -0.00007  -1.08589
         Item               Value     Threshold  Converged?
 Maximum Force            0.000097     0.000450     YES
 RMS     Force            0.000014     0.000300     YES
 Maximum Displacement     0.015042     0.001800     NO 
 RMS     Displacement     0.003120     0.001200     NO 
 Predicted change in Energy=-6.995044D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.594798    3.266862   -2.280469
      2          6           0        4.061087    1.941149   -2.886658
      3          6           0        2.664010    1.602944   -2.445907
      4          6           0        2.168021    0.632386   -1.587081
      5          7           0        1.536341    2.330540   -2.857835
      6          6           0        0.423484    1.793702   -2.253851
      7          7           0        0.774160    0.762672   -1.472117
      8          6           0        5.407870    0.796991    0.706345
      9          6           0        5.905994   -0.351559    1.610196
     10          6           0        5.291868   -1.726780    1.238672
     11          6           0        3.778511   -1.692143    1.369310
     12          8           0        3.191415   -1.381024    2.439290
     13          8           0        3.094899   -1.968430    0.228001
     14          6           0        0.095892    4.821574    3.048947
     15          6           0       -0.551952    3.694991    3.882975
     16          6           0       -0.804416    2.440849    3.087812
     17          6           0       -0.358442    2.014076    1.846333
     18          7           0       -1.613499    1.391737    3.555725
     19          6           0       -1.641220    0.387473    2.618182
     20          7           0       -0.886948    0.743607    1.569557
     21          6           0       -4.384779    4.130096   -0.956840
     22          6           0       -4.804168    2.923180   -1.824346
     23          6           0       -3.853351    1.768541   -1.668186
     24          6           0       -2.781418    1.588540   -0.811325
     25          7           0       -3.907038    0.587543   -2.428621
     26          6           0       -2.891687   -0.247910   -2.025539
     27          7           0       -2.196469    0.338901   -1.045693
     28          1           0        5.619506    3.455194   -2.621913
     29          1           0        4.602069    3.217167   -1.185961
     30          1           0        3.980433    4.126732   -2.579478
     31          1           0        4.718590    1.117773   -2.587861
     32          1           0        4.109129    1.995341   -3.984349
     33          1           0        2.711039   -0.136829   -1.061292
     34          1           0        1.543571    3.115110   -3.496894
     35          1           0       -0.577733    2.162118   -2.404341
     36          1           0        4.324618    0.939948    0.809540
     37          1           0        5.630336    0.589216   -0.349806
     38          1           0        5.898954    1.741371    0.975357
     39          1           0        6.999770   -0.428646    1.541709
     40          1           0        5.659321   -0.129558    2.655985
     41          1           0        5.558583   -2.012524    0.215830
     42          1           0        5.680584   -2.491196    1.924677
     43          1           0        1.069713    4.509990    2.651686
     44          1           0        0.259317    5.707201    3.672845
     45          1           0       -0.544808    5.112079    2.207065
     46          1           0        0.098790    3.461555    4.738934
     47          1           0       -1.501465    4.057217    4.305009
     48          1           0        0.308146    2.509315    1.159823
     49          1           0       -2.090804    1.371039    4.448263
     50          1           0       -2.190234   -0.539854    2.696523
     51          1           0       -4.376414    3.868371    0.108116
     52          1           0       -3.386470    4.490538   -1.233573
     53          1           0       -5.090753    4.956888   -1.091400
     54          1           0       -4.850897    3.230112   -2.879878
     55          1           0       -5.821686    2.611201   -1.545544
     56          1           0       -2.408097    2.251368   -0.050985
     57          1           0       -4.581044    0.384273   -3.156157
     58          1           0       -2.677211   -1.222828   -2.430134
     59          8           0        0.792404   -1.393696    0.762682
     60          1           0        0.948007   -1.129255    1.694946
     61          1           0        2.006248   -1.767239    0.384760
     62          6           0       -3.253592   -3.221409    1.087689
     63          8           0       -2.776547   -2.281709    1.778696
     64          7           0       -2.450952   -4.083895    0.375687
     65          6           0       -0.993128   -4.003476    0.397066
     66          6           0       -0.396442   -3.326174   -0.843756
     67          8           0       -0.897870   -2.246487   -1.309192
     68          7           0        0.702469   -3.908718   -1.371400
     69          1           0       -0.696814   -3.370751    1.241423
     70          1           0       -0.568106   -5.004378    0.542448
     71          1           0       -2.888430   -4.812289   -0.175357
     72          1           0        1.064890   -4.743821   -0.922853
     73          6           0        1.535508   -3.296027   -2.421819
     74          1           0        1.715642   -4.016430   -3.227226
     75          1           0        1.004701   -2.429554   -2.820514
     76          1           0        2.487719   -2.969082   -1.989273
     77          6           0       -4.749430   -3.482389    1.011113
     78          1           0       -5.112598   -3.774499    2.003298
     79          1           0       -5.262263   -2.554839    0.736085
     80          1           0       -5.017321   -4.266643    0.295066
     81         29           0       -0.554328   -0.375164   -0.140714
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0940525      0.0735140      0.0624692
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5141.4835265566 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33903 LenP2D=  122879.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000124   -0.000101   -0.000248 Ang=  -0.03 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47929634     A.U. after   15 cycles
            NFock= 15  Conv=0.36D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33903 LenP2D=  122879.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000007053    0.000009813    0.000005186
      3        6          -0.000008983    0.000000958    0.000011639
      4        6          -0.000014590   -0.000003837    0.000011241
      5        7           0.000019031    0.000014768   -0.000009780
      6        6          -0.000012729   -0.000031784    0.000009628
      7        7           0.000013238    0.000067328    0.000016133
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000309    0.000010630    0.000013977
     10        6          -0.000016123   -0.000000334   -0.000005474
     11        6           0.000022273   -0.000026541    0.000002388
     12        8          -0.000001443    0.000005311   -0.000008427
     13        8          -0.000002586    0.000004114    0.000007210
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000001507    0.000009555    0.000010129
     16        6           0.000028082   -0.000006090    0.000003533
     17        6          -0.000025458    0.000024933    0.000009958
     18        7          -0.000008821   -0.000005523   -0.000011341
     19        6          -0.000022506    0.000018915    0.000045326
     20        7           0.000061042   -0.000039287   -0.000000362
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000003226    0.000002921    0.000007760
     23        6           0.000002334   -0.000008639    0.000017165
     24        6          -0.000005853   -0.000001164   -0.000054037
     25        7          -0.000008493    0.000014234    0.000004227
     26        6          -0.000006698   -0.000000907   -0.000066621
     27        7           0.000025101   -0.000056066    0.000119866
     28        1           0.000001678    0.000005089   -0.000001441
     29        1           0.000001987    0.000002430   -0.000004116
     30        1           0.000003491    0.000005083   -0.000000428
     31        1          -0.000002980    0.000004318   -0.000004382
     32        1           0.000002904   -0.000009070    0.000003101
     33        1           0.000000031    0.000006548   -0.000001662
     34        1           0.000001369    0.000003461   -0.000006357
     35        1           0.000001291    0.000003635   -0.000001000
     36        1          -0.000000030    0.000000582    0.000001951
     37        1           0.000000487    0.000001742    0.000001004
     38        1           0.000000872   -0.000002849   -0.000001085
     39        1          -0.000000066   -0.000002775    0.000002025
     40        1          -0.000001262   -0.000000857   -0.000002959
     41        1           0.000000420    0.000000009   -0.000000348
     42        1           0.000001687    0.000005733   -0.000007182
     43        1          -0.000002168   -0.000001958    0.000001450
     44        1          -0.000003204    0.000002802    0.000002438
     45        1           0.000000465    0.000007549    0.000002730
     46        1          -0.000008418   -0.000002004   -0.000010655
     47        1          -0.000004132    0.000004486    0.000006860
     48        1           0.000009700   -0.000013353   -0.000005131
     49        1          -0.000002212    0.000004334    0.000002154
     50        1           0.000017537   -0.000010775   -0.000012890
     51        1          -0.000001703    0.000000347   -0.000001529
     52        1          -0.000001057   -0.000001426   -0.000000182
     53        1          -0.000001638   -0.000001303   -0.000001083
     54        1          -0.000003414   -0.000002059   -0.000001659
     55        1           0.000002625    0.000001189   -0.000005737
     56        1          -0.000005917    0.000001780    0.000008499
     57        1           0.000001158   -0.000003256    0.000000829
     58        1           0.000000013    0.000005132    0.000013784
     59        8          -0.000074778    0.000009426   -0.000005740
     60        1           0.000037473   -0.000019195    0.000007731
     61        1           0.000009216    0.000006904    0.000003889
     62        6           0.000043293    0.000119180   -0.000054441
     63        8          -0.000088456   -0.000031626    0.000001362
     64        7           0.000115948   -0.000074256    0.000041139
     65        6          -0.000124292    0.000002208    0.000031964
     66        6           0.000018592    0.000065569    0.000012892
     67        8           0.000024535   -0.000029262    0.000002329
     68        7           0.000000387   -0.000007242   -0.000038481
     69        1           0.000037640    0.000005440   -0.000013389
     70        1           0.000022348   -0.000000413   -0.000003770
     71        1          -0.000011154    0.000001077   -0.000010240
     72        1          -0.000013050   -0.000010009    0.000017794
     73        6           0.000032676   -0.000002979    0.000033697
     74        1          -0.000010471    0.000000869   -0.000004065
     75        1          -0.000004428   -0.000002381    0.000001765
     76        1          -0.000010244    0.000007520   -0.000017546
     77        6          -0.000017625    0.000005650    0.000018090
     78        1          -0.000002054   -0.000001688   -0.000005106
     79        1          -0.000001918    0.000000091   -0.000005030
     80        1           0.000001712    0.000000431   -0.000002514
     81       29          -0.000042642   -0.000027190   -0.000113529
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000124292 RMS     0.000024966

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000085918 RMS     0.000011525
 Search for a local minimum.
 Step number  44 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   34   35   36   37   38
                                                     39   40   41   42   43
                                                     44
 DE= -1.77D-06 DEPred=-7.00D-07 R= 2.54D+00
 TightC=F SS=  1.41D+00  RLast= 6.51D-02 DXNew= 3.4241D+00 1.9521D-01
 Trust test= 2.54D+00 RLast= 6.51D-02 DXMaxT set to 2.04D+00
 ITU=  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0
     Eigenvalues ---    0.00012   0.00071   0.00148   0.00214   0.00229
     Eigenvalues ---    0.00230   0.00230   0.00233   0.00305   0.00339
     Eigenvalues ---    0.00397   0.00518   0.00625   0.00662   0.00726
     Eigenvalues ---    0.00868   0.00992   0.01079   0.01268   0.01305
     Eigenvalues ---    0.01379   0.01454   0.01478   0.01512   0.01618
     Eigenvalues ---    0.01786   0.01827   0.01848   0.01866   0.01883
     Eigenvalues ---    0.01972   0.02002   0.02055   0.02117   0.02253
     Eigenvalues ---    0.02284   0.02293   0.02308   0.02403   0.02475
     Eigenvalues ---    0.02689   0.02730   0.02898   0.02999   0.03492
     Eigenvalues ---    0.03558   0.03675   0.03942   0.04007   0.04101
     Eigenvalues ---    0.04171   0.04384   0.04534   0.04600   0.04776
     Eigenvalues ---    0.05141   0.05294   0.05374   0.05381   0.05382
     Eigenvalues ---    0.05382   0.05391   0.05421   0.05479   0.05512
     Eigenvalues ---    0.05522   0.05527   0.05533   0.05676   0.05876
     Eigenvalues ---    0.06353   0.06847   0.07003   0.07426   0.07455
     Eigenvalues ---    0.07520   0.07677   0.08127   0.08264   0.08325
     Eigenvalues ---    0.08829   0.09073   0.09244   0.09452   0.09525
     Eigenvalues ---    0.10417   0.10638   0.11478   0.11864   0.12060
     Eigenvalues ---    0.12432   0.12621   0.12797   0.12888   0.13003
     Eigenvalues ---    0.13149   0.13398   0.13921   0.14628   0.15789
     Eigenvalues ---    0.15899   0.15930   0.15972   0.15981   0.15990
     Eigenvalues ---    0.15995   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16002
     Eigenvalues ---    0.16003   0.16004   0.16005   0.16005   0.16011
     Eigenvalues ---    0.16014   0.16019   0.16030   0.16034   0.16043
     Eigenvalues ---    0.16146   0.16223   0.16365   0.16419   0.16622
     Eigenvalues ---    0.17127   0.18097   0.18648   0.19830   0.21192
     Eigenvalues ---    0.21356   0.21690   0.22145   0.22359   0.22610
     Eigenvalues ---    0.22810   0.22877   0.23091   0.23514   0.23703
     Eigenvalues ---    0.23888   0.24240   0.24548   0.24869   0.25075
     Eigenvalues ---    0.25494   0.25879   0.26287   0.27006   0.27434
     Eigenvalues ---    0.27763   0.28075   0.28099   0.28215   0.29564
     Eigenvalues ---    0.30034   0.30437   0.31018   0.31475   0.31615
     Eigenvalues ---    0.31759   0.33606   0.33658   0.33659   0.33668
     Eigenvalues ---    0.33673   0.33816   0.33838   0.33863   0.33898
     Eigenvalues ---    0.33914   0.33970   0.33982   0.33998   0.34032
     Eigenvalues ---    0.34050   0.34066   0.34090   0.34100   0.34122
     Eigenvalues ---    0.34167   0.34169   0.34180   0.34188   0.34206
     Eigenvalues ---    0.34231   0.34236   0.34252   0.34307   0.34643
     Eigenvalues ---    0.34727   0.35397   0.36078   0.36300   0.36329
     Eigenvalues ---    0.36365   0.36391   0.36480   0.37191   0.39212
     Eigenvalues ---    0.39455   0.40253   0.42363   0.42505   0.42782
     Eigenvalues ---    0.45159   0.45190   0.45388   0.45528   0.45587
     Eigenvalues ---    0.45593   0.45667   0.45760   0.48378   0.48624
     Eigenvalues ---    0.49176   0.49577   0.51259   0.53373   0.54902
     Eigenvalues ---    0.54935   0.55022   0.55597   0.72158   0.78495
     Eigenvalues ---    0.793451000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    44   43   42   41   40
 RFO step:  Lambda=-1.60752365D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.73683   -0.58657   -0.69265    0.59019   -0.04780
 Iteration  1 RMS(Cart)=  0.00281070 RMS(Int)=  0.00001602
 Iteration  2 RMS(Cart)=  0.00001080 RMS(Int)=  0.00000737
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000737
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00001   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00002   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166  -0.00001   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00000   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00000   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00001   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140  -0.00001   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00002   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00001   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00000   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00000   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00000   0.00000   0.00000   0.00000  -0.89220
    R1        2.93354   0.00001   0.00008   0.00003   0.00010   2.93364
    R2        2.07189   0.00000   0.00001   0.00000   0.00000   2.07188
    R3        2.07050   0.00000  -0.00001   0.00000  -0.00001   2.07048
    R4        2.07545   0.00000  -0.00002   0.00000  -0.00001   2.07544
    R5        2.84118   0.00000   0.00002   0.00000   0.00003   2.84120
    R6        2.06969   0.00000   0.00001   0.00000   0.00001   2.06970
    R7        2.07885   0.00000  -0.00001   0.00000  -0.00001   2.07884
    R8        2.62228   0.00000   0.00001   0.00000   0.00001   2.62229
    R9        2.65284   0.00001   0.00000   0.00002   0.00002   2.65286
   R10        2.65440   0.00001   0.00003   0.00000   0.00003   2.65443
   R11        2.03794   0.00000  -0.00001  -0.00001  -0.00002   2.03792
   R12        2.59894  -0.00001  -0.00002  -0.00002  -0.00003   2.59890
   R13        1.91227   0.00000   0.00000   0.00000   0.00001   1.91228
   R14        2.53329   0.00001  -0.00001   0.00002   0.00001   2.53331
   R15        2.03601   0.00000   0.00001  -0.00001   0.00001   2.03602
   R16        4.15404  -0.00005  -0.00083  -0.00064  -0.00147   4.15257
   R17        2.91792   0.00000   0.00001   0.00001   0.00002   2.91795
   R18        2.07399   0.00000   0.00000   0.00000   0.00000   2.07398
   R19        2.07708   0.00000  -0.00001   0.00000  -0.00001   2.07707
   R20        2.07473   0.00000   0.00001   0.00000   0.00000   2.07474
   R21        2.93146   0.00000   0.00002   0.00000   0.00003   2.93149
   R22        2.07610   0.00000   0.00000   0.00000  -0.00001   2.07610
   R23        2.07337   0.00000   0.00000   0.00000   0.00000   2.07337
   R24        2.87121   0.00001   0.00000  -0.00001  -0.00001   2.87120
   R25        2.06922   0.00000  -0.00001   0.00000  -0.00001   2.06922
   R26        2.07529   0.00000  -0.00002   0.00000  -0.00002   2.07527
   R27        2.38011  -0.00001   0.00001   0.00001   0.00002   2.38012
   R28        2.56770  -0.00001  -0.00004  -0.00001  -0.00005   2.56765
   R29        2.11296  -0.00001   0.00011  -0.00002   0.00009   2.11305
   R30        2.91808   0.00001   0.00005   0.00002   0.00006   2.91814
   R31        2.07287   0.00000   0.00000   0.00000   0.00000   2.07287
   R32        2.07034   0.00000  -0.00001   0.00000   0.00000   2.07034
   R33        2.07324   0.00000   0.00000  -0.00001  -0.00001   2.07323
   R34        2.84647   0.00000   0.00001   0.00001   0.00001   2.84648
   R35        2.07923   0.00000  -0.00001   0.00000  -0.00001   2.07923
   R36        2.07947   0.00000   0.00000  -0.00001  -0.00001   2.07946
   R37        2.62005   0.00000   0.00001  -0.00001   0.00000   2.62005
   R38        2.65518  -0.00001  -0.00005  -0.00001  -0.00006   2.65512
   R39        2.65237   0.00000  -0.00001   0.00000   0.00000   2.65236
   R40        2.03609   0.00000   0.00001   0.00000   0.00001   2.03609
   R41        2.59677   0.00000   0.00000   0.00000   0.00000   2.59678
   R42        1.91308   0.00000   0.00000   0.00000   0.00000   1.91309
   R43        2.53207   0.00002   0.00003   0.00001   0.00004   2.53211
   R44        2.04186   0.00000   0.00000   0.00001   0.00002   2.04188
   R45        3.91283   0.00004  -0.00044   0.00019  -0.00025   3.91258
   R46        2.91845   0.00000  -0.00005  -0.00001  -0.00006   2.91839
   R47        2.07242   0.00000   0.00000   0.00000   0.00000   2.07242
   R48        2.07278   0.00000   0.00000   0.00000   0.00001   2.07279
   R49        2.07017   0.00000   0.00001   0.00000   0.00000   2.07017
   R50        2.84191   0.00000   0.00000  -0.00001  -0.00001   2.84189
   R51        2.07916   0.00000   0.00000   0.00000   0.00000   2.07916
   R52        2.07905   0.00000   0.00001   0.00000   0.00001   2.07906
   R53        2.61551   0.00000   0.00002  -0.00001   0.00002   2.61553
   R54        2.65632   0.00001   0.00000   0.00001   0.00001   2.65634
   R55        2.64473  -0.00001  -0.00002   0.00000  -0.00002   2.64471
   R56        2.03251   0.00001   0.00002   0.00000   0.00002   2.03253
   R57        2.59890  -0.00001  -0.00005  -0.00001  -0.00005   2.59885
   R58        1.91312   0.00000   0.00000   0.00000   0.00000   1.91312
   R59        2.52671   0.00002   0.00007   0.00002   0.00008   2.52679
   R60        2.03544   0.00000  -0.00001   0.00000  -0.00001   2.03543
   R61        3.79148   0.00001   0.00011   0.00006   0.00018   3.79166
   R62        1.85468   0.00000   0.00000   0.00001   0.00001   1.85469
   R63        2.50399  -0.00001  -0.00023  -0.00003  -0.00026   2.50373
   R64        3.61882   0.00001  -0.00001   0.00007   0.00007   3.61889
   R65        2.38143   0.00008   0.00005   0.00001   0.00007   2.38150
   R66        2.60142  -0.00009  -0.00005  -0.00007  -0.00010   2.60132
   R67        2.87307  -0.00002  -0.00002  -0.00002  -0.00004   2.87303
   R68        6.61601  -0.00001   0.00134   0.00337   0.00470   6.62072
   R69        2.75937   0.00006   0.00001   0.00007   0.00010   2.75947
   R70        1.91376   0.00000  -0.00001   0.00000  -0.00001   1.91374
   R71        2.89961   0.00001   0.00014  -0.00005   0.00010   2.89971
   R72        2.07102  -0.00003  -0.00008   0.00001  -0.00007   2.07096
   R73        2.07318  -0.00001  -0.00002  -0.00001  -0.00003   2.07315
   R74        2.41544   0.00005   0.00005  -0.00002   0.00002   2.41546
   R75        2.55314   0.00000   0.00000   0.00002   0.00003   2.55316
   R76        4.21930   0.00002   0.00107   0.00079   0.00186   4.22116
   R77        1.91781   0.00000   0.00001   0.00000   0.00001   1.91782
   R78        2.78549  -0.00002  -0.00005  -0.00002  -0.00007   2.78542
   R79        2.07018   0.00000   0.00002   0.00000   0.00003   2.07021
   R80        2.06274   0.00000  -0.00001   0.00000  -0.00001   2.06272
   R81        2.07069   0.00000   0.00000   0.00000   0.00000   2.07069
   R82        2.07151  -0.00001  -0.00003   0.00000  -0.00003   2.07148
   R83        2.06922   0.00000   0.00002   0.00000   0.00002   2.06924
   R84        2.06970   0.00000   0.00000   0.00000   0.00000   2.06970
    A1        1.92454  -0.00001  -0.00005  -0.00002  -0.00006   1.92448
    A2        1.93225   0.00000  -0.00003   0.00000  -0.00004   1.93221
    A3        1.94978  -0.00001  -0.00004  -0.00002  -0.00006   1.94972
    A4        1.88881   0.00000   0.00002   0.00001   0.00004   1.88885
    A5        1.87920   0.00001   0.00006   0.00003   0.00010   1.87930
    A6        1.88724   0.00000   0.00004   0.00000   0.00004   1.88728
    A7        1.97915   0.00001   0.00006   0.00001   0.00009   1.97925
    A8        1.90614   0.00000  -0.00001  -0.00001  -0.00003   1.90611
    A9        1.90982  -0.00001  -0.00006  -0.00001  -0.00007   1.90975
   A10        1.88468   0.00000   0.00004   0.00001   0.00004   1.88473
   A11        1.92216   0.00000  -0.00004  -0.00001  -0.00006   1.92210
   A12        1.85776   0.00000   0.00002   0.00000   0.00002   1.85778
   A13        2.30622   0.00001  -0.00003   0.00001  -0.00003   2.30619
   A14        2.14578  -0.00001   0.00004  -0.00002   0.00003   2.14581
   A15        1.83071   0.00000   0.00000   0.00001   0.00000   1.83072
   A16        1.91821  -0.00001  -0.00002  -0.00001  -0.00003   1.91818
   A17        2.24037   0.00000  -0.00002   0.00002  -0.00001   2.24037
   A18        2.12458   0.00000   0.00004  -0.00001   0.00003   2.12462
   A19        1.89528   0.00001   0.00002  -0.00001   0.00002   1.89530
   A20        2.19127   0.00000  -0.00001   0.00000  -0.00001   2.19126
   A21        2.19662   0.00000  -0.00002   0.00001  -0.00001   2.19661
   A22        1.92265   0.00000  -0.00001   0.00000  -0.00001   1.92264
   A23        2.16173   0.00000   0.00004   0.00001   0.00006   2.16179
   A24        2.19880   0.00000  -0.00003  -0.00002  -0.00005   2.19876
   A25        1.85792   0.00000   0.00002   0.00001   0.00002   1.85794
   A26        2.21588   0.00000  -0.00027   0.00010  -0.00020   2.21568
   A27        2.20583   0.00000   0.00022  -0.00019   0.00005   2.20588
   A28        1.93934   0.00000  -0.00001  -0.00001  -0.00002   1.93932
   A29        1.93538   0.00000  -0.00002   0.00000  -0.00003   1.93535
   A30        1.93061   0.00001   0.00003   0.00000   0.00003   1.93064
   A31        1.89098   0.00000  -0.00001   0.00002   0.00001   1.89099
   A32        1.88221   0.00000  -0.00002  -0.00001  -0.00002   1.88219
   A33        1.88337   0.00000   0.00002   0.00000   0.00002   1.88339
   A34        1.97307  -0.00001  -0.00009  -0.00003  -0.00011   1.97296
   A35        1.91439   0.00000   0.00003   0.00000   0.00002   1.91442
   A36        1.91230   0.00000   0.00002   0.00000   0.00001   1.91232
   A37        1.89337   0.00001   0.00003   0.00000   0.00003   1.89340
   A38        1.89510   0.00001   0.00004   0.00002   0.00006   1.89516
   A39        1.87281   0.00000  -0.00002   0.00001  -0.00001   1.87281
   A40        1.93212  -0.00001  -0.00015  -0.00006  -0.00020   1.93193
   A41        1.93760   0.00000  -0.00006   0.00001  -0.00005   1.93755
   A42        1.90428   0.00000   0.00006   0.00003   0.00009   1.90437
   A43        1.90591   0.00000   0.00002  -0.00001   0.00000   1.90592
   A44        1.89095   0.00000   0.00007   0.00003   0.00010   1.89105
   A45        1.89194   0.00000   0.00006   0.00000   0.00006   1.89200
   A46        2.14476   0.00000   0.00001   0.00000   0.00001   2.14477
   A47        2.00894   0.00000  -0.00002  -0.00001  -0.00002   2.00892
   A48        2.12855   0.00000   0.00000   0.00001   0.00001   2.12855
   A49        1.91293   0.00000  -0.00002  -0.00003  -0.00004   1.91289
   A50        1.93995   0.00000   0.00001   0.00000   0.00001   1.93997
   A51        1.92278   0.00000  -0.00003   0.00000  -0.00003   1.92275
   A52        1.94189  -0.00001  -0.00004   0.00000  -0.00004   1.94185
   A53        1.87909   0.00000   0.00001  -0.00002  -0.00002   1.87907
   A54        1.89205   0.00000   0.00001   0.00001   0.00002   1.89207
   A55        1.88604   0.00001   0.00004   0.00001   0.00005   1.88609
   A56        1.97429  -0.00001  -0.00001   0.00000  -0.00001   1.97428
   A57        1.90375   0.00000  -0.00001  -0.00003  -0.00004   1.90371
   A58        1.90604   0.00000  -0.00001   0.00001  -0.00001   1.90604
   A59        1.91045   0.00000  -0.00001   0.00000  -0.00001   1.91044
   A60        1.90912   0.00000   0.00004   0.00002   0.00006   1.90918
   A61        1.85647   0.00000   0.00000   0.00001   0.00001   1.85648
   A62        2.31185  -0.00001  -0.00014  -0.00001  -0.00015   2.31170
   A63        2.14408   0.00001   0.00014   0.00002   0.00016   2.14424
   A64        1.82718   0.00000   0.00000  -0.00002  -0.00001   1.82717
   A65        1.91142   0.00000   0.00000   0.00003   0.00003   1.91145
   A66        2.24984  -0.00001  -0.00007  -0.00004  -0.00011   2.24973
   A67        2.12159   0.00000   0.00007   0.00001   0.00008   2.12167
   A68        1.90719   0.00000   0.00002   0.00001   0.00003   1.90722
   A69        2.18997   0.00000   0.00003  -0.00001   0.00003   2.19000
   A70        2.18592   0.00000  -0.00005   0.00000  -0.00005   2.18587
   A71        1.90535   0.00000  -0.00002   0.00001  -0.00001   1.90534
   A72        2.19938   0.00001   0.00001   0.00000   0.00001   2.19939
   A73        2.17837  -0.00001   0.00000  -0.00001  -0.00001   2.17837
   A74        1.87363  -0.00001  -0.00001  -0.00003  -0.00003   1.87360
   A75        2.20368   0.00000  -0.00026   0.00008  -0.00017   2.20350
   A76        2.20587   0.00001   0.00026  -0.00005   0.00020   2.20607
   A77        1.94018   0.00000   0.00000  -0.00001  -0.00001   1.94017
   A78        1.94147   0.00000   0.00003  -0.00001   0.00002   1.94149
   A79        1.92390   0.00000   0.00002   0.00000   0.00002   1.92392
   A80        1.89281   0.00000  -0.00001   0.00000  -0.00001   1.89280
   A81        1.88001   0.00000  -0.00003   0.00003   0.00001   1.88002
   A82        1.88339   0.00000  -0.00001  -0.00001  -0.00002   1.88337
   A83        1.94980   0.00000   0.00006  -0.00004   0.00004   1.94983
   A84        1.90966   0.00000   0.00004   0.00000   0.00003   1.90969
   A85        1.90754   0.00000  -0.00004   0.00002  -0.00002   1.90752
   A86        1.91841   0.00000   0.00002   0.00001   0.00003   1.91844
   A87        1.91847   0.00000  -0.00006   0.00000  -0.00006   1.91841
   A88        1.85766   0.00000  -0.00003   0.00001  -0.00002   1.85764
   A89        2.28339   0.00001   0.00011   0.00000   0.00012   2.28350
   A90        2.17092  -0.00001  -0.00009  -0.00002  -0.00011   2.17081
   A91        1.82888   0.00000  -0.00002   0.00001  -0.00001   1.82887
   A92        1.91362   0.00000   0.00001  -0.00001   0.00001   1.91363
   A93        2.24762   0.00000   0.00000   0.00001   0.00001   2.24763
   A94        2.12183  -0.00001  -0.00001  -0.00001  -0.00002   2.12182
   A95        1.90036   0.00000   0.00003  -0.00001   0.00002   1.90038
   A96        2.19308   0.00000  -0.00003   0.00000  -0.00004   2.19304
   A97        2.18975   0.00000   0.00000   0.00002   0.00002   2.18976
   A98        1.90927  -0.00001  -0.00002   0.00001  -0.00001   1.90926
   A99        2.19785   0.00001   0.00011   0.00001   0.00012   2.19797
   A100       2.17606  -0.00001  -0.00009  -0.00002  -0.00011   2.17595
   A101       1.87263   0.00000   0.00000   0.00000  -0.00001   1.87262
   A102       2.19485   0.00004   0.00031   0.00000   0.00031   2.19517
   A103       2.21419  -0.00004  -0.00037   0.00002  -0.00035   2.21384
   A104       1.77383   0.00003  -0.00009  -0.00009  -0.00017   1.77366
   A105       2.00016  -0.00004   0.00022  -0.00013   0.00009   2.00025
   A106       2.29111   0.00001   0.00056   0.00030   0.00085   2.29196
   A107       2.12949  -0.00002  -0.00007  -0.00013  -0.00020   2.12929
   A108       2.12711   0.00001   0.00009   0.00001   0.00010   2.12721
   A109       2.02645   0.00001  -0.00001   0.00011   0.00010   2.02655
   A110       1.92381   0.00004   0.00015  -0.00023  -0.00010   1.92371
   A111       2.14127  -0.00001  -0.00012  -0.00013  -0.00024   2.14103
   A112       2.07166   0.00002   0.00012   0.00008   0.00020   2.07186
   A113       2.07015  -0.00001  -0.00001   0.00005   0.00003   2.07019
   A114       1.98309   0.00000  -0.00005  -0.00007  -0.00012   1.98297
   A115       1.88916  -0.00002  -0.00018  -0.00006  -0.00024   1.88892
   A116       1.91609  -0.00002  -0.00011   0.00000  -0.00011   1.91598
   A117       1.83697   0.00001   0.00019   0.00007   0.00027   1.83724
   A118       1.93823   0.00001  -0.00011   0.00006  -0.00005   1.93818
   A119       1.89640   0.00001   0.00028   0.00000   0.00028   1.89668
   A120       2.11153   0.00001   0.00014  -0.00001   0.00012   2.11165
   A121       2.02838   0.00002  -0.00014  -0.00001  -0.00013   2.02825
   A122       2.14252  -0.00002   0.00000   0.00000   0.00001   2.14253
   A123       2.04545   0.00000  -0.00030   0.00005  -0.00025   2.04521
   A124       2.06310   0.00000   0.00003  -0.00001   0.00001   2.06311
   A125       2.16369   0.00000   0.00005  -0.00001   0.00004   2.16372
   A126       2.04337   0.00000  -0.00011   0.00001  -0.00010   2.04327
   A127       1.92145   0.00000  -0.00005   0.00003  -0.00003   1.92142
   A128       1.89169   0.00000   0.00006  -0.00002   0.00004   1.89173
   A129       1.91116   0.00002   0.00008   0.00005   0.00013   1.91129
   A130       1.91074   0.00000   0.00003   0.00000   0.00003   1.91076
   A131       1.92148  -0.00002  -0.00018  -0.00005  -0.00023   1.92125
   A132       1.90701  -0.00001   0.00006   0.00000   0.00006   1.90707
   A133       1.90298   0.00000   0.00003   0.00002   0.00005   1.90303
   A134       1.90502   0.00000  -0.00003   0.00000  -0.00003   1.90499
   A135       1.97849   0.00000  -0.00005   0.00000  -0.00005   1.97844
   A136       1.87329   0.00000   0.00004  -0.00002   0.00002   1.87332
   A137       1.89642   0.00000   0.00009  -0.00001   0.00008   1.89650
   A138       1.90477   0.00000  -0.00008   0.00001  -0.00007   1.90470
   A139       1.89408   0.00001   0.00107   0.00077   0.00182   1.89590
   A140       1.60803   0.00000   0.00051   0.00009   0.00057   1.60860
   A141       1.70724  -0.00001  -0.00022  -0.00010  -0.00029   1.70695
   A142       3.07124   0.00001  -0.00038  -0.00006  -0.00044   3.07080
   A143       1.78221   0.00003  -0.00031   0.00015  -0.00014   1.78207
   A144       1.61960  -0.00002  -0.00006  -0.00014  -0.00020   1.61940
   A145       1.58149   0.00000  -0.00027   0.00003  -0.00024   1.58125
   A146       1.30719  -0.00001  -0.00013  -0.00031  -0.00045   1.30674
   A147       1.49231   0.00001   0.00030   0.00049   0.00075   1.49306
   A148       1.50706   0.00001  -0.00031  -0.00008  -0.00039   1.50666
   A149       1.46873   0.00000  -0.00069  -0.00054  -0.00119   1.46754
   A150       1.47999   0.00002   0.00031   0.00002   0.00033   1.48032
   A151       1.30035  -0.00002  -0.00066  -0.00062  -0.00127   1.29908
   A152       3.09543  -0.00001  -0.00001  -0.00033  -0.00035   3.09508
   A153       3.67629   0.00003   0.00076   0.00091   0.00168   3.67798
   A154       3.31527  -0.00001   0.00028  -0.00001   0.00028   3.31555
   A155       3.33098   0.00000   0.00022   0.00006   0.00027   3.33125
   A156       3.13481   0.00001   0.00004   0.00013   0.00019   3.13500
   A157       3.26302  -0.00003  -0.00002   0.00004   0.00002   3.26304
    D1        3.12604   0.00000   0.00012   0.00005   0.00016   3.12620
    D2        1.02348   0.00000   0.00004   0.00003   0.00007   1.02355
    D3       -1.00371   0.00000   0.00006   0.00004   0.00010  -1.00361
    D4        1.03631   0.00000   0.00014   0.00005   0.00018   1.03649
    D5       -1.06625   0.00000   0.00006   0.00003   0.00008  -1.06617
    D6       -3.09345   0.00000   0.00008   0.00004   0.00012  -3.09333
    D7       -1.06811   0.00000   0.00014   0.00006   0.00020  -1.06791
    D8        3.11252   0.00000   0.00006   0.00004   0.00010   3.11262
    D9        1.08532   0.00000   0.00008   0.00005   0.00014   1.08546
   D10       -1.88772   0.00000   0.00148   0.00087   0.00234  -1.88538
   D11        1.21565   0.00000   0.00150   0.00082   0.00232   1.21797
   D12        0.22694   0.00000   0.00153   0.00087   0.00240   0.22934
   D13       -2.95288   0.00001   0.00155   0.00083   0.00238  -2.95049
   D14        2.24882   0.00000   0.00154   0.00087   0.00241   2.25123
   D15       -0.93100   0.00001   0.00157   0.00083   0.00240  -0.92860
   D16        3.10584   0.00000  -0.00007  -0.00001  -0.00007   3.10577
   D17       -0.04242   0.00000  -0.00013  -0.00027  -0.00040  -0.04282
   D18       -0.00257   0.00000  -0.00009   0.00003  -0.00006  -0.00262
   D19        3.13236  -0.00001  -0.00015  -0.00023  -0.00038   3.13198
   D20       -3.11270   0.00000   0.00002   0.00017   0.00019  -3.11252
   D21        0.03468   0.00000   0.00009   0.00013   0.00022   0.03490
   D22       -0.00043   0.00001   0.00004   0.00013   0.00017  -0.00026
   D23       -3.13624   0.00000   0.00011   0.00010   0.00021  -3.13603
   D24        0.00466   0.00000   0.00011  -0.00019  -0.00008   0.00458
   D25       -3.05042   0.00000   0.00054   0.00086   0.00139  -3.04903
   D26       -3.13078   0.00000   0.00016   0.00005   0.00022  -3.13056
   D27        0.09732   0.00000   0.00059   0.00110   0.00169   0.09901
   D28        0.00343  -0.00001   0.00003  -0.00026  -0.00023   0.00320
   D29       -3.13443   0.00000  -0.00006  -0.00012  -0.00018  -3.13461
   D30        3.13922  -0.00001  -0.00004  -0.00023  -0.00027   3.13895
   D31        0.00135   0.00000  -0.00013  -0.00009  -0.00022   0.00114
   D32       -0.00491   0.00001  -0.00009   0.00028   0.00019  -0.00472
   D33        3.05082   0.00000  -0.00054  -0.00075  -0.00128   3.04953
   D34        3.13286   0.00000   0.00000   0.00013   0.00014   3.13299
   D35       -0.09460   0.00000  -0.00045  -0.00089  -0.00134  -0.09594
   D36        1.68470   0.00000  -0.00240  -0.00140  -0.00379   1.68091
   D37       -2.96367  -0.00002  -0.00223  -0.00147  -0.00370  -2.96737
   D38        0.05649   0.00001  -0.00221  -0.00151  -0.00372   0.05278
   D39       -2.02091   0.00000   0.01412   0.00950   0.02363  -1.99728
   D40       -1.45011  -0.00001  -0.00244  -0.00153  -0.00398  -1.45409
   D41       -1.35377   0.00001  -0.00188  -0.00016  -0.00203  -1.35581
   D42        0.28103  -0.00002  -0.00171  -0.00023  -0.00194   0.27909
   D43       -2.98199   0.00001  -0.00169  -0.00027  -0.00196  -2.98395
   D44        1.22380   0.00000   0.01464   0.01074   0.02539   1.24919
   D45        1.79460  -0.00001  -0.00192  -0.00029  -0.00223   1.79237
   D46        1.09419   0.00000   0.00036   0.00011   0.00046   1.09465
   D47       -3.07354   0.00000   0.00036   0.00008   0.00044  -3.07310
   D48       -1.02199   0.00000   0.00036   0.00010   0.00045  -1.02154
   D49       -1.01007   0.00000   0.00039   0.00009   0.00048  -1.00959
   D50        1.10538   0.00000   0.00039   0.00006   0.00046   1.10584
   D51       -3.12626   0.00000   0.00039   0.00008   0.00047  -3.12579
   D52       -3.09897   0.00000   0.00036   0.00009   0.00045  -3.09852
   D53       -0.98352   0.00000   0.00036   0.00007   0.00043  -0.98309
   D54        1.06803   0.00000   0.00035   0.00008   0.00044   1.06847
   D55       -1.05259   0.00000   0.00056  -0.00002   0.00054  -1.05204
   D56        1.06720   0.00000   0.00045  -0.00007   0.00038   1.06758
   D57       -3.13201   0.00000   0.00053  -0.00004   0.00049  -3.13152
   D58        3.10329   0.00000   0.00056   0.00001   0.00057   3.10386
   D59       -1.06010   0.00000   0.00045  -0.00004   0.00040  -1.05970
   D60        1.02387   0.00000   0.00053  -0.00002   0.00051   1.02438
   D61        1.07329   0.00000   0.00055  -0.00002   0.00053   1.07382
   D62       -3.09011   0.00000   0.00043  -0.00007   0.00037  -3.08974
   D63       -1.00613   0.00000   0.00052  -0.00004   0.00047  -1.00566
   D64       -0.99176   0.00000  -0.00094   0.00000  -0.00094  -0.99270
   D65        2.10409   0.00001  -0.00109  -0.00002  -0.00111   2.10298
   D66       -3.13013   0.00000  -0.00078   0.00004  -0.00075  -3.13087
   D67       -0.03428   0.00001  -0.00094   0.00001  -0.00092  -0.03520
   D68        1.09569   0.00000  -0.00091   0.00002  -0.00088   1.09480
   D69       -2.09165   0.00001  -0.00106   0.00000  -0.00106  -2.09271
   D70       -2.99252   0.00000   0.00030   0.00013   0.00043  -2.99209
   D71        0.10380   0.00001   0.00015   0.00010   0.00025   0.10405
   D72       -0.02841   0.00001  -0.00026   0.00025  -0.00001  -0.02842
   D73        2.31005   0.00000   0.00056   0.00010   0.00066   2.31070
   D74       -1.05834   0.00000  -0.00002  -0.00019  -0.00021  -1.05855
   D75        1.07216   0.00000  -0.00005  -0.00021  -0.00026   1.07191
   D76        3.09438   0.00000  -0.00006  -0.00021  -0.00027   3.09411
   D77       -3.13973   0.00000  -0.00003  -0.00016  -0.00018  -3.13991
   D78       -1.00923   0.00000  -0.00005  -0.00018  -0.00023  -1.00946
   D79        1.01299   0.00000  -0.00006  -0.00018  -0.00024   1.01275
   D80        1.05212   0.00000  -0.00003  -0.00017  -0.00020   1.05192
   D81       -3.10056   0.00000  -0.00005  -0.00020  -0.00025  -3.10081
   D82       -1.07834   0.00000  -0.00006  -0.00020  -0.00026  -1.07860
   D83        0.24000   0.00001   0.00078   0.00030   0.00108   0.24108
   D84       -2.91689   0.00001   0.00049   0.00027   0.00076  -2.91613
   D85       -1.88675   0.00001   0.00081   0.00034   0.00114  -1.88560
   D86        1.23955   0.00001   0.00051   0.00031   0.00082   1.24037
   D87        2.36874   0.00001   0.00079   0.00032   0.00111   2.36985
   D88       -0.78815   0.00001   0.00049   0.00029   0.00079  -0.78736
   D89        3.13149   0.00000  -0.00023  -0.00005  -0.00027   3.13122
   D90        0.01771   0.00000  -0.00017  -0.00018  -0.00035   0.01736
   D91        0.00319   0.00000   0.00003  -0.00002   0.00001   0.00319
   D92       -3.11060   0.00000   0.00009  -0.00016  -0.00007  -3.11067
   D93       -3.13191   0.00000   0.00022   0.00005   0.00026  -3.13165
   D94       -0.00461   0.00000   0.00013   0.00008   0.00021  -0.00440
   D95       -0.00198  -0.00001  -0.00001   0.00003   0.00002  -0.00197
   D96        3.12532   0.00000  -0.00010   0.00006  -0.00004   3.12528
   D97       -0.00329   0.00000  -0.00003   0.00001  -0.00003  -0.00331
   D98       -3.14071   0.00001   0.00079   0.00042   0.00121  -3.13950
   D99        3.11291   0.00001  -0.00009   0.00013   0.00004   3.11295
   D100      -0.02451   0.00001   0.00073   0.00054   0.00128  -0.02323
   D101       0.00001   0.00001  -0.00001  -0.00002  -0.00003  -0.00002
   D102      -3.12831   0.00001   0.00001   0.00020   0.00021  -3.12810
   D103      -3.12734   0.00000   0.00008  -0.00005   0.00002  -3.12732
   D104       0.02753   0.00000   0.00010   0.00017   0.00026   0.02779
   D105       0.00197  -0.00001   0.00003   0.00001   0.00003   0.00201
   D106       3.13939  -0.00001  -0.00080  -0.00041  -0.00121   3.13818
   D107       3.13048  -0.00001   0.00001  -0.00021  -0.00020   3.13029
   D108      -0.01528  -0.00002  -0.00082  -0.00062  -0.00144  -0.01672
   D109      -0.00161   0.00000   0.00110  -0.00002   0.00105  -0.00056
   D110      -1.62810   0.00001   0.00051  -0.00013   0.00039  -1.62772
   D111       1.71677   0.00000   0.00084  -0.00008   0.00076   1.71753
   D112      -3.10426   0.00000   0.00019  -0.00066  -0.00042  -3.10468
   D113      -3.13826   0.00001   0.00208   0.00047   0.00252  -3.13574
   D114       1.51843   0.00002   0.00149   0.00036   0.00186   1.52029
   D115      -1.41988   0.00001   0.00182   0.00041   0.00223  -1.41765
   D116       0.04227   0.00001   0.00117  -0.00017   0.00105   0.04332
   D117      -1.06142   0.00000  -0.00002   0.00009   0.00008  -1.06134
   D118       3.09336   0.00000  -0.00011   0.00011   0.00000   3.09336
   D119       1.06559   0.00000  -0.00007   0.00008   0.00001   1.06560
   D120       1.04987   0.00000  -0.00002   0.00008   0.00006   1.04993
   D121      -1.07853   0.00000  -0.00011   0.00010  -0.00002  -1.07855
   D122      -3.10631   0.00000  -0.00007   0.00007   0.00000  -3.10631
   D123       3.13835   0.00000   0.00000   0.00006   0.00006   3.13841
   D124       1.00995   0.00000  -0.00009   0.00007  -0.00002   1.00993
   D125      -1.01783   0.00000  -0.00006   0.00005  -0.00001  -1.01784
   D126       0.11494   0.00000   0.00035  -0.00088  -0.00053   0.11441
   D127      -3.02942   0.00000  -0.00003  -0.00091  -0.00094  -3.03035
   D128       2.23830   0.00000   0.00045  -0.00090  -0.00045   2.23785
   D129      -0.90606   0.00000   0.00008  -0.00093  -0.00085  -0.90691
   D130      -2.00576  -0.00001   0.00040  -0.00088  -0.00049  -2.00625
   D131       1.13306   0.00000   0.00002  -0.00091  -0.00089   1.13217
   D132      -3.13999   0.00000  -0.00047  -0.00011  -0.00059  -3.14058
   D133       0.01743   0.00000  -0.00038   0.00009  -0.00028   0.01715
   D134       0.00396  -0.00001  -0.00015  -0.00009  -0.00024   0.00372
   D135      -3.12180   0.00000  -0.00006   0.00012   0.00006  -3.12174
   D136       3.13979   0.00000   0.00039   0.00002   0.00041   3.14020
   D137       0.00048   0.00000   0.00009   0.00001   0.00010   0.00058
   D138      -0.00397   0.00000   0.00010   0.00000   0.00010  -0.00387
   D139       3.13991   0.00000  -0.00021  -0.00001  -0.00022   3.13969
   D140      -0.00254   0.00001   0.00015   0.00015   0.00031  -0.00224
   D141       3.08319  -0.00001  -0.00109   0.00053  -0.00056   3.08263
   D142       3.12457   0.00000   0.00007  -0.00004   0.00003   3.12460
   D143      -0.07288  -0.00001  -0.00118   0.00034  -0.00083  -0.07372
   D144       0.00256   0.00000  -0.00001   0.00010   0.00009   0.00265
   D145      -3.13531   0.00000  -0.00020  -0.00012  -0.00032  -3.13564
   D146      -3.14131   0.00000   0.00030   0.00011   0.00040  -3.14091
   D147       0.00400   0.00000   0.00010  -0.00011  -0.00001   0.00399
   D148      -0.00004  -0.00001  -0.00009  -0.00015  -0.00024  -0.00028
   D149      -3.08498   0.00000   0.00115  -0.00054   0.00061  -3.08437
   D150       3.13789   0.00000   0.00010   0.00007   0.00017   3.13806
   D151       0.05295   0.00001   0.00133  -0.00032   0.00102   0.05397
   D152      -1.40991   0.00002   0.00030  -0.00030   0.00001  -1.40989
   D153       0.48673   0.00002   0.00140   0.00047   0.00187   0.48860
   D154       1.78878   0.00001   0.00130   0.00021   0.00149   1.79026
   D155       3.09291  -0.00001   0.00065  -0.00044   0.00020   3.09311
   D156       1.66501   0.00000  -0.00117   0.00015  -0.00100   1.66401
   D157      -2.72154   0.00000  -0.00006   0.00092   0.00086  -2.72068
   D158      -1.41949  -0.00001  -0.00017   0.00066   0.00047  -1.41901
   D159      -0.11535  -0.00003  -0.00082   0.00001  -0.00081  -0.11617
   D160       1.89086   0.00000   0.00168   0.00044   0.00210   1.89297
   D161      -0.00793  -0.00001   0.00065  -0.00033   0.00031  -0.00762
   D162      -1.31256   0.00001   0.00078   0.00000   0.00079  -1.31177
   D163      -2.61998   0.00003   0.00142   0.00060   0.00202  -2.61796
   D164      -0.45097  -0.00001   0.00066   0.00038   0.00103  -0.44995
   D165      -2.34977  -0.00001  -0.00037  -0.00039  -0.00077  -2.35053
   D166       2.62879   0.00000  -0.00025  -0.00006  -0.00029   2.62850
   D167       1.32137   0.00002   0.00040   0.00054   0.00094   1.32231
   D168       0.89819   0.00000   0.00026   0.00032   0.00058   0.89877
   D169      -2.26173   0.00000   0.00054   0.00024   0.00078  -2.26095
   D170       0.03295   0.00002   0.00078  -0.00034   0.00044   0.03338
   D171      -3.12405   0.00002  -0.00044   0.00009  -0.00035  -3.12440
   D172      -3.09132   0.00002   0.00051  -0.00026   0.00024  -3.09107
   D173       0.03487   0.00001  -0.00071   0.00017  -0.00054   0.03433
   D174      -1.12742   0.00000   0.00031   0.00042   0.00073  -1.12669
   D175       0.91394   0.00000   0.00036   0.00041   0.00077   0.91470
   D176       3.04093   0.00000   0.00020   0.00042   0.00062   3.04155
   D177       1.99687   0.00000   0.00058   0.00034   0.00092   1.99779
   D178      -2.24496   0.00001   0.00063   0.00033   0.00096  -2.24400
   D179      -0.11797   0.00000   0.00047   0.00035   0.00081  -0.11716
   D180       0.33789  -0.00001  -0.01743  -0.01138  -0.02882   0.30907
   D181       2.92673  -0.00002  -0.00115  -0.00065  -0.00178   2.92495
   D182       1.28395   0.00001  -0.00102  -0.00040  -0.00140   1.28255
   D183      -1.74687  -0.00002  -0.00122  -0.00043  -0.00165  -1.74853
   D184      -0.24233   0.00000  -0.00066  -0.00021  -0.00087  -0.24320
   D185      -1.76926   0.00000   0.00028  -0.00029  -0.00002  -1.76928
   D186       0.26432   0.00000   0.00037  -0.00028   0.00009   0.26440
   D187       2.33176   0.00000   0.00055  -0.00032   0.00023   2.33199
   D188       1.38772   0.00000   0.00149  -0.00072   0.00077   1.38849
   D189      -2.86189   0.00001   0.00159  -0.00071   0.00087  -2.86101
   D190      -0.79444   0.00000   0.00176  -0.00075   0.00101  -0.79343
   D191       0.78303   0.00001  -0.00198   0.00024  -0.00174   0.78129
   D192      -2.39902   0.00000  -0.00170  -0.00018  -0.00188  -2.40090
   D193      -1.28086   0.00002  -0.00186   0.00031  -0.00156  -1.28242
   D194       1.82027   0.00002  -0.00158  -0.00012  -0.00170   1.81858
   D195       2.95329  -0.00001  -0.00225   0.00023  -0.00202   2.95127
   D196      -0.22876  -0.00001  -0.00197  -0.00019  -0.00217  -0.23092
   D197       1.26622   0.00001   0.00204   0.00056   0.00261   1.26883
   D198      -1.83221   0.00001   0.00175   0.00102   0.00277  -1.82945
   D199      -0.00329  -0.00001  -0.00074   0.00010  -0.00065  -0.00394
   D200      -2.96677   0.00000  -0.00054   0.00026  -0.00028  -2.96705
   D201       3.09706  -0.00001  -0.00045  -0.00034  -0.00079   3.09627
   D202       0.13358  -0.00001  -0.00025  -0.00018  -0.00042   0.13316
   D203       1.95355   0.00000  -0.00119  -0.00081  -0.00196   1.95159
   D204      -2.73439   0.00000  -0.00072  -0.00074  -0.00145  -2.73583
   D205       0.26231   0.00001  -0.00105  -0.00070  -0.00173   0.26058
   D206      -1.22747   0.00001  -0.00029  -0.00018  -0.00049  -1.22797
   D207      -2.28892   0.00000  -0.00009   0.00047   0.00038  -2.28854
   D208      -0.19947   0.00000  -0.00005   0.00048   0.00042  -0.19905
   D209       1.87944   0.00001   0.00011   0.00049   0.00060   1.88003
   D210       1.02894   0.00000   0.00010   0.00063   0.00073   1.02967
   D211       3.11838   0.00001   0.00014   0.00064   0.00077   3.11916
   D212      -1.08589   0.00001   0.00030   0.00065   0.00095  -1.08495
         Item               Value     Threshold  Converged?
 Maximum Force            0.000086     0.000450     YES
 RMS     Force            0.000012     0.000300     YES
 Maximum Displacement     0.013465     0.001800     NO 
 RMS     Displacement     0.002816     0.001200     NO 
 Predicted change in Energy=-4.831896D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.593640    3.268655   -2.277800
      2          6           0        4.061099    1.943189   -2.885698
      3          6           0        2.663836    1.603713   -2.446471
      4          6           0        2.167943    0.633527   -1.587161
      5          7           0        1.535777    2.329362   -2.860795
      6          6           0        0.422824    1.791961   -2.257528
      7          7           0        0.773755    0.762216   -1.474203
      8          6           0        5.406325    0.796658    0.707361
      9          6           0        5.905198   -0.351957    1.610739
     10          6           0        5.291928   -1.727372    1.238456
     11          6           0        3.778502   -1.693215    1.368372
     12          8           0        3.190786   -1.383530    2.438439
     13          8           0        3.095564   -1.968038    0.226338
     14          6           0        0.094466    4.819994    3.052372
     15          6           0       -0.549669    3.691327    3.886515
     16          6           0       -0.802730    2.438051    3.090162
     17          6           0       -0.358643    2.013400    1.847278
     18          7           0       -1.609855    1.387507    3.558144
     19          6           0       -1.638309    0.384457    2.619322
     20          7           0       -0.886369    0.742776    1.569742
     21          6           0       -4.385969    4.131607   -0.954212
     22          6           0       -4.805137    2.924992   -1.822191
     23          6           0       -3.854030    1.770511   -1.666701
     24          6           0       -2.781562    1.590446   -0.810506
     25          7           0       -3.908323    0.589461   -2.427023
     26          6           0       -2.892909   -0.246125   -2.024472
     27          7           0       -2.197095    0.340608   -1.044943
     28          1           0        5.618462    3.457878   -2.618403
     29          1           0        4.600213    3.217822   -1.183347
     30          1           0        3.978908    4.128408   -2.576359
     31          1           0        4.718871    1.119907   -2.587217
     32          1           0        4.109968    1.998545   -3.983290
     33          1           0        2.711206   -0.134548   -1.059981
     34          1           0        1.542846    3.113078   -3.500911
     35          1           0       -0.578659    2.159000   -2.409624
     36          1           0        4.323047    0.939126    0.810938
     37          1           0        5.628554    0.589244   -0.348905
     38          1           0        5.897075    1.741185    0.976479
     39          1           0        6.999023   -0.428302    1.542261
     40          1           0        5.658349   -0.130587    2.656618
     41          1           0        5.559225   -2.012551    0.215611
     42          1           0        5.680627   -2.491883    1.924346
     43          1           0        1.067681    4.510324    2.652140
     44          1           0        0.258305    5.704946    3.677114
     45          1           0       -0.548850    5.110768    2.212587
     46          1           0        0.103768    3.457440    4.740289
     47          1           0       -1.498440    4.051744    4.311743
     48          1           0        0.306128    2.510355    1.160238
     49          1           0       -2.085461    1.365076    4.451549
     50          1           0       -2.186383   -0.543463    2.697364
     51          1           0       -4.377331    3.869377    0.110618
     52          1           0       -3.387814    4.492491   -1.230938
     53          1           0       -5.092200    4.958265   -1.088256
     54          1           0       -4.852168    3.232370   -2.877581
     55          1           0       -5.822519    2.612591   -1.543339
     56          1           0       -2.407706    2.253264   -0.050405
     57          1           0       -4.582938    0.386170   -3.153989
     58          1           0       -2.678900   -1.221230   -2.428854
     59          8           0        0.793168   -1.392910    0.760418
     60          1           0        0.948668   -1.129606    1.693023
     61          1           0        2.006810   -1.766840    0.382716
     62          6           0       -3.252152   -3.223656    1.088440
     63          8           0       -2.773742   -2.285174    1.780223
     64          7           0       -2.450689   -4.085035    0.373882
     65          6           0       -0.992781   -4.004872    0.393882
     66          6           0       -0.397446   -3.325293   -0.846406
     67          8           0       -0.900373   -2.245701   -1.310480
     68          7           0        0.702129   -3.905801   -1.374945
     69          1           0       -0.695741   -3.373845    1.239208
     70          1           0       -0.567874   -5.006173    0.536698
     71          1           0       -2.888866   -4.812736   -0.177512
     72          1           0        1.066137   -4.740563   -0.927040
     73          6           0        1.533892   -3.291086   -2.425142
     74          1           0        1.714435   -4.010487   -3.231370
     75          1           0        1.001931   -2.424798   -2.822677
     76          1           0        2.486075   -2.963625   -1.992923
     77          6           0       -4.748151   -3.484070    1.013523
     78          1           0       -5.110219   -3.776883    2.005886
     79          1           0       -5.260992   -2.556108    0.739865
     80          1           0       -5.017158   -4.267575    0.297072
     81         29           0       -0.553987   -0.373844   -0.141819
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0940295      0.0735060      0.0624790
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5141.3364363705 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33906 LenP2D=  122879.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000312   -0.000129   -0.000027 Ang=  -0.04 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47929834     A.U. after   15 cycles
            NFock= 15  Conv=0.29D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33906 LenP2D=  122879.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000003704    0.000000006    0.000004140
      3        6          -0.000010072    0.000010189    0.000007001
      4        6          -0.000007183   -0.000009269   -0.000003787
      5        7           0.000013792    0.000002732    0.000009377
      6        6           0.000004977   -0.000016770   -0.000008692
      7        7          -0.000007842    0.000041106    0.000035694
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000002197    0.000006455    0.000005241
     10        6          -0.000009186   -0.000005976    0.000002005
     11        6           0.000012754   -0.000013175    0.000001511
     12        8          -0.000003334    0.000002844   -0.000004369
     13        8           0.000001107    0.000013897    0.000001962
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000003786    0.000006599    0.000010177
     16        6           0.000005532   -0.000011304   -0.000011799
     17        6          -0.000022054    0.000014066    0.000007959
     18        7           0.000002519    0.000005600    0.000000219
     19        6          -0.000012472    0.000009333    0.000021050
     20        7           0.000051080   -0.000052015    0.000034081
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000005935    0.000002965    0.000003161
     23        6           0.000001334   -0.000001023    0.000016944
     24        6           0.000005631   -0.000004633   -0.000018171
     25        7           0.000002112    0.000011102    0.000006073
     26        6          -0.000004140    0.000010969   -0.000022480
     27        7          -0.000014526   -0.000052819    0.000023399
     28        1           0.000000471    0.000002183   -0.000000167
     29        1           0.000000623    0.000000071   -0.000000707
     30        1           0.000001426    0.000002661    0.000000790
     31        1          -0.000001328    0.000001734   -0.000003421
     32        1           0.000001904   -0.000003206    0.000000237
     33        1           0.000002351    0.000005180   -0.000000558
     34        1          -0.000000119    0.000001316   -0.000002039
     35        1          -0.000001441    0.000003407   -0.000002116
     36        1           0.000000202    0.000000583    0.000001058
     37        1          -0.000000693    0.000000454   -0.000000912
     38        1           0.000000335   -0.000000414   -0.000000349
     39        1          -0.000000618   -0.000001486   -0.000000257
     40        1           0.000001235    0.000000511   -0.000002273
     41        1           0.000001121    0.000000637    0.000000103
     42        1          -0.000000278    0.000004387   -0.000003575
     43        1          -0.000001350   -0.000001063    0.000000979
     44        1          -0.000002620    0.000000133    0.000001412
     45        1          -0.000000818    0.000003354    0.000000844
     46        1          -0.000006579   -0.000001287   -0.000007309
     47        1          -0.000003086    0.000005873    0.000003868
     48        1           0.000007485   -0.000008161   -0.000005204
     49        1          -0.000002524    0.000001379    0.000001080
     50        1           0.000012049   -0.000004003   -0.000006663
     51        1          -0.000001477    0.000000508   -0.000001503
     52        1           0.000000223   -0.000000410   -0.000000598
     53        1          -0.000001057   -0.000000399   -0.000001484
     54        1          -0.000005252   -0.000003796   -0.000001178
     55        1           0.000000555    0.000001824   -0.000006555
     56        1          -0.000002793    0.000002856    0.000006888
     57        1          -0.000001144   -0.000002306   -0.000001000
     58        1           0.000000109    0.000002000    0.000002516
     59        8          -0.000064394    0.000020934   -0.000033074
     60        1           0.000050789   -0.000017670    0.000009254
     61        1           0.000015878   -0.000004524   -0.000006716
     62        6           0.000019375    0.000064176   -0.000037680
     63        8          -0.000042862   -0.000024760    0.000007907
     64        7           0.000065322   -0.000025259    0.000049587
     65        6          -0.000054515   -0.000011194   -0.000033900
     66        6           0.000009867    0.000008773    0.000025014
     67        8           0.000010219    0.000022639    0.000027486
     68        7          -0.000008928    0.000007737   -0.000022966
     69        1           0.000006701   -0.000004681    0.000001040
     70        1           0.000006459   -0.000000034    0.000010147
     71        1          -0.000006053   -0.000006958   -0.000016991
     72        1          -0.000001766   -0.000003744    0.000010587
     73        6           0.000014488    0.000004212    0.000008944
     74        1          -0.000001306   -0.000004548   -0.000005023
     75        1          -0.000005144   -0.000003720    0.000003988
     76        1          -0.000004420    0.000002952   -0.000004069
     77        6          -0.000017501   -0.000006281    0.000004019
     78        1          -0.000000449    0.000001608   -0.000000538
     79        1          -0.000002347    0.000002092   -0.000000491
     80        1           0.000002965    0.000004320    0.000002212
     81       29          -0.000016381    0.000004789   -0.000088559
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000088559 RMS     0.000015822

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000056052 RMS     0.000007971
 Search for a local minimum.
 Step number  45 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   35   36   37   38   39
                                                     40   41   42   43   44
                                                     45
 DE= -2.00D-06 DEPred=-4.83D-07 R= 4.13D+00
 TightC=F SS=  1.41D+00  RLast= 4.82D-02 DXNew= 3.4241D+00 1.4465D-01
 Trust test= 4.13D+00 RLast= 4.82D-02 DXMaxT set to 2.04D+00
 ITU=  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00011   0.00075   0.00140   0.00206   0.00229
     Eigenvalues ---    0.00230   0.00230   0.00233   0.00306   0.00325
     Eigenvalues ---    0.00399   0.00520   0.00602   0.00649   0.00713
     Eigenvalues ---    0.00869   0.01019   0.01064   0.01197   0.01332
     Eigenvalues ---    0.01386   0.01408   0.01475   0.01512   0.01630
     Eigenvalues ---    0.01783   0.01828   0.01845   0.01864   0.01874
     Eigenvalues ---    0.01973   0.02001   0.02059   0.02115   0.02239
     Eigenvalues ---    0.02274   0.02303   0.02334   0.02406   0.02501
     Eigenvalues ---    0.02695   0.02701   0.02902   0.03013   0.03497
     Eigenvalues ---    0.03560   0.03700   0.03946   0.04018   0.04118
     Eigenvalues ---    0.04172   0.04386   0.04521   0.04596   0.04769
     Eigenvalues ---    0.05124   0.05286   0.05373   0.05381   0.05382
     Eigenvalues ---    0.05383   0.05392   0.05422   0.05477   0.05512
     Eigenvalues ---    0.05522   0.05526   0.05533   0.05633   0.05765
     Eigenvalues ---    0.06359   0.06847   0.06996   0.07433   0.07458
     Eigenvalues ---    0.07510   0.07680   0.08064   0.08305   0.08477
     Eigenvalues ---    0.08755   0.09066   0.09242   0.09452   0.09526
     Eigenvalues ---    0.09778   0.10646   0.11162   0.11821   0.12148
     Eigenvalues ---    0.12562   0.12653   0.12820   0.12896   0.12997
     Eigenvalues ---    0.13160   0.13372   0.13616   0.14395   0.15823
     Eigenvalues ---    0.15893   0.15937   0.15966   0.15980   0.15990
     Eigenvalues ---    0.15995   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16004   0.16004   0.16005   0.16005   0.16010
     Eigenvalues ---    0.16014   0.16022   0.16034   0.16035   0.16058
     Eigenvalues ---    0.16089   0.16177   0.16256   0.16417   0.16725
     Eigenvalues ---    0.17368   0.18071   0.18652   0.19969   0.21155
     Eigenvalues ---    0.21406   0.21743   0.22156   0.22341   0.22641
     Eigenvalues ---    0.22806   0.22892   0.23077   0.23516   0.23707
     Eigenvalues ---    0.23933   0.24258   0.24555   0.24864   0.25070
     Eigenvalues ---    0.25414   0.25886   0.26279   0.27021   0.27468
     Eigenvalues ---    0.27926   0.28073   0.28144   0.28254   0.29565
     Eigenvalues ---    0.30035   0.30399   0.30974   0.31474   0.31653
     Eigenvalues ---    0.31758   0.33605   0.33658   0.33659   0.33667
     Eigenvalues ---    0.33673   0.33816   0.33838   0.33863   0.33898
     Eigenvalues ---    0.33914   0.33970   0.33981   0.33998   0.34033
     Eigenvalues ---    0.34044   0.34051   0.34088   0.34100   0.34111
     Eigenvalues ---    0.34167   0.34169   0.34179   0.34185   0.34199
     Eigenvalues ---    0.34225   0.34236   0.34250   0.34307   0.34529
     Eigenvalues ---    0.34661   0.35396   0.36079   0.36300   0.36331
     Eigenvalues ---    0.36364   0.36394   0.36464   0.37297   0.39234
     Eigenvalues ---    0.39418   0.40270   0.42366   0.42513   0.42777
     Eigenvalues ---    0.45172   0.45192   0.45385   0.45530   0.45587
     Eigenvalues ---    0.45593   0.45667   0.45756   0.47371   0.48581
     Eigenvalues ---    0.49192   0.49410   0.51263   0.53380   0.54819
     Eigenvalues ---    0.54924   0.55065   0.55499   0.72336   0.77449
     Eigenvalues ---    0.793281000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    45   44   43   42   41
 RFO step:  Lambda=-9.94968893D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.83127   -0.72924   -0.54185    0.57355   -0.13374
 Iteration  1 RMS(Cart)=  0.00288695 RMS(Int)=  0.00000558
 Iteration  2 RMS(Cart)=  0.00000716 RMS(Int)=  0.00000509
 Iteration  3 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000509
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00001   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00001   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00000   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00000   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00000   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00000   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140  -0.00001   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00000   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00001   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00000   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00000   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220  -0.00001   0.00000   0.00000   0.00000  -0.89220
    R1        2.93364   0.00000   0.00008   0.00000   0.00008   2.93373
    R2        2.07188   0.00000  -0.00001   0.00001   0.00000   2.07188
    R3        2.07048   0.00000  -0.00001   0.00000  -0.00001   2.07047
    R4        2.07544   0.00000  -0.00001  -0.00001  -0.00002   2.07542
    R5        2.84120   0.00000   0.00001   0.00000   0.00001   2.84122
    R6        2.06970   0.00000   0.00000   0.00000   0.00001   2.06971
    R7        2.07884   0.00000   0.00000   0.00000   0.00000   2.07883
    R8        2.62229   0.00000   0.00000   0.00000  -0.00001   2.62228
    R9        2.65286   0.00001   0.00003   0.00000   0.00003   2.65289
   R10        2.65443   0.00000   0.00003   0.00000   0.00003   2.65445
   R11        2.03792   0.00000  -0.00001   0.00000  -0.00001   2.03791
   R12        2.59890  -0.00001  -0.00004  -0.00003  -0.00006   2.59884
   R13        1.91228   0.00000   0.00001   0.00000   0.00001   1.91228
   R14        2.53331   0.00001   0.00002   0.00001   0.00003   2.53334
   R15        2.03602   0.00000   0.00000  -0.00001  -0.00001   2.03601
   R16        4.15257  -0.00004  -0.00130  -0.00052  -0.00181   4.15076
   R17        2.91795   0.00000   0.00003   0.00000   0.00003   2.91798
   R18        2.07398   0.00000   0.00000   0.00000   0.00000   2.07398
   R19        2.07707   0.00000  -0.00001   0.00001   0.00000   2.07706
   R20        2.07474   0.00000   0.00000   0.00000   0.00000   2.07474
   R21        2.93149   0.00000   0.00001   0.00000   0.00001   2.93150
   R22        2.07610   0.00000  -0.00001   0.00000   0.00000   2.07609
   R23        2.07337   0.00000  -0.00001   0.00000  -0.00001   2.07336
   R24        2.87120   0.00001   0.00001   0.00000   0.00002   2.87122
   R25        2.06922   0.00000   0.00000   0.00000  -0.00001   2.06921
   R26        2.07527   0.00000  -0.00001   0.00000  -0.00001   2.07526
   R27        2.38012  -0.00001  -0.00001   0.00001   0.00001   2.38013
   R28        2.56765   0.00000  -0.00002  -0.00001  -0.00003   2.56762
   R29        2.11305   0.00000  -0.00002   0.00008   0.00006   2.11311
   R30        2.91814   0.00000   0.00005   0.00000   0.00005   2.91819
   R31        2.07287   0.00000   0.00000   0.00000   0.00000   2.07288
   R32        2.07034   0.00000   0.00000   0.00000   0.00000   2.07034
   R33        2.07323   0.00000  -0.00001   0.00000  -0.00001   2.07322
   R34        2.84648  -0.00001   0.00002  -0.00002   0.00000   2.84648
   R35        2.07923   0.00000  -0.00001   0.00000  -0.00001   2.07922
   R36        2.07946   0.00000  -0.00001  -0.00001  -0.00002   2.07944
   R37        2.62005   0.00000   0.00000   0.00000   0.00000   2.62005
   R38        2.65512   0.00000  -0.00004   0.00001  -0.00003   2.65508
   R39        2.65236   0.00000   0.00002  -0.00001   0.00001   2.65237
   R40        2.03609   0.00000   0.00001   0.00001   0.00002   2.03611
   R41        2.59678  -0.00001   0.00000  -0.00001  -0.00001   2.59677
   R42        1.91309   0.00000   0.00000   0.00000   0.00000   1.91309
   R43        2.53211   0.00001   0.00004   0.00001   0.00005   2.53216
   R44        2.04188   0.00000   0.00002   0.00002   0.00004   2.04191
   R45        3.91258   0.00006   0.00019   0.00018   0.00037   3.91296
   R46        2.91839   0.00000  -0.00005   0.00001  -0.00004   2.91836
   R47        2.07242   0.00000   0.00000   0.00000   0.00000   2.07242
   R48        2.07279   0.00000   0.00001   0.00000   0.00001   2.07279
   R49        2.07017   0.00000   0.00000   0.00000   0.00000   2.07017
   R50        2.84189   0.00000  -0.00001   0.00000  -0.00001   2.84188
   R51        2.07916   0.00000   0.00001   0.00000   0.00001   2.07917
   R52        2.07906   0.00000   0.00001   0.00000   0.00000   2.07906
   R53        2.61553   0.00000   0.00001  -0.00002   0.00000   2.61553
   R54        2.65634   0.00001   0.00002   0.00002   0.00003   2.65637
   R55        2.64471   0.00000  -0.00003   0.00000  -0.00002   2.64469
   R56        2.03253   0.00000   0.00002   0.00000   0.00002   2.03255
   R57        2.59885   0.00000  -0.00005   0.00000  -0.00005   2.59880
   R58        1.91312   0.00000   0.00000   0.00000   0.00000   1.91312
   R59        2.52679   0.00001   0.00008   0.00000   0.00008   2.52687
   R60        2.03543   0.00000  -0.00001   0.00001   0.00000   2.03543
   R61        3.79166   0.00000   0.00013  -0.00003   0.00010   3.79176
   R62        1.85469   0.00000   0.00000   0.00001   0.00000   1.85469
   R63        2.50373  -0.00001  -0.00012  -0.00013  -0.00025   2.50348
   R64        3.61889  -0.00001   0.00002  -0.00009  -0.00007   3.61882
   R65        2.38150   0.00003   0.00009   0.00000   0.00010   2.38160
   R66        2.60132  -0.00005  -0.00012  -0.00001  -0.00012   2.60119
   R67        2.87303  -0.00002  -0.00006  -0.00002  -0.00009   2.87294
   R68        6.62072  -0.00001   0.00546   0.00303   0.00848   6.62920
   R69        2.75947   0.00004   0.00016  -0.00005   0.00012   2.75959
   R70        1.91374   0.00000  -0.00001   0.00000   0.00000   1.91374
   R71        2.89971  -0.00002   0.00001  -0.00003  -0.00002   2.89969
   R72        2.07096   0.00000  -0.00007   0.00001  -0.00006   2.07089
   R73        2.07315   0.00000  -0.00002   0.00001  -0.00001   2.07314
   R74        2.41546   0.00000   0.00005  -0.00002   0.00003   2.41549
   R75        2.55316   0.00001   0.00002   0.00001   0.00003   2.55319
   R76        4.22116   0.00001   0.00094   0.00040   0.00133   4.22249
   R77        1.91782   0.00000   0.00001   0.00000   0.00001   1.91783
   R78        2.78542   0.00000  -0.00007   0.00001  -0.00005   2.78537
   R79        2.07021   0.00000   0.00002   0.00000   0.00002   2.07023
   R80        2.06272   0.00000  -0.00001   0.00000  -0.00001   2.06271
   R81        2.07069   0.00000   0.00001   0.00000   0.00000   2.07070
   R82        2.07148   0.00000  -0.00002   0.00000  -0.00002   2.07147
   R83        2.06924   0.00000   0.00001   0.00000   0.00001   2.06924
   R84        2.06970   0.00000   0.00001   0.00000   0.00001   2.06971
    A1        1.92448   0.00000  -0.00005   0.00000  -0.00005   1.92442
    A2        1.93221   0.00000  -0.00002   0.00000  -0.00002   1.93219
    A3        1.94972   0.00000  -0.00006   0.00000  -0.00006   1.94966
    A4        1.88885   0.00000   0.00003  -0.00001   0.00003   1.88888
    A5        1.87930   0.00000   0.00008   0.00001   0.00010   1.87939
    A6        1.88728   0.00000   0.00002   0.00000   0.00002   1.88730
    A7        1.97925   0.00001   0.00008  -0.00002   0.00008   1.97932
    A8        1.90611   0.00000  -0.00002   0.00003   0.00000   1.90611
    A9        1.90975   0.00000  -0.00006  -0.00001  -0.00007   1.90967
   A10        1.88473   0.00000   0.00004   0.00004   0.00007   1.88480
   A11        1.92210   0.00000  -0.00006  -0.00002  -0.00009   1.92202
   A12        1.85778   0.00000   0.00002  -0.00001   0.00001   1.85778
   A13        2.30619   0.00001   0.00000   0.00004   0.00003   2.30622
   A14        2.14581  -0.00001   0.00000  -0.00003  -0.00002   2.14579
   A15        1.83072   0.00000   0.00000  -0.00001  -0.00001   1.83071
   A16        1.91818   0.00000  -0.00002  -0.00001  -0.00003   1.91815
   A17        2.24037   0.00000   0.00000   0.00003   0.00003   2.24040
   A18        2.12462   0.00000   0.00002  -0.00002  -0.00001   2.12461
   A19        1.89530   0.00001   0.00002   0.00003   0.00005   1.89534
   A20        2.19126   0.00000  -0.00001  -0.00002  -0.00003   2.19123
   A21        2.19661   0.00000  -0.00001  -0.00001  -0.00002   2.19659
   A22        1.92264  -0.00001  -0.00001  -0.00003  -0.00005   1.92259
   A23        2.16179   0.00000   0.00005   0.00002   0.00007   2.16185
   A24        2.19876   0.00000  -0.00003   0.00001  -0.00002   2.19874
   A25        1.85794   0.00000   0.00002   0.00002   0.00004   1.85797
   A26        2.21568   0.00001  -0.00019   0.00008  -0.00013   2.21556
   A27        2.20588  -0.00001   0.00010  -0.00014  -0.00002   2.20586
   A28        1.93932   0.00000  -0.00002   0.00000  -0.00002   1.93930
   A29        1.93535   0.00000  -0.00003   0.00001  -0.00002   1.93533
   A30        1.93064   0.00000   0.00004  -0.00002   0.00002   1.93066
   A31        1.89099   0.00000   0.00002   0.00001   0.00003   1.89102
   A32        1.88219   0.00000  -0.00002   0.00000  -0.00002   1.88217
   A33        1.88339   0.00000   0.00002   0.00000   0.00002   1.88341
   A34        1.97296   0.00000  -0.00011   0.00003  -0.00008   1.97288
   A35        1.91442   0.00000   0.00003   0.00000   0.00003   1.91444
   A36        1.91232   0.00000   0.00000  -0.00001  -0.00001   1.91231
   A37        1.89340   0.00000   0.00005   0.00000   0.00005   1.89345
   A38        1.89516   0.00000   0.00004  -0.00002   0.00002   1.89518
   A39        1.87281   0.00000   0.00000   0.00001   0.00001   1.87281
   A40        1.93193   0.00000  -0.00016   0.00000  -0.00016   1.93177
   A41        1.93755   0.00000  -0.00001   0.00001   0.00000   1.93755
   A42        1.90437   0.00000   0.00010  -0.00002   0.00007   1.90444
   A43        1.90592   0.00000  -0.00001   0.00000  -0.00001   1.90590
   A44        1.89105   0.00000   0.00008   0.00001   0.00009   1.89114
   A45        1.89200   0.00000   0.00002   0.00000   0.00002   1.89202
   A46        2.14477   0.00000   0.00001  -0.00001   0.00000   2.14476
   A47        2.00892   0.00000  -0.00004   0.00002  -0.00002   2.00890
   A48        2.12855   0.00000   0.00002  -0.00001   0.00001   2.12857
   A49        1.91289  -0.00001   0.00000  -0.00004  -0.00004   1.91285
   A50        1.93997   0.00000   0.00001  -0.00001   0.00000   1.93997
   A51        1.92275   0.00000  -0.00002   0.00001  -0.00002   1.92274
   A52        1.94185   0.00000  -0.00003   0.00001  -0.00002   1.94183
   A53        1.87907   0.00000  -0.00003   0.00000  -0.00003   1.87905
   A54        1.89207   0.00000   0.00002  -0.00001   0.00002   1.89209
   A55        1.88609   0.00000   0.00005   0.00000   0.00005   1.88615
   A56        1.97428  -0.00001   0.00002  -0.00003  -0.00002   1.97427
   A57        1.90371   0.00000  -0.00005   0.00000  -0.00004   1.90366
   A58        1.90604   0.00000  -0.00001   0.00003   0.00002   1.90605
   A59        1.91044   0.00000  -0.00001  -0.00001  -0.00002   1.91042
   A60        1.90918   0.00000   0.00004   0.00000   0.00004   1.90922
   A61        1.85648   0.00000   0.00001   0.00001   0.00002   1.85651
   A62        2.31170   0.00000  -0.00007  -0.00002  -0.00009   2.31161
   A63        2.14424   0.00000   0.00009  -0.00001   0.00008   2.14432
   A64        1.82717   0.00000  -0.00002   0.00003   0.00000   1.82717
   A65        1.91145   0.00000   0.00003  -0.00003   0.00000   1.91144
   A66        2.24973   0.00000  -0.00008   0.00000  -0.00008   2.24966
   A67        2.12167   0.00000   0.00005   0.00003   0.00008   2.12176
   A68        1.90722   0.00000   0.00004  -0.00002   0.00003   1.90725
   A69        2.19000   0.00000   0.00001   0.00001   0.00002   2.19001
   A70        2.18587   0.00000  -0.00006   0.00001  -0.00005   2.18582
   A71        1.90534   0.00000  -0.00002  -0.00001  -0.00002   1.90532
   A72        2.19939   0.00000   0.00003  -0.00002   0.00001   2.19940
   A73        2.17837   0.00000  -0.00001   0.00002   0.00001   2.17838
   A74        1.87360   0.00000  -0.00003   0.00002  -0.00001   1.87359
   A75        2.20350   0.00000  -0.00022   0.00000  -0.00022   2.20328
   A76        2.20607   0.00000   0.00025  -0.00003   0.00022   2.20629
   A77        1.94017   0.00000   0.00000   0.00000   0.00000   1.94017
   A78        1.94149   0.00000   0.00000   0.00000   0.00000   1.94149
   A79        1.92392   0.00000   0.00002   0.00000   0.00002   1.92394
   A80        1.89280   0.00000  -0.00002   0.00001  -0.00001   1.89278
   A81        1.88002   0.00000   0.00002   0.00001   0.00004   1.88006
   A82        1.88337   0.00000  -0.00002  -0.00001  -0.00004   1.88334
   A83        1.94983   0.00000   0.00002  -0.00002   0.00000   1.94984
   A84        1.90969   0.00000   0.00000  -0.00002  -0.00001   1.90968
   A85        1.90752   0.00000   0.00002   0.00002   0.00004   1.90756
   A86        1.91844   0.00000   0.00000   0.00001   0.00001   1.91844
   A87        1.91841   0.00000  -0.00003   0.00000  -0.00003   1.91837
   A88        1.85764   0.00000  -0.00001   0.00001   0.00000   1.85763
   A89        2.28350   0.00000   0.00010  -0.00002   0.00008   2.28359
   A90        2.17081   0.00000  -0.00009   0.00002  -0.00008   2.17073
   A91        1.82887   0.00000   0.00000   0.00000   0.00000   1.82887
   A92        1.91363   0.00000   0.00000  -0.00001  -0.00001   1.91362
   A93        2.24763   0.00001   0.00003   0.00001   0.00004   2.24766
   A94        2.12182   0.00000  -0.00003   0.00000  -0.00003   2.12179
   A95        1.90038   0.00000   0.00002   0.00001   0.00003   1.90041
   A96        2.19304   0.00000  -0.00004  -0.00001  -0.00004   2.19300
   A97        2.18976   0.00000   0.00002   0.00000   0.00001   2.18977
   A98        1.90926  -0.00001  -0.00002  -0.00003  -0.00004   1.90922
   A99        2.19797   0.00001   0.00011   0.00001   0.00012   2.19808
   A100       2.17595   0.00000  -0.00009   0.00002  -0.00007   2.17588
   A101       1.87262   0.00001   0.00000   0.00002   0.00003   1.87265
   A102       2.19517   0.00002   0.00032   0.00001   0.00033   2.19550
   A103       2.21384  -0.00002  -0.00037   0.00000  -0.00037   2.21347
   A104       1.77366   0.00004   0.00013   0.00008   0.00021   1.77386
   A105       2.00025  -0.00005  -0.00017  -0.00011  -0.00028   1.99997
   A106       2.29196   0.00001   0.00068   0.00016   0.00084   2.29279
   A107       2.12929  -0.00001  -0.00015   0.00006  -0.00009   2.12920
   A108       2.12721   0.00000   0.00007  -0.00004   0.00003   2.12724
   A109       2.02655   0.00001   0.00009  -0.00003   0.00006   2.02661
   A110       1.92371   0.00002  -0.00046  -0.00029  -0.00076   1.92295
   A111       2.14103   0.00000  -0.00018   0.00003  -0.00014   2.14088
   A112       2.07186   0.00001   0.00019   0.00000   0.00018   2.07205
   A113       2.07019  -0.00001  -0.00002  -0.00002  -0.00004   2.07015
   A114       1.98297   0.00001  -0.00012   0.00007  -0.00006   1.98291
   A115       1.88892  -0.00001  -0.00026  -0.00003  -0.00028   1.88864
   A116       1.91598  -0.00001  -0.00009   0.00001  -0.00008   1.91590
   A117       1.83724   0.00000   0.00025  -0.00003   0.00022   1.83746
   A118       1.93818   0.00001   0.00000   0.00007   0.00007   1.93825
   A119       1.89668   0.00000   0.00023  -0.00009   0.00014   1.89683
   A120       2.11165   0.00000   0.00002   0.00003   0.00003   2.11168
   A121       2.02825   0.00001  -0.00003  -0.00003  -0.00006   2.02819
   A122       2.14253  -0.00001   0.00002   0.00000   0.00003   2.14256
   A123       2.04521   0.00000  -0.00020  -0.00004  -0.00023   2.04497
   A124       2.06311   0.00000  -0.00001  -0.00001  -0.00002   2.06309
   A125       2.16372  -0.00001   0.00002  -0.00001   0.00001   2.16373
   A126       2.04327   0.00001  -0.00006   0.00002  -0.00005   2.04322
   A127       1.92142   0.00001   0.00000   0.00005   0.00005   1.92147
   A128       1.89173   0.00000   0.00004   0.00000   0.00004   1.89177
   A129       1.91129   0.00000   0.00011  -0.00005   0.00006   1.91134
   A130       1.91076   0.00000   0.00002  -0.00002   0.00001   1.91077
   A131       1.92125  -0.00001  -0.00020   0.00003  -0.00016   1.92109
   A132       1.90707   0.00000   0.00003  -0.00002   0.00002   1.90709
   A133       1.90303   0.00000   0.00002  -0.00002   0.00000   1.90302
   A134       1.90499   0.00000  -0.00001   0.00000  -0.00001   1.90498
   A135       1.97844   0.00000  -0.00003   0.00002   0.00000   1.97844
   A136       1.87332   0.00000   0.00002   0.00000   0.00002   1.87333
   A137       1.89650   0.00000   0.00004  -0.00001   0.00002   1.89653
   A138       1.90470   0.00000  -0.00004   0.00001  -0.00003   1.90467
   A139       1.89590   0.00000   0.00106   0.00065   0.00171   1.89761
   A140       1.60860   0.00000   0.00036   0.00017   0.00051   1.60911
   A141       1.70695  -0.00001  -0.00017  -0.00016  -0.00031   1.70663
   A142       3.07080   0.00002   0.00010   0.00001   0.00012   3.07092
   A143       1.78207   0.00003   0.00053   0.00023   0.00078   1.78285
   A144       1.61940  -0.00002  -0.00024  -0.00005  -0.00029   1.61911
   A145       1.58125   0.00001  -0.00018  -0.00002  -0.00020   1.58105
   A146       1.30674  -0.00002  -0.00068  -0.00036  -0.00105   1.30568
   A147       1.49306   0.00001   0.00054   0.00033   0.00084   1.49390
   A148       1.50666   0.00002  -0.00019   0.00002  -0.00018   1.50649
   A149       1.46754   0.00000  -0.00076  -0.00037  -0.00110   1.46644
   A150       1.48032  -0.00001   0.00022  -0.00012   0.00010   1.48042
   A151       1.29908  -0.00001  -0.00094  -0.00053  -0.00146   1.29761
   A152       3.09508   0.00000  -0.00042   0.00016  -0.00026   3.09482
   A153       3.67798   0.00003   0.00159   0.00088   0.00248   3.68046
   A154       3.31555  -0.00001   0.00019   0.00001   0.00020   3.31575
   A155       3.33125   0.00000   0.00001   0.00010   0.00011   3.33136
   A156       3.13500   0.00000   0.00017  -0.00010   0.00008   3.13509
   A157       3.26304  -0.00001  -0.00015   0.00007  -0.00008   3.26295
    D1        3.12620   0.00000   0.00013   0.00007   0.00020   3.12640
    D2        1.02355   0.00000   0.00004   0.00002   0.00006   1.02360
    D3       -1.00361   0.00000   0.00006   0.00002   0.00009  -1.00353
    D4        1.03649   0.00000   0.00013   0.00008   0.00021   1.03670
    D5       -1.06617   0.00000   0.00004   0.00003   0.00007  -1.06610
    D6       -3.09333   0.00000   0.00007   0.00003   0.00010  -3.09323
    D7       -1.06791   0.00000   0.00016   0.00008   0.00024  -1.06767
    D8        3.11262   0.00000   0.00007   0.00003   0.00010   3.11272
    D9        1.08546   0.00000   0.00009   0.00003   0.00013   1.08559
   D10       -1.88538   0.00000   0.00168   0.00042   0.00210  -1.88328
   D11        1.21797   0.00000   0.00173   0.00033   0.00207   1.22004
   D12        0.22934   0.00000   0.00173   0.00047   0.00220   0.23154
   D13       -2.95049   0.00000   0.00179   0.00038   0.00217  -2.94832
   D14        2.25123   0.00000   0.00174   0.00046   0.00220   2.25344
   D15       -0.92860   0.00000   0.00179   0.00038   0.00217  -0.92643
   D16        3.10577   0.00000   0.00004  -0.00013  -0.00009   3.10568
   D17       -0.04282   0.00000  -0.00028  -0.00010  -0.00037  -0.04319
   D18       -0.00262   0.00000  -0.00001  -0.00006  -0.00006  -0.00268
   D19        3.13198   0.00000  -0.00032  -0.00002  -0.00034   3.13164
   D20       -3.11252   0.00000   0.00009  -0.00007   0.00001  -3.11250
   D21        0.03490   0.00000   0.00012   0.00011   0.00023   0.03513
   D22       -0.00026   0.00000   0.00013  -0.00013  -0.00001  -0.00027
   D23       -3.13603   0.00000   0.00016   0.00005   0.00021  -3.13582
   D24        0.00458   0.00000  -0.00011   0.00023   0.00011   0.00469
   D25       -3.04903   0.00000   0.00077   0.00066   0.00142  -3.04760
   D26       -3.13056   0.00000   0.00017   0.00019   0.00037  -3.13020
   D27        0.09901   0.00000   0.00106   0.00063   0.00169   0.10069
   D28        0.00320   0.00000  -0.00021   0.00028   0.00008   0.00328
   D29       -3.13461   0.00000  -0.00013   0.00011  -0.00003  -3.13464
   D30        3.13895   0.00000  -0.00024   0.00010  -0.00014   3.13881
   D31        0.00114   0.00000  -0.00017  -0.00008  -0.00025   0.00089
   D32       -0.00472   0.00000   0.00020  -0.00031  -0.00011  -0.00483
   D33        3.04953   0.00000  -0.00070  -0.00073  -0.00143   3.04811
   D34        3.13299   0.00000   0.00012  -0.00013  -0.00001   3.13299
   D35       -0.09594   0.00000  -0.00078  -0.00054  -0.00132  -0.09726
   D36        1.68091   0.00001  -0.00219  -0.00133  -0.00351   1.67740
   D37       -2.96737  -0.00001  -0.00225  -0.00129  -0.00354  -2.97091
   D38        0.05278   0.00000  -0.00210  -0.00136  -0.00346   0.04932
   D39       -1.99728   0.00000   0.01107   0.00709   0.01816  -1.97911
   D40       -1.45409   0.00001  -0.00236  -0.00123  -0.00359  -1.45768
   D41       -1.35581   0.00001  -0.00113  -0.00082  -0.00194  -1.35775
   D42        0.27909  -0.00001  -0.00119  -0.00078  -0.00197   0.27712
   D43       -2.98395   0.00000  -0.00104  -0.00085  -0.00189  -2.98584
   D44        1.24919   0.00000   0.01213   0.00760   0.01973   1.26892
   D45        1.79237   0.00001  -0.00130  -0.00072  -0.00202   1.79035
   D46        1.09465   0.00000   0.00033  -0.00005   0.00028   1.09494
   D47       -3.07310   0.00000   0.00033  -0.00002   0.00031  -3.07279
   D48       -1.02154   0.00000   0.00035  -0.00002   0.00032  -1.02122
   D49       -1.00959   0.00000   0.00034  -0.00006   0.00028  -1.00931
   D50        1.10584   0.00000   0.00034  -0.00004   0.00031   1.10614
   D51       -3.12579   0.00000   0.00036  -0.00004   0.00032  -3.12547
   D52       -3.09852   0.00000   0.00032  -0.00006   0.00026  -3.09826
   D53       -0.98309   0.00000   0.00032  -0.00003   0.00029  -0.98280
   D54        1.06847   0.00000   0.00034  -0.00003   0.00030   1.06877
   D55       -1.05204   0.00000   0.00048   0.00017   0.00066  -1.05139
   D56        1.06758   0.00000   0.00035   0.00018   0.00053   1.06811
   D57       -3.13152   0.00000   0.00043   0.00017   0.00060  -3.13092
   D58        3.10386   0.00000   0.00049   0.00015   0.00064   3.10451
   D59       -1.05970   0.00000   0.00036   0.00016   0.00052  -1.05918
   D60        1.02438   0.00000   0.00044   0.00015   0.00059   1.02497
   D61        1.07382   0.00000   0.00044   0.00016   0.00060   1.07442
   D62       -3.08974   0.00000   0.00031   0.00017   0.00048  -3.08926
   D63       -1.00566   0.00000   0.00039   0.00016   0.00054  -1.00511
   D64       -0.99270   0.00000  -0.00017   0.00021   0.00003  -0.99267
   D65        2.10298   0.00001  -0.00026   0.00018  -0.00008   2.10290
   D66       -3.13087   0.00000  -0.00004   0.00019   0.00015  -3.13073
   D67       -0.03520   0.00000  -0.00013   0.00016   0.00003  -0.03517
   D68        1.09480   0.00000  -0.00011   0.00019   0.00008   1.09488
   D69       -2.09271   0.00001  -0.00019   0.00016  -0.00003  -2.09274
   D70       -2.99209   0.00001   0.00044   0.00027   0.00071  -2.99138
   D71        0.10405   0.00001   0.00036   0.00024   0.00060   0.10465
   D72       -0.02842   0.00001   0.00007  -0.00040  -0.00033  -0.02875
   D73        2.31070  -0.00001   0.00060  -0.00029   0.00031   2.31101
   D74       -1.05855   0.00000  -0.00029   0.00005  -0.00024  -1.05878
   D75        1.07191   0.00000  -0.00033   0.00003  -0.00030   1.07160
   D76        3.09411   0.00000  -0.00035   0.00006  -0.00029   3.09382
   D77       -3.13991   0.00000  -0.00025   0.00005  -0.00019  -3.14010
   D78       -1.00946   0.00000  -0.00029   0.00003  -0.00026  -1.00972
   D79        1.01275   0.00000  -0.00031   0.00006  -0.00025   1.01250
   D80        1.05192   0.00000  -0.00027   0.00004  -0.00023   1.05169
   D81       -3.10081   0.00000  -0.00032   0.00002  -0.00030  -3.10111
   D82       -1.07860   0.00000  -0.00033   0.00005  -0.00029  -1.07889
   D83        0.24108   0.00001   0.00115   0.00059   0.00174   0.24282
   D84       -2.91613   0.00001   0.00074   0.00052   0.00126  -2.91487
   D85       -1.88560   0.00001   0.00121   0.00061   0.00182  -1.88378
   D86        1.24037   0.00001   0.00080   0.00054   0.00134   1.24171
   D87        2.36985   0.00001   0.00118   0.00060   0.00178   2.37163
   D88       -0.78736   0.00001   0.00077   0.00053   0.00130  -0.78607
   D89        3.13122   0.00000  -0.00025  -0.00013  -0.00038   3.13084
   D90        0.01736   0.00000  -0.00043  -0.00006  -0.00049   0.01687
   D91        0.00319   0.00000   0.00010  -0.00007   0.00004   0.00323
   D92       -3.11067   0.00000  -0.00007   0.00000  -0.00007  -3.11074
   D93       -3.13165   0.00000   0.00026   0.00006   0.00032  -3.13133
   D94       -0.00440   0.00000   0.00020   0.00005   0.00024  -0.00415
   D95       -0.00197   0.00000  -0.00006   0.00001  -0.00005  -0.00202
   D96        3.12528   0.00000  -0.00012  -0.00001  -0.00013   3.12516
   D97       -0.00331   0.00000  -0.00011   0.00011  -0.00001  -0.00332
   D98       -3.13950   0.00001   0.00108   0.00064   0.00172  -3.13778
   D99        3.11295   0.00000   0.00004   0.00004   0.00008   3.11304
   D100      -0.02323   0.00001   0.00124   0.00057   0.00181  -0.02142
   D101      -0.00002   0.00001  -0.00001   0.00006   0.00005   0.00002
   D102      -3.12810   0.00000   0.00025  -0.00009   0.00017  -3.12793
   D103      -3.12732   0.00000   0.00005   0.00007   0.00012  -3.12719
   D104       0.02779   0.00000   0.00031  -0.00007   0.00024   0.02804
   D105       0.00201  -0.00001   0.00007  -0.00010  -0.00002   0.00198
   D106       3.13818  -0.00001  -0.00113  -0.00063  -0.00176   3.13642
   D107       3.13029   0.00000  -0.00019   0.00004  -0.00014   3.13014
   D108      -0.01672  -0.00001  -0.00139  -0.00049  -0.00188  -0.01860
   D109      -0.00056   0.00000   0.00064   0.00018   0.00080   0.00024
   D110      -1.62772   0.00001   0.00026  -0.00002   0.00024  -1.62747
   D111       1.71753   0.00000   0.00046   0.00005   0.00050   1.71803
   D112      -3.10468  -0.00001  -0.00031  -0.00035  -0.00063  -3.10531
   D113      -3.13574   0.00001   0.00206   0.00082   0.00285  -3.13289
   D114       1.52029   0.00002   0.00168   0.00061   0.00230   1.52258
   D115      -1.41765   0.00001   0.00188   0.00068   0.00256  -1.41509
   D116       0.04332   0.00000   0.00111   0.00029   0.00143   0.04475
   D117      -1.06134   0.00000   0.00005   0.00007   0.00012  -1.06123
   D118       3.09336   0.00000   0.00004   0.00008   0.00012   3.09348
   D119       1.06560   0.00000   0.00004   0.00007   0.00011   1.06570
   D120       1.04993   0.00000   0.00003   0.00007   0.00010   1.05003
   D121      -1.07855   0.00000   0.00002   0.00008   0.00010  -1.07845
   D122      -3.10631   0.00000   0.00002   0.00007   0.00009  -3.10622
   D123       3.13841   0.00000   0.00001   0.00005   0.00007   3.13847
   D124       1.00993   0.00000   0.00000   0.00006   0.00006   1.00999
   D125      -1.01784   0.00000   0.00000   0.00005   0.00005  -1.01778
   D126       0.11441   0.00000  -0.00059  -0.00072  -0.00131   0.11310
   D127      -3.03035   0.00000  -0.00073  -0.00077  -0.00151  -3.03186
   D128       2.23785  -0.00001  -0.00058  -0.00074  -0.00132   2.23653
   D129      -0.90691   0.00000  -0.00072  -0.00080  -0.00152  -0.90843
   D130      -2.00625  -0.00001  -0.00061  -0.00073  -0.00134  -2.00759
   D131       1.13217   0.00000  -0.00075  -0.00079  -0.00154   1.13064
   D132      -3.14058   0.00000  -0.00037   0.00009  -0.00028  -3.14085
   D133       0.01715   0.00000  -0.00008   0.00013   0.00004   0.01719
   D134       0.00372   0.00000  -0.00025   0.00014  -0.00011   0.00361
   D135      -3.12174   0.00000   0.00003   0.00017   0.00021  -3.12153
   D136       3.14020   0.00000   0.00019   0.00002   0.00022   3.14042
   D137       0.00058   0.00000   0.00002   0.00001   0.00003   0.00061
   D138      -0.00387   0.00000   0.00009  -0.00002   0.00007  -0.00381
   D139       3.13969   0.00000  -0.00009  -0.00003  -0.00012   3.13957
   D140      -0.00224   0.00000   0.00033  -0.00022   0.00012  -0.00212
   D141       3.08263   0.00000  -0.00051   0.00041  -0.00010   3.08254
   D142       3.12460   0.00000   0.00007  -0.00024  -0.00017   3.12442
   D143      -0.07372   0.00000  -0.00077   0.00038  -0.00039  -0.07410
   D144       0.00265   0.00000   0.00012  -0.00011   0.00000   0.00265
   D145      -3.13564   0.00000  -0.00029  -0.00006  -0.00035  -3.13599
   D146      -3.14091   0.00000   0.00029  -0.00010   0.00019  -3.14072
   D147       0.00399   0.00000  -0.00012  -0.00004  -0.00017   0.00382
   D148      -0.00028   0.00000  -0.00027   0.00020  -0.00007  -0.00035
   D149      -3.08437   0.00000   0.00055  -0.00043   0.00011  -3.08425
   D150       3.13806   0.00000   0.00014   0.00014   0.00028   3.13834
   D151       0.05397   0.00000   0.00096  -0.00049   0.00046   0.05443
   D152      -1.40989   0.00001   0.00041  -0.00051  -0.00009  -1.40998
   D153       0.48860   0.00000   0.00149   0.00015   0.00164   0.49023
   D154       1.79026  -0.00001   0.00086  -0.00018   0.00066   1.79093
   D155       3.09311  -0.00002  -0.00009  -0.00073  -0.00084   3.09228
   D156       1.66401   0.00001  -0.00057   0.00024  -0.00032   1.66369
   D157      -2.72068   0.00001   0.00051   0.00090   0.00140  -2.71928
   D158      -1.41901  -0.00001  -0.00012   0.00056   0.00043  -1.41858
   D159      -0.11617  -0.00002  -0.00108   0.00001  -0.00107  -0.11724
   D160       1.89297   0.00000   0.00119   0.00069   0.00187   1.89484
   D161      -0.00762   0.00000   0.00015   0.00004   0.00019  -0.00743
   D162      -1.31177   0.00002   0.00085   0.00042   0.00128  -1.31050
   D163      -2.61796   0.00002   0.00177   0.00092   0.00269  -2.61527
   D164      -0.44995  -0.00001   0.00021   0.00047   0.00067  -0.44928
   D165      -2.35053  -0.00001  -0.00083  -0.00018  -0.00101  -2.35154
   D166       2.62850   0.00001  -0.00013   0.00020   0.00007   2.62857
   D167       1.32231   0.00001   0.00078   0.00070   0.00149   1.32380
   D168       0.89877   0.00000   0.00013   0.00012   0.00024   0.89901
   D169      -2.26095   0.00000   0.00038   0.00002   0.00040  -2.26054
   D170       0.03338   0.00000   0.00050  -0.00028   0.00022   0.03361
   D171      -3.12440   0.00001   0.00010   0.00022   0.00032  -3.12408
   D172      -3.09107   0.00001   0.00026  -0.00018   0.00007  -3.09100
   D173       0.03433   0.00001  -0.00014   0.00031   0.00017   0.03450
   D174      -1.12669   0.00000   0.00012   0.00072   0.00084  -1.12585
   D175       0.91470   0.00000   0.00015   0.00070   0.00085   0.91555
   D176       3.04155   0.00000   0.00008   0.00073   0.00081   3.04236
   D177       1.99779   0.00000   0.00036   0.00063   0.00098   1.99878
   D178      -2.24400   0.00000   0.00039   0.00061   0.00100  -2.24300
   D179      -0.11716   0.00000   0.00031   0.00064   0.00096  -0.11620
   D180       0.30907   0.00000  -0.01420  -0.00838  -0.02259   0.28648
   D181       2.92495  -0.00001  -0.00119  -0.00010  -0.00128   2.92367
   D182       1.28255   0.00001  -0.00087   0.00001  -0.00085   1.28170
   D183      -1.74853   0.00001  -0.00110   0.00002  -0.00107  -1.74959
   D184      -0.24320  -0.00001  -0.00058   0.00004  -0.00053  -0.24374
   D185      -1.76928   0.00000  -0.00074   0.00010  -0.00065  -1.76992
   D186       0.26440   0.00000  -0.00067   0.00008  -0.00059   0.26381
   D187       2.33199  -0.00001  -0.00058  -0.00005  -0.00063   2.33136
   D188       1.38849   0.00000  -0.00034  -0.00040  -0.00075   1.38775
   D189      -2.86101   0.00000  -0.00027  -0.00042  -0.00069  -2.86170
   D190      -0.79343  -0.00001  -0.00019  -0.00054  -0.00073  -0.79416
   D191       0.78129   0.00000  -0.00088  -0.00026  -0.00114   0.78015
   D192      -2.40090   0.00000  -0.00078  -0.00015  -0.00094  -2.40184
   D193      -1.28242   0.00000  -0.00067  -0.00024  -0.00091  -1.28333
   D194       1.81858   0.00001  -0.00056  -0.00014  -0.00070   1.81787
   D195       2.95127   0.00000  -0.00109  -0.00015  -0.00124   2.95003
   D196      -0.23092   0.00000  -0.00099  -0.00004  -0.00103  -0.23196
   D197       1.26883   0.00000   0.00183   0.00088   0.00271   1.27155
   D198      -1.82945   0.00000   0.00172   0.00077   0.00249  -1.82695
   D199      -0.00394   0.00000  -0.00066   0.00008  -0.00058  -0.00452
   D200      -2.96705   0.00000  -0.00024   0.00006  -0.00018  -2.96723
   D201       3.09627   0.00000  -0.00056   0.00019  -0.00037   3.09590
   D202       0.13316   0.00000  -0.00014   0.00017   0.00003   0.13319
   D203       1.95159  -0.00001  -0.00127  -0.00086  -0.00209   1.94949
   D204      -2.73583   0.00000  -0.00097  -0.00070  -0.00166  -2.73749
   D205       0.26058   0.00000  -0.00110  -0.00065  -0.00174   0.25883
   D206      -1.22797   0.00000  -0.00032  -0.00034  -0.00067  -1.22864
   D207      -2.28854   0.00000   0.00044   0.00045   0.00089  -2.28765
   D208      -0.19905   0.00001   0.00049   0.00046   0.00095  -0.19810
   D209       1.88003   0.00000   0.00061   0.00041   0.00102   1.88105
   D210       1.02967   0.00001   0.00085   0.00044   0.00129   1.03095
   D211       3.11916   0.00001   0.00090   0.00044   0.00134   3.12050
   D212      -1.08495   0.00001   0.00103   0.00039   0.00142  -1.08353
         Item               Value     Threshold  Converged?
 Maximum Force            0.000056     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.014329     0.001800     NO 
 RMS     Displacement     0.002890     0.001200     NO 
 Predicted change in Energy=-3.614954D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.593853    3.270357   -2.273185
      2          6           0        4.062304    1.945537   -2.883467
      3          6           0        2.664725    1.604904   -2.446115
      4          6           0        2.168493    0.634691   -1.587039
      5          7           0        1.536565    2.329268   -2.862465
      6          6           0        0.423233    1.791158   -2.260604
      7          7           0        0.774016    0.762195   -1.476159
      8          6           0        5.405164    0.794849    0.709439
      9          6           0        5.904525   -0.354912    1.611113
     10          6           0        5.291522   -1.729926    1.236885
     11          6           0        3.778040   -1.695819    1.366262
     12          8           0        3.189934   -1.387354    2.436471
     13          8           0        3.095549   -1.969116    0.223614
     14          6           0        0.094066    4.817261    3.057759
     15          6           0       -0.546023    3.685958    3.891491
     16          6           0       -0.800288    2.434205    3.093131
     17          6           0       -0.358361    2.012225    1.848571
     18          7           0       -1.605817    1.382264    3.560670
     19          6           0       -1.635544    0.381007    2.619985
     20          7           0       -0.885858    0.741813    1.569609
     21          6           0       -4.385760    4.134637   -0.950491
     22          6           0       -4.804734    2.929070   -1.819985
     23          6           0       -3.853791    1.774327   -1.665495
     24          6           0       -2.780778    1.593643   -0.810117
     25          7           0       -3.909086    0.593466   -2.426069
     26          6           0       -2.893788   -0.242655   -2.024424
     27          7           0       -2.197068    0.343584   -1.045186
     28          1           0        5.618863    3.460437   -2.612735
     29          1           0        4.599587    3.217891   -1.178810
     30          1           0        3.978952    4.130250   -2.570963
     31          1           0        4.720136    1.122064   -2.585631
     32          1           0        4.112128    2.002566   -3.980927
     33          1           0        2.711641   -0.132786   -1.058880
     34          1           0        1.543827    3.112554   -3.503111
     35          1           0       -0.578378    2.157156   -2.414323
     36          1           0        4.321907    0.937028    0.813630
     37          1           0        5.627031    0.588845   -0.347176
     38          1           0        5.895871    1.739094    0.979622
     39          1           0        6.998361   -0.430848    1.542384
     40          1           0        5.657746   -0.135109    2.657334
     41          1           0        5.559177   -2.013773    0.213766
     42          1           0        5.679989   -2.495303    1.921930
     43          1           0        1.066411    4.509697    2.653800
     44          1           0        0.258784    5.701048    3.683921
     45          1           0       -0.552271    5.109013    2.220647
     46          1           0        0.110571    3.450880    4.742507
     47          1           0       -1.493756    4.044324    4.320728
     48          1           0        0.304717    2.511017    1.161214
     49          1           0       -2.079584    1.357757    4.455000
     50          1           0       -2.183020   -0.547352    2.697270
     51          1           0       -4.377397    3.871150    0.114029
     52          1           0       -3.387518    4.495812   -1.226531
     53          1           0       -5.091898    4.961496   -1.083767
     54          1           0       -4.851372    3.237678   -2.875038
     55          1           0       -5.822234    2.616401   -1.541862
     56          1           0       -2.406189    2.256040   -0.049993
     57          1           0       -4.584381    0.390605   -3.152525
     58          1           0       -2.680575   -1.217890   -2.428911
     59          8           0        0.793494   -1.392604    0.757104
     60          1           0        0.948579   -1.130524    1.690124
     61          1           0        2.006820   -1.767317    0.379635
     62          6           0       -3.252668   -3.225179    1.089117
     63          8           0       -2.773226   -2.288029    1.782087
     64          7           0       -2.452166   -4.085316    0.372116
     65          6           0       -0.994166   -4.005400    0.390981
     66          6           0       -0.399866   -3.324261   -0.848937
     67          8           0       -0.903814   -2.244650   -1.311897
     68          7           0        0.699825   -3.903633   -1.378519
     69          1           0       -0.696613   -3.375567    1.236971
     70          1           0       -0.569375   -5.006986    0.532092
     71          1           0       -2.890905   -4.811822   -0.180402
     72          1           0        1.064818   -4.738302   -0.931229
     73          6           0        1.530615   -3.287571   -2.428656
     74          1           0        1.710481   -4.005909   -3.235999
     75          1           0        0.998335   -2.420751   -2.824589
     76          1           0        2.483254   -2.960739   -1.996960
     77          6           0       -4.748771   -3.485037    1.015293
     78          1           0       -5.110036   -3.778676    2.007692
     79          1           0       -5.261553   -2.556648    0.742960
     80          1           0       -5.018668   -4.267760    0.298316
     81         29           0       -0.553540   -0.372298   -0.143838
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0940024      0.0734950      0.0624829
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5141.0846332995 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33909 LenP2D=  122884.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000451   -0.000100    0.000146 Ang=  -0.06 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47930053     A.U. after   15 cycles
            NFock= 15  Conv=0.33D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33909 LenP2D=  122884.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000872   -0.000007863   -0.000001340
      3        6          -0.000004414    0.000008377    0.000009063
      4        6          -0.000000707   -0.000012872   -0.000000496
      5        7           0.000008873    0.000000020   -0.000001959
      6        6           0.000001609   -0.000014639    0.000006166
      7        7          -0.000017286    0.000035443    0.000022345
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000516    0.000001364    0.000000694
     10        6          -0.000002511   -0.000011129    0.000005114
     11        6           0.000002635    0.000004464    0.000001887
     12        8          -0.000003129   -0.000000397    0.000000994
     13        8           0.000001750    0.000006564   -0.000002836
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000003436    0.000000629    0.000006812
     16        6          -0.000013488   -0.000005062   -0.000009163
     17        6          -0.000007787    0.000008677    0.000010926
     18        7           0.000010488    0.000000912    0.000004369
     19        6          -0.000016521    0.000003617   -0.000003113
     20        7           0.000032917   -0.000039196    0.000036961
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000004814    0.000001440   -0.000000279
     23        6           0.000004671    0.000009794    0.000008629
     24        6           0.000002217   -0.000004905    0.000006856
     25        7           0.000013774    0.000003415    0.000004359
     26        6          -0.000010158    0.000001820    0.000010788
     27        7          -0.000034861   -0.000022233   -0.000040143
     28        1          -0.000000463   -0.000001195    0.000000900
     29        1          -0.000000708   -0.000001381    0.000001947
     30        1          -0.000000813   -0.000000572    0.000000818
     31        1           0.000001246   -0.000001745   -0.000000789
     32        1          -0.000000363    0.000003029   -0.000001897
     33        1           0.000004128    0.000000458   -0.000001919
     34        1          -0.000000651    0.000000207   -0.000001022
     35        1          -0.000002140    0.000000364    0.000000942
     36        1          -0.000000590    0.000000308    0.000000910
     37        1          -0.000001900   -0.000000869   -0.000000728
     38        1           0.000000077    0.000000978   -0.000000342
     39        1          -0.000000016    0.000000360   -0.000001917
     40        1           0.000002444   -0.000000503   -0.000000751
     41        1           0.000001899    0.000001103   -0.000000048
     42        1          -0.000001266    0.000004050   -0.000001346
     43        1          -0.000000852   -0.000000430    0.000000379
     44        1          -0.000001324   -0.000001437   -0.000000483
     45        1          -0.000001128    0.000000035   -0.000000691
     46        1          -0.000003569   -0.000001148   -0.000002923
     47        1          -0.000001886    0.000004492    0.000001902
     48        1           0.000005599   -0.000001951   -0.000002712
     49        1           0.000000097   -0.000004007   -0.000000836
     50        1           0.000005368   -0.000003218   -0.000001460
     51        1          -0.000000463    0.000000368   -0.000000787
     52        1           0.000001069    0.000000837   -0.000000920
     53        1           0.000000137    0.000000311   -0.000000957
     54        1          -0.000003902   -0.000002915   -0.000000706
     55        1          -0.000000946    0.000000113   -0.000003867
     56        1           0.000000085    0.000003022    0.000000726
     57        1          -0.000000635   -0.000000321   -0.000000652
     58        1           0.000000814   -0.000001406   -0.000005605
     59        8          -0.000050992    0.000018057   -0.000028625
     60        1           0.000039056   -0.000006575    0.000001210
     61        1           0.000016473    0.000000354   -0.000004757
     62        6          -0.000006329   -0.000005541   -0.000007636
     63        8          -0.000001972    0.000012520   -0.000004952
     64        7          -0.000004001    0.000012522    0.000027146
     65        6           0.000010133   -0.000017150   -0.000046761
     66        6           0.000031054   -0.000024410   -0.000003529
     67        8          -0.000007484    0.000056994    0.000038299
     68        7          -0.000014545    0.000010750   -0.000000542
     69        1          -0.000018650   -0.000006616    0.000015011
     70        1          -0.000007174   -0.000002303    0.000011199
     71        1           0.000002374   -0.000008043   -0.000009355
     72        1           0.000002427   -0.000001419    0.000003378
     73        6          -0.000006505    0.000008161   -0.000007424
     74        1           0.000007055   -0.000006491   -0.000003423
     75        1          -0.000002581   -0.000002819    0.000004454
     76        1           0.000000907   -0.000000602    0.000003860
     77        6          -0.000002805   -0.000008062   -0.000001819
     78        1           0.000002267    0.000001542    0.000002203
     79        1          -0.000000200    0.000001517    0.000002259
     80        1           0.000001491    0.000003420    0.000004752
     81       29           0.000026295   -0.000004722   -0.000052274
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000056994 RMS     0.000011729

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000053442 RMS     0.000006460
 Search for a local minimum.
 Step number  46 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   35   36   37   38   39
                                                     40   41   42   43   44
                                                     45   46
 DE= -2.20D-06 DEPred=-3.61D-07 R= 6.08D+00
 TightC=F SS=  1.41D+00  RLast= 3.96D-02 DXNew= 3.4241D+00 1.1892D-01
 Trust test= 6.08D+00 RLast= 3.96D-02 DXMaxT set to 2.04D+00
 ITU=  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00010   0.00076   0.00127   0.00191   0.00230
     Eigenvalues ---    0.00230   0.00231   0.00232   0.00310   0.00346
     Eigenvalues ---    0.00412   0.00518   0.00561   0.00652   0.00708
     Eigenvalues ---    0.00870   0.00941   0.01071   0.01166   0.01337
     Eigenvalues ---    0.01382   0.01418   0.01487   0.01519   0.01627
     Eigenvalues ---    0.01786   0.01825   0.01845   0.01867   0.01880
     Eigenvalues ---    0.01988   0.02003   0.02061   0.02134   0.02210
     Eigenvalues ---    0.02266   0.02304   0.02345   0.02406   0.02504
     Eigenvalues ---    0.02653   0.02729   0.02884   0.03012   0.03497
     Eigenvalues ---    0.03555   0.03701   0.03955   0.04029   0.04138
     Eigenvalues ---    0.04174   0.04366   0.04485   0.04607   0.04770
     Eigenvalues ---    0.05132   0.05288   0.05373   0.05382   0.05382
     Eigenvalues ---    0.05383   0.05390   0.05422   0.05475   0.05512
     Eigenvalues ---    0.05522   0.05523   0.05532   0.05604   0.05724
     Eigenvalues ---    0.06401   0.06850   0.06987   0.07429   0.07471
     Eigenvalues ---    0.07513   0.07678   0.07831   0.08197   0.08336
     Eigenvalues ---    0.08722   0.09059   0.09218   0.09407   0.09451
     Eigenvalues ---    0.09528   0.10636   0.10793   0.11838   0.12143
     Eigenvalues ---    0.12544   0.12723   0.12824   0.12967   0.13033
     Eigenvalues ---    0.13121   0.13269   0.13625   0.14480   0.15781
     Eigenvalues ---    0.15895   0.15926   0.15977   0.15980   0.15990
     Eigenvalues ---    0.15995   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16004   0.16004   0.16004   0.16006   0.16008
     Eigenvalues ---    0.16014   0.16023   0.16033   0.16041   0.16046
     Eigenvalues ---    0.16120   0.16236   0.16253   0.16422   0.16690
     Eigenvalues ---    0.17443   0.18066   0.18654   0.19914   0.21107
     Eigenvalues ---    0.21389   0.21767   0.22179   0.22327   0.22654
     Eigenvalues ---    0.22819   0.22863   0.23082   0.23516   0.23711
     Eigenvalues ---    0.23915   0.24254   0.24599   0.24847   0.25093
     Eigenvalues ---    0.25423   0.25938   0.26298   0.27006   0.27479
     Eigenvalues ---    0.27953   0.28074   0.28147   0.28236   0.29576
     Eigenvalues ---    0.30035   0.30412   0.30940   0.31475   0.31625
     Eigenvalues ---    0.31765   0.33604   0.33658   0.33659   0.33668
     Eigenvalues ---    0.33673   0.33817   0.33838   0.33863   0.33897
     Eigenvalues ---    0.33914   0.33970   0.33982   0.33998   0.34033
     Eigenvalues ---    0.34049   0.34059   0.34088   0.34100   0.34122
     Eigenvalues ---    0.34167   0.34172   0.34179   0.34192   0.34213
     Eigenvalues ---    0.34232   0.34236   0.34249   0.34308   0.34639
     Eigenvalues ---    0.34669   0.35418   0.36073   0.36300   0.36331
     Eigenvalues ---    0.36361   0.36393   0.36462   0.36841   0.39261
     Eigenvalues ---    0.39437   0.40291   0.42366   0.42514   0.42788
     Eigenvalues ---    0.45162   0.45188   0.45386   0.45529   0.45587
     Eigenvalues ---    0.45594   0.45667   0.45776   0.47436   0.48568
     Eigenvalues ---    0.49189   0.49429   0.51295   0.53389   0.54862
     Eigenvalues ---    0.54927   0.55103   0.55519   0.72520   0.78531
     Eigenvalues ---    0.793301000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    46   45   44   43   42
 RFO step:  Lambda=-6.45828615D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.73152   -0.67072   -0.39292    0.39333   -0.06120
 Iteration  1 RMS(Cart)=  0.00218371 RMS(Int)=  0.00000473
 Iteration  2 RMS(Cart)=  0.00001399 RMS(Int)=  0.00000301
 Iteration  3 RMS(Cart)=  0.00000011 RMS(Int)=  0.00000301
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00000   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250  -0.00001   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00000   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00000   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00000   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00000   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140  -0.00001   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00000   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00000   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00000   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00000   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220  -0.00001   0.00000   0.00000   0.00000  -0.89220
    R1        2.93373   0.00000   0.00004   0.00000   0.00004   2.93377
    R2        2.07188   0.00000  -0.00001   0.00000   0.00000   2.07187
    R3        2.07047   0.00000  -0.00001   0.00000   0.00000   2.07047
    R4        2.07542   0.00000  -0.00001   0.00000  -0.00001   2.07542
    R5        2.84122   0.00000   0.00001  -0.00001   0.00000   2.84121
    R6        2.06971   0.00000   0.00001  -0.00001   0.00000   2.06971
    R7        2.07883   0.00000   0.00000   0.00000   0.00000   2.07883
    R8        2.62228  -0.00001  -0.00001   0.00000  -0.00001   2.62227
    R9        2.65289   0.00001   0.00003   0.00000   0.00003   2.65292
   R10        2.65445  -0.00001   0.00002  -0.00002   0.00000   2.65445
   R11        2.03791   0.00000   0.00000  -0.00002  -0.00002   2.03790
   R12        2.59884   0.00000  -0.00004  -0.00003  -0.00006   2.59878
   R13        1.91228   0.00000   0.00000   0.00000   0.00001   1.91229
   R14        2.53334   0.00001   0.00002   0.00001   0.00004   2.53337
   R15        2.03601   0.00000  -0.00001   0.00000  -0.00001   2.03599
   R16        4.15076  -0.00002  -0.00106  -0.00069  -0.00175   4.14901
   R17        2.91798   0.00000   0.00002   0.00000   0.00002   2.91800
   R18        2.07398   0.00000   0.00000   0.00000   0.00000   2.07398
   R19        2.07706   0.00000   0.00000   0.00000   0.00000   2.07706
   R20        2.07474   0.00000   0.00000   0.00000   0.00000   2.07473
   R21        2.93150   0.00000   0.00000   0.00000   0.00000   2.93150
   R22        2.07609   0.00000   0.00000   0.00000   0.00000   2.07609
   R23        2.07336   0.00000  -0.00001   0.00000  -0.00001   2.07335
   R24        2.87122   0.00000   0.00003  -0.00002   0.00001   2.87123
   R25        2.06921   0.00000   0.00000   0.00000   0.00000   2.06921
   R26        2.07526   0.00000   0.00000   0.00000   0.00000   2.07526
   R27        2.38013   0.00000  -0.00001   0.00000  -0.00001   2.38012
   R28        2.56762   0.00001  -0.00001   0.00001   0.00001   2.56762
   R29        2.11311   0.00000   0.00000  -0.00005  -0.00005   2.11306
   R30        2.91819   0.00000   0.00003   0.00000   0.00002   2.91821
   R31        2.07288   0.00000   0.00000   0.00000   0.00000   2.07288
   R32        2.07034   0.00000   0.00000   0.00000   0.00000   2.07034
   R33        2.07322   0.00000  -0.00001   0.00000  -0.00001   2.07321
   R34        2.84648   0.00000   0.00000   0.00001   0.00001   2.84649
   R35        2.07922   0.00000  -0.00001   0.00000   0.00000   2.07921
   R36        2.07944   0.00000  -0.00001   0.00000  -0.00001   2.07943
   R37        2.62005   0.00000   0.00000  -0.00001  -0.00001   2.62004
   R38        2.65508   0.00000  -0.00002   0.00000  -0.00002   2.65506
   R39        2.65237   0.00000   0.00001   0.00002   0.00003   2.65240
   R40        2.03611   0.00000   0.00001   0.00000   0.00001   2.03612
   R41        2.59677   0.00000  -0.00001   0.00002   0.00000   2.59677
   R42        1.91309   0.00000   0.00000   0.00000   0.00000   1.91309
   R43        2.53216  -0.00001   0.00004  -0.00001   0.00003   2.53219
   R44        2.04191   0.00000   0.00002   0.00001   0.00003   2.04195
   R45        3.91296   0.00005   0.00056   0.00025   0.00081   3.91377
   R46        2.91836   0.00000  -0.00002   0.00000  -0.00001   2.91835
   R47        2.07242   0.00000   0.00000   0.00000  -0.00001   2.07241
   R48        2.07279   0.00000   0.00000   0.00000   0.00000   2.07279
   R49        2.07017   0.00000   0.00000   0.00000   0.00000   2.07016
   R50        2.84188   0.00000  -0.00001   0.00000  -0.00001   2.84187
   R51        2.07917   0.00000   0.00001   0.00000   0.00001   2.07918
   R52        2.07906   0.00000   0.00000   0.00000  -0.00001   2.07905
   R53        2.61553   0.00000   0.00000  -0.00001  -0.00001   2.61552
   R54        2.65637   0.00000   0.00002   0.00000   0.00002   2.65639
   R55        2.64469   0.00000  -0.00002  -0.00001  -0.00002   2.64467
   R56        2.03255   0.00000   0.00001  -0.00001   0.00001   2.03256
   R57        2.59880   0.00000  -0.00003   0.00001  -0.00002   2.59878
   R58        1.91312   0.00000   0.00000   0.00000   0.00000   1.91312
   R59        2.52687   0.00000   0.00004  -0.00001   0.00004   2.52691
   R60        2.03543   0.00000   0.00000   0.00000   0.00000   2.03544
   R61        3.79176  -0.00001   0.00008  -0.00012  -0.00004   3.79172
   R62        1.85469  -0.00001  -0.00001   0.00000  -0.00001   1.85468
   R63        2.50348  -0.00001  -0.00013   0.00006  -0.00007   2.50341
   R64        3.61882   0.00000  -0.00002  -0.00005  -0.00007   3.61875
   R65        2.38160  -0.00002   0.00007  -0.00002   0.00005   2.38164
   R66        2.60119  -0.00001  -0.00009   0.00000  -0.00009   2.60111
   R67        2.87294   0.00000  -0.00007   0.00002  -0.00004   2.87290
   R68        6.62920  -0.00001   0.00559   0.00315   0.00873   6.63793
   R69        2.75959   0.00001   0.00011  -0.00005   0.00007   2.75966
   R70        1.91374   0.00000   0.00000   0.00000   0.00000   1.91374
   R71        2.89969  -0.00002  -0.00005  -0.00003  -0.00008   2.89961
   R72        2.07089   0.00002  -0.00003   0.00003  -0.00001   2.07088
   R73        2.07314   0.00000  -0.00001   0.00001   0.00000   2.07314
   R74        2.41549  -0.00004   0.00002  -0.00004  -0.00003   2.41547
   R75        2.55319   0.00001   0.00001   0.00005   0.00005   2.55325
   R76        4.22249   0.00001   0.00052   0.00074   0.00126   4.22375
   R77        1.91783   0.00000   0.00001   0.00000   0.00000   1.91783
   R78        2.78537   0.00000  -0.00003   0.00000  -0.00003   2.78533
   R79        2.07023   0.00000   0.00001   0.00000   0.00001   2.07024
   R80        2.06271   0.00000   0.00000   0.00000  -0.00001   2.06271
   R81        2.07070   0.00000   0.00000   0.00000   0.00000   2.07070
   R82        2.07147   0.00000  -0.00001   0.00000   0.00000   2.07146
   R83        2.06924   0.00000   0.00000   0.00000   0.00000   2.06924
   R84        2.06971   0.00000   0.00001   0.00000   0.00000   2.06971
    A1        1.92442   0.00000  -0.00003   0.00000  -0.00002   1.92440
    A2        1.93219   0.00000  -0.00001   0.00001   0.00000   1.93219
    A3        1.94966   0.00000  -0.00004   0.00000  -0.00003   1.94962
    A4        1.88888   0.00000   0.00002  -0.00001   0.00001   1.88889
    A5        1.87939   0.00000   0.00006   0.00000   0.00005   1.87945
    A6        1.88730   0.00000   0.00000   0.00000   0.00000   1.88730
    A7        1.97932   0.00000   0.00006  -0.00005   0.00001   1.97934
    A8        1.90611   0.00000   0.00001  -0.00001   0.00000   1.90611
    A9        1.90967   0.00000  -0.00006   0.00005  -0.00001   1.90966
   A10        1.88480   0.00000   0.00005  -0.00001   0.00004   1.88484
   A11        1.92202   0.00000  -0.00007   0.00003  -0.00004   1.92198
   A12        1.85778   0.00000   0.00000   0.00000   0.00000   1.85778
   A13        2.30622   0.00000   0.00004   0.00001   0.00005   2.30627
   A14        2.14579   0.00000  -0.00003  -0.00003  -0.00005   2.14573
   A15        1.83071   0.00000  -0.00001   0.00002   0.00000   1.83071
   A16        1.91815   0.00000  -0.00001  -0.00002  -0.00003   1.91813
   A17        2.24040   0.00000   0.00003   0.00002   0.00005   2.24045
   A18        2.12461   0.00000  -0.00002   0.00000  -0.00002   2.12459
   A19        1.89534   0.00000   0.00003  -0.00001   0.00002   1.89537
   A20        2.19123   0.00000  -0.00002   0.00000  -0.00002   2.19121
   A21        2.19659   0.00000  -0.00001   0.00001   0.00000   2.19659
   A22        1.92259   0.00000  -0.00003   0.00000  -0.00003   1.92256
   A23        2.16185   0.00000   0.00004   0.00001   0.00004   2.16190
   A24        2.19874   0.00000  -0.00001  -0.00001  -0.00002   2.19872
   A25        1.85797   0.00000   0.00002   0.00001   0.00003   1.85800
   A26        2.21556   0.00001  -0.00006   0.00007   0.00000   2.21556
   A27        2.20586  -0.00001  -0.00001  -0.00014  -0.00014   2.20571
   A28        1.93930   0.00000  -0.00002   0.00000  -0.00002   1.93928
   A29        1.93533   0.00000  -0.00001   0.00000  -0.00001   1.93532
   A30        1.93066   0.00000   0.00001  -0.00001   0.00000   1.93067
   A31        1.89102   0.00000   0.00002   0.00002   0.00004   1.89106
   A32        1.88217   0.00000  -0.00001   0.00000  -0.00001   1.88216
   A33        1.88341   0.00000   0.00001  -0.00001   0.00000   1.88340
   A34        1.97288   0.00001  -0.00005   0.00001  -0.00004   1.97284
   A35        1.91444   0.00000   0.00001  -0.00001   0.00000   1.91444
   A36        1.91231   0.00000  -0.00001   0.00000  -0.00001   1.91230
   A37        1.89345   0.00000   0.00004  -0.00001   0.00002   1.89347
   A38        1.89518   0.00000   0.00001   0.00000   0.00001   1.89519
   A39        1.87281   0.00000   0.00001   0.00001   0.00002   1.87283
   A40        1.93177   0.00001  -0.00008   0.00000  -0.00008   1.93169
   A41        1.93755   0.00000   0.00002   0.00000   0.00002   1.93757
   A42        1.90444   0.00000   0.00005   0.00000   0.00005   1.90450
   A43        1.90590   0.00000  -0.00002  -0.00001  -0.00002   1.90588
   A44        1.89114   0.00000   0.00004   0.00001   0.00005   1.89119
   A45        1.89202   0.00000  -0.00001  -0.00001  -0.00002   1.89200
   A46        2.14476  -0.00001   0.00000  -0.00001   0.00000   2.14476
   A47        2.00890   0.00000  -0.00001  -0.00001  -0.00002   2.00888
   A48        2.12857   0.00000   0.00001   0.00002   0.00002   2.12859
   A49        1.91285   0.00000  -0.00003   0.00002  -0.00001   1.91284
   A50        1.93997   0.00000   0.00000   0.00000   0.00000   1.93996
   A51        1.92274   0.00000  -0.00001   0.00001   0.00001   1.92275
   A52        1.94183   0.00000  -0.00001   0.00001   0.00000   1.94183
   A53        1.87905   0.00000  -0.00003   0.00000  -0.00003   1.87902
   A54        1.89209   0.00000   0.00001   0.00000   0.00001   1.89210
   A55        1.88615   0.00000   0.00004  -0.00001   0.00003   1.88617
   A56        1.97427   0.00000   0.00000   0.00001   0.00001   1.97427
   A57        1.90366   0.00000  -0.00003  -0.00001  -0.00004   1.90363
   A58        1.90605   0.00000   0.00001   0.00000   0.00001   1.90607
   A59        1.91042   0.00000  -0.00001   0.00001   0.00000   1.91041
   A60        1.90922   0.00000   0.00002  -0.00001   0.00001   1.90923
   A61        1.85651   0.00000   0.00002   0.00000   0.00001   1.85652
   A62        2.31161   0.00001  -0.00002   0.00003   0.00001   2.31162
   A63        2.14432  -0.00001   0.00001   0.00000   0.00001   2.14433
   A64        1.82717   0.00000   0.00001  -0.00003  -0.00002   1.82715
   A65        1.91144   0.00000   0.00000   0.00003   0.00003   1.91147
   A66        2.24966   0.00000  -0.00004  -0.00002  -0.00006   2.24960
   A67        2.12176   0.00000   0.00004   0.00000   0.00004   2.12179
   A68        1.90725   0.00000   0.00001   0.00002   0.00003   1.90728
   A69        2.19001   0.00000   0.00001  -0.00002  -0.00001   2.19001
   A70        2.18582   0.00000  -0.00002  -0.00001  -0.00002   2.18580
   A71        1.90532   0.00000   0.00000  -0.00001  -0.00001   1.90531
   A72        2.19940   0.00000   0.00000  -0.00001  -0.00001   2.19939
   A73        2.17838   0.00000   0.00000   0.00002   0.00002   2.17840
   A74        1.87359   0.00000  -0.00002  -0.00001  -0.00003   1.87356
   A75        2.20328   0.00000  -0.00013  -0.00003  -0.00016   2.20312
   A76        2.20629   0.00000   0.00014   0.00004   0.00018   2.20647
   A77        1.94017   0.00000   0.00000   0.00000   0.00000   1.94016
   A78        1.94149   0.00000  -0.00001  -0.00001  -0.00002   1.94147
   A79        1.92394   0.00000   0.00001   0.00000   0.00000   1.92394
   A80        1.89278   0.00000  -0.00001   0.00001   0.00000   1.89279
   A81        1.88006   0.00000   0.00003   0.00001   0.00004   1.88010
   A82        1.88334   0.00000  -0.00002   0.00000  -0.00003   1.88331
   A83        1.94984   0.00000  -0.00001  -0.00004  -0.00004   1.94979
   A84        1.90968   0.00000  -0.00002  -0.00002  -0.00004   1.90964
   A85        1.90756   0.00000   0.00004   0.00003   0.00007   1.90762
   A86        1.91844   0.00000   0.00000   0.00000   0.00000   1.91844
   A87        1.91837   0.00000  -0.00001   0.00003   0.00002   1.91839
   A88        1.85763   0.00000   0.00000   0.00001   0.00001   1.85764
   A89        2.28359   0.00000   0.00005  -0.00006  -0.00001   2.28358
   A90        2.17073   0.00000  -0.00005   0.00005   0.00000   2.17072
   A91        1.82887   0.00000   0.00000   0.00001   0.00001   1.82888
   A92        1.91362   0.00000  -0.00001   0.00000  -0.00001   1.91360
   A93        2.24766   0.00000   0.00003   0.00000   0.00004   2.24770
   A94        2.12179   0.00000  -0.00003   0.00000  -0.00003   2.12176
   A95        1.90041   0.00000   0.00001  -0.00001   0.00000   1.90042
   A96        2.19300   0.00000  -0.00003   0.00001  -0.00002   2.19298
   A97        2.18977   0.00000   0.00001   0.00000   0.00001   2.18979
   A98        1.90922   0.00000  -0.00002   0.00000  -0.00002   1.90920
   A99        2.19808   0.00000   0.00006  -0.00001   0.00004   2.19813
   A100       2.17588   0.00000  -0.00003   0.00001  -0.00002   2.17585
   A101       1.87265   0.00000   0.00002   0.00000   0.00002   1.87267
   A102       2.19550   0.00000   0.00023  -0.00009   0.00015   2.19565
   A103       2.21347   0.00000  -0.00025   0.00011  -0.00015   2.21332
   A104       1.77386   0.00002   0.00033  -0.00001   0.00032   1.77418
   A105       1.99997  -0.00003  -0.00034  -0.00006  -0.00040   1.99957
   A106       2.29279   0.00001   0.00044   0.00036   0.00080   2.29360
   A107       2.12920  -0.00001  -0.00006   0.00002  -0.00004   2.12916
   A108       2.12724  -0.00001  -0.00001  -0.00002  -0.00003   2.12721
   A109       2.02661   0.00001   0.00007   0.00001   0.00007   2.02668
   A110       1.92295   0.00001  -0.00063  -0.00019  -0.00083   1.92212
   A111       2.14088   0.00000  -0.00009   0.00005  -0.00004   2.14084
   A112       2.07205   0.00000   0.00012  -0.00004   0.00008   2.07212
   A113       2.07015   0.00000  -0.00003   0.00000  -0.00003   2.07012
   A114       1.98291   0.00001  -0.00004   0.00004   0.00000   1.98291
   A115       1.88864   0.00001  -0.00018   0.00004  -0.00015   1.88849
   A116       1.91590   0.00000  -0.00004   0.00004  -0.00001   1.91590
   A117       1.83746  -0.00001   0.00014  -0.00002   0.00012   1.83759
   A118       1.93825   0.00000   0.00009  -0.00002   0.00007   1.93832
   A119       1.89683  -0.00001   0.00004  -0.00008  -0.00004   1.89678
   A120       2.11168   0.00000   0.00000  -0.00002  -0.00002   2.11166
   A121       2.02819   0.00000   0.00001  -0.00006  -0.00005   2.02815
   A122       2.14256   0.00000  -0.00001   0.00008   0.00007   2.14263
   A123       2.04497   0.00000  -0.00007  -0.00004  -0.00011   2.04487
   A124       2.06309   0.00000  -0.00003   0.00001  -0.00002   2.06307
   A125       2.16373   0.00000  -0.00001   0.00001   0.00000   2.16373
   A126       2.04322   0.00001   0.00000  -0.00001  -0.00001   2.04321
   A127       1.92147   0.00001   0.00006   0.00003   0.00008   1.92155
   A128       1.89177   0.00000   0.00001  -0.00002  -0.00001   1.89176
   A129       1.91134  -0.00001   0.00003  -0.00002   0.00001   1.91135
   A130       1.91077   0.00000  -0.00001  -0.00002  -0.00002   1.91075
   A131       1.92109   0.00000  -0.00008   0.00003  -0.00005   1.92104
   A132       1.90709   0.00000  -0.00001   0.00000  -0.00001   1.90708
   A133       1.90302   0.00000   0.00000  -0.00001  -0.00001   1.90301
   A134       1.90498   0.00000   0.00000   0.00001   0.00001   1.90500
   A135       1.97844   0.00000   0.00001   0.00001   0.00002   1.97846
   A136       1.87333   0.00000   0.00001  -0.00001   0.00000   1.87333
   A137       1.89653   0.00000  -0.00001  -0.00001  -0.00002   1.89651
   A138       1.90467   0.00000   0.00001   0.00000   0.00001   1.90468
   A139       1.89761  -0.00001   0.00071   0.00057   0.00127   1.89888
   A140       1.60911   0.00000   0.00019   0.00011   0.00029   1.60941
   A141       1.70663   0.00000  -0.00018  -0.00013  -0.00029   1.70634
   A142       3.07092   0.00002   0.00039   0.00004   0.00044   3.07136
   A143       1.78285   0.00002   0.00086   0.00029   0.00115   1.78400
   A144       1.61911  -0.00001  -0.00023   0.00002  -0.00022   1.61890
   A145       1.58105   0.00001  -0.00007   0.00000  -0.00007   1.58098
   A146       1.30568  -0.00001  -0.00080  -0.00031  -0.00112   1.30456
   A147       1.49390   0.00001   0.00050   0.00041   0.00090   1.49480
   A148       1.50649   0.00001   0.00000  -0.00008  -0.00008   1.50640
   A149       1.46644  -0.00001  -0.00050  -0.00043  -0.00092   1.46552
   A150       1.48042  -0.00002   0.00003  -0.00009  -0.00006   1.48036
   A151       1.29761   0.00000  -0.00078  -0.00055  -0.00134   1.29627
   A152       3.09482  -0.00001  -0.00023  -0.00035  -0.00058   3.09424
   A153       3.68046   0.00001   0.00156   0.00086   0.00242   3.68288
   A154       3.31575   0.00000   0.00002  -0.00002   0.00000   3.31575
   A155       3.33136   0.00001  -0.00001   0.00009   0.00008   3.33144
   A156       3.13509  -0.00001   0.00008  -0.00004   0.00004   3.13513
   A157       3.26295   0.00001  -0.00016   0.00014  -0.00002   3.26293
    D1        3.12640   0.00000   0.00013  -0.00004   0.00010   3.12650
    D2        1.02360   0.00000   0.00002   0.00002   0.00004   1.02364
    D3       -1.00353   0.00000   0.00005   0.00000   0.00005  -1.00348
    D4        1.03670   0.00000   0.00013  -0.00003   0.00010   1.03680
    D5       -1.06610   0.00000   0.00002   0.00002   0.00004  -1.06606
    D6       -3.09323   0.00000   0.00005   0.00000   0.00005  -3.09318
    D7       -1.06767   0.00000   0.00016  -0.00003   0.00012  -1.06754
    D8        3.11272   0.00000   0.00005   0.00002   0.00006   3.11278
    D9        1.08559   0.00000   0.00007   0.00000   0.00007   1.08566
   D10       -1.88328   0.00000   0.00096   0.00039   0.00135  -1.88193
   D11        1.22004   0.00000   0.00103   0.00028   0.00131   1.22135
   D12        0.23154   0.00000   0.00105   0.00034   0.00139   0.23293
   D13       -2.94832   0.00000   0.00112   0.00023   0.00135  -2.94698
   D14        2.25344   0.00000   0.00104   0.00035   0.00139   2.25482
   D15       -0.92643   0.00000   0.00111   0.00024   0.00134  -0.92508
   D16        3.10568   0.00000   0.00001  -0.00010  -0.00009   3.10559
   D17       -0.04319   0.00000  -0.00016  -0.00020  -0.00036  -0.04355
   D18       -0.00268   0.00000  -0.00005  -0.00001  -0.00005  -0.00273
   D19        3.13164   0.00000  -0.00022  -0.00010  -0.00032   3.13131
   D20       -3.11250   0.00000  -0.00004   0.00025   0.00020  -3.11230
   D21        0.03513   0.00000   0.00010   0.00008   0.00018   0.03531
   D22       -0.00027   0.00000   0.00001   0.00016   0.00017  -0.00010
   D23       -3.13582   0.00000   0.00015   0.00000   0.00015  -3.13567
   D24        0.00469   0.00000   0.00007  -0.00016  -0.00009   0.00460
   D25       -3.04760   0.00000   0.00064   0.00062   0.00126  -3.04634
   D26       -3.13020   0.00000   0.00023  -0.00007   0.00016  -3.13004
   D27        0.10069   0.00000   0.00080   0.00071   0.00151   0.10221
   D28        0.00328   0.00000   0.00003  -0.00027  -0.00024   0.00304
   D29       -3.13464   0.00000   0.00002  -0.00020  -0.00018  -3.13482
   D30        3.13881   0.00000  -0.00011  -0.00010  -0.00022   3.13859
   D31        0.00089   0.00000  -0.00013  -0.00003  -0.00016   0.00073
   D32       -0.00483   0.00000  -0.00006   0.00026   0.00020  -0.00463
   D33        3.04811   0.00000  -0.00063  -0.00050  -0.00113   3.04698
   D34        3.13299   0.00000  -0.00004   0.00018   0.00014   3.13313
   D35       -0.09726   0.00000  -0.00062  -0.00058  -0.00119  -0.09845
   D36        1.67740   0.00000  -0.00163  -0.00061  -0.00223   1.67518
   D37       -2.97091   0.00000  -0.00176  -0.00051  -0.00228  -2.97319
   D38        0.04932  -0.00001  -0.00160  -0.00065  -0.00225   0.04706
   D39       -1.97911   0.00000   0.00585   0.00795   0.01381  -1.96531
   D40       -1.45768   0.00001  -0.00171  -0.00056  -0.00227  -1.45995
   D41       -1.35775   0.00001  -0.00094   0.00031  -0.00063  -1.35838
   D42        0.27712   0.00000  -0.00108   0.00041  -0.00068   0.27644
   D43       -2.98584  -0.00001  -0.00092   0.00027  -0.00065  -2.98649
   D44        1.26892   0.00000   0.00653   0.00887   0.01541   1.28433
   D45        1.79035   0.00002  -0.00102   0.00036  -0.00067   1.78968
   D46        1.09494   0.00000   0.00010   0.00000   0.00009   1.09503
   D47       -3.07279   0.00000   0.00011  -0.00001   0.00010  -3.07269
   D48       -1.02122   0.00000   0.00013  -0.00001   0.00012  -1.02110
   D49       -1.00931   0.00000   0.00009  -0.00003   0.00006  -1.00925
   D50        1.10614   0.00000   0.00010  -0.00004   0.00007   1.10621
   D51       -3.12547   0.00000   0.00012  -0.00003   0.00009  -3.12538
   D52       -3.09826   0.00000   0.00008  -0.00001   0.00007  -3.09819
   D53       -0.98280   0.00000   0.00010  -0.00002   0.00008  -0.98273
   D54        1.06877   0.00000   0.00012  -0.00002   0.00010   1.06887
   D55       -1.05139   0.00000   0.00021  -0.00008   0.00013  -1.05126
   D56        1.06811   0.00000   0.00015  -0.00009   0.00006   1.06817
   D57       -3.13092   0.00000   0.00017  -0.00009   0.00008  -3.13084
   D58        3.10451   0.00000   0.00021  -0.00007   0.00014   3.10464
   D59       -1.05918   0.00000   0.00014  -0.00008   0.00006  -1.05912
   D60        1.02497   0.00000   0.00017  -0.00008   0.00009   1.02506
   D61        1.07442   0.00000   0.00017  -0.00007   0.00010   1.07452
   D62       -3.08926   0.00000   0.00010  -0.00008   0.00002  -3.08924
   D63       -1.00511   0.00000   0.00013  -0.00008   0.00004  -1.00507
   D64       -0.99267   0.00000   0.00046  -0.00004   0.00042  -0.99225
   D65        2.10290   0.00000   0.00042  -0.00010   0.00032   2.10321
   D66       -3.13073   0.00000   0.00050  -0.00004   0.00046  -3.13027
   D67       -0.03517   0.00000   0.00046  -0.00010   0.00036  -0.03481
   D68        1.09488   0.00000   0.00050  -0.00004   0.00047   1.09535
   D69       -2.09274   0.00000   0.00046  -0.00009   0.00037  -2.09237
   D70       -2.99138   0.00001   0.00047   0.00019   0.00066  -2.99072
   D71        0.10465   0.00001   0.00043   0.00013   0.00056   0.10521
   D72       -0.02875   0.00001  -0.00020   0.00005  -0.00015  -0.02890
   D73        2.31101  -0.00001   0.00010   0.00021   0.00031   2.31132
   D74       -1.05878   0.00000  -0.00016  -0.00014  -0.00030  -1.05908
   D75        1.07160   0.00000  -0.00020  -0.00013  -0.00033   1.07128
   D76        3.09382   0.00000  -0.00019  -0.00014  -0.00033   3.09350
   D77       -3.14010   0.00000  -0.00012  -0.00014  -0.00026  -3.14037
   D78       -1.00972   0.00000  -0.00016  -0.00013  -0.00029  -1.01001
   D79        1.01250   0.00000  -0.00015  -0.00014  -0.00029   1.01221
   D80        1.05169   0.00000  -0.00016  -0.00014  -0.00030   1.05139
   D81       -3.10111   0.00000  -0.00020  -0.00013  -0.00032  -3.10143
   D82       -1.07889   0.00000  -0.00019  -0.00014  -0.00032  -1.07921
   D83        0.24282   0.00000   0.00153  -0.00044   0.00109   0.24391
   D84       -2.91487   0.00000   0.00125  -0.00033   0.00093  -2.91395
   D85       -1.88378   0.00000   0.00158  -0.00045   0.00114  -1.88265
   D86        1.24171   0.00000   0.00130  -0.00033   0.00097   1.24268
   D87        2.37163   0.00000   0.00156  -0.00044   0.00112   2.37275
   D88       -0.78607   0.00000   0.00128  -0.00033   0.00096  -0.78511
   D89        3.13084   0.00000  -0.00028   0.00010  -0.00018   3.13066
   D90        0.01687   0.00000  -0.00036   0.00003  -0.00033   0.01654
   D91        0.00323   0.00000  -0.00004   0.00000  -0.00003   0.00319
   D92       -3.11074   0.00000  -0.00011  -0.00007  -0.00019  -3.11093
   D93       -3.13133   0.00000   0.00021   0.00004   0.00025  -3.13108
   D94       -0.00415   0.00000   0.00018  -0.00005   0.00013  -0.00402
   D95       -0.00202   0.00000   0.00000   0.00013   0.00013  -0.00189
   D96        3.12516   0.00000  -0.00004   0.00004   0.00001   3.12516
   D97       -0.00332   0.00000   0.00006  -0.00013  -0.00007  -0.00339
   D98       -3.13778   0.00001   0.00117   0.00011   0.00127  -3.13650
   D99        3.11304   0.00000   0.00013  -0.00007   0.00007   3.11310
   D100      -0.02142   0.00001   0.00124   0.00017   0.00141  -0.02001
   D101       0.00002   0.00000   0.00004  -0.00022  -0.00018  -0.00016
   D102      -3.12793   0.00000   0.00018  -0.00017   0.00001  -3.12792
   D103      -3.12719   0.00000   0.00007  -0.00013  -0.00006  -3.12725
   D104       0.02804   0.00000   0.00021  -0.00008   0.00014   0.02817
   D105       0.00198   0.00000  -0.00006   0.00022   0.00015   0.00214
   D106       3.13642   0.00000  -0.00117  -0.00002  -0.00120   3.13522
   D107       3.13014   0.00000  -0.00020   0.00016  -0.00004   3.13010
   D108      -0.01860  -0.00001  -0.00131  -0.00008  -0.00139  -0.01999
   D109       0.00024   0.00000   0.00016   0.00019   0.00034   0.00058
   D110      -1.62747   0.00000  -0.00001   0.00002   0.00001  -1.62746
   D111       1.71803   0.00000   0.00000   0.00008   0.00008   1.71812
   D112      -3.10531  -0.00001  -0.00054  -0.00038  -0.00090  -3.10621
   D113      -3.13289   0.00000   0.00148   0.00047   0.00194  -3.13095
   D114       1.52258   0.00001   0.00131   0.00031   0.00161   1.52420
   D115      -1.41509   0.00000   0.00131   0.00037   0.00168  -1.41341
   D116       0.04475  -0.00001   0.00078  -0.00009   0.00070   0.04545
   D117      -1.06123   0.00000   0.00010  -0.00001   0.00009  -1.06114
   D118       3.09348   0.00000   0.00012   0.00002   0.00015   3.09363
   D119       1.06570   0.00000   0.00011   0.00001   0.00012   1.06583
   D120       1.05003   0.00000   0.00009  -0.00001   0.00008   1.05011
   D121      -1.07845   0.00000   0.00011   0.00003   0.00014  -1.07831
   D122      -3.10622   0.00000   0.00010   0.00002   0.00012  -3.10611
   D123       3.13847   0.00000   0.00005  -0.00002   0.00004   3.13851
   D124       1.00999   0.00000   0.00008   0.00002   0.00010   1.01009
   D125      -1.01778   0.00000   0.00007   0.00001   0.00007  -1.01771
   D126       0.11310   0.00000  -0.00098  -0.00048  -0.00146   0.11164
   D127      -3.03186   0.00000  -0.00103  -0.00032  -0.00135  -3.03321
   D128       2.23653   0.00000  -0.00101  -0.00053  -0.00154   2.23499
   D129      -0.90843   0.00000  -0.00106  -0.00037  -0.00143  -0.90986
   D130      -2.00759   0.00000  -0.00101  -0.00051  -0.00152  -2.00911
   D131       1.13064   0.00000  -0.00107  -0.00034  -0.00141   1.12922
   D132      -3.14085   0.00000  -0.00007   0.00001  -0.00006  -3.14091
   D133       0.01719   0.00000   0.00015   0.00014   0.00029   0.01748
   D134       0.00361   0.00000  -0.00002  -0.00013  -0.00015   0.00346
   D135      -3.12153   0.00000   0.00020   0.00000   0.00020  -3.12133
   D136       3.14042   0.00000   0.00005  -0.00012  -0.00006   3.14035
   D137       0.00061   0.00000  -0.00001  -0.00010  -0.00010   0.00051
   D138      -0.00381   0.00000   0.00001   0.00001   0.00002  -0.00379
   D139       3.13957   0.00000  -0.00005   0.00003  -0.00002   3.13955
   D140      -0.00212   0.00000   0.00003   0.00020   0.00023  -0.00190
   D141       3.08254   0.00001   0.00000   0.00064   0.00065   3.08319
   D142       3.12442   0.00000  -0.00017   0.00008  -0.00009   3.12433
   D143      -0.07410   0.00001  -0.00020   0.00052   0.00033  -0.07377
   D144       0.00265   0.00000   0.00001   0.00011   0.00012   0.00277
   D145      -3.13599   0.00000  -0.00022  -0.00008  -0.00030  -3.13629
   D146      -3.14072   0.00000   0.00006   0.00010   0.00016  -3.14056
   D147       0.00382   0.00000  -0.00016  -0.00010  -0.00026   0.00356
   D148      -0.00035   0.00000  -0.00002  -0.00019  -0.00021  -0.00056
   D149      -3.08425  -0.00001  -0.00002  -0.00063  -0.00065  -3.08490
   D150       3.13834   0.00000   0.00020   0.00000   0.00020   3.13854
   D151       0.05443  -0.00001   0.00021  -0.00044  -0.00024   0.05420
   D152      -1.40998   0.00000   0.00001  -0.00026  -0.00024  -1.41022
   D153       0.49023  -0.00001   0.00072   0.00032   0.00104   0.49127
   D154       1.79093  -0.00002  -0.00002   0.00003   0.00000   1.79093
   D155       3.09228  -0.00002  -0.00083  -0.00054  -0.00138   3.09090
   D156       1.66369   0.00001   0.00000   0.00026   0.00027   1.66396
   D157      -2.71928   0.00000   0.00071   0.00084   0.00155  -2.71773
   D158      -1.41858  -0.00001  -0.00004   0.00056   0.00051  -1.41807
   D159      -0.11724  -0.00001  -0.00085  -0.00001  -0.00087  -0.11810
   D160       1.89484   0.00000   0.00078   0.00050   0.00127   1.89611
   D161      -0.00743   0.00000   0.00009  -0.00007   0.00002  -0.00741
   D162      -1.31050   0.00002   0.00091   0.00026   0.00117  -1.30933
   D163      -2.61527   0.00002   0.00167   0.00078   0.00245  -2.61282
   D164      -0.44928  -0.00001   0.00004   0.00007   0.00010  -0.44918
   D165      -2.35154   0.00000  -0.00066  -0.00050  -0.00115  -2.35270
   D166       2.62857   0.00001   0.00016  -0.00016   0.00000   2.62857
   D167       1.32380   0.00001   0.00092   0.00036   0.00128   1.32508
   D168       0.89901   0.00000   0.00013  -0.00001   0.00011   0.89912
   D169      -2.26054  -0.00001   0.00008   0.00001   0.00009  -2.26046
   D170       0.03361  -0.00001  -0.00002  -0.00023  -0.00025   0.03335
   D171      -3.12408   0.00000   0.00036   0.00011   0.00047  -3.12361
   D172      -3.09100   0.00000   0.00002  -0.00025  -0.00023  -3.09123
   D173       0.03450   0.00000   0.00040   0.00009   0.00049   0.03499
   D174      -1.12585   0.00000   0.00048   0.00005   0.00053  -1.12532
   D175       0.91555   0.00000   0.00048   0.00004   0.00052   0.91608
   D176       3.04236   0.00001   0.00049   0.00006   0.00056   3.04291
   D177       1.99878   0.00000   0.00043   0.00007   0.00051   1.99928
   D178      -2.24300   0.00000   0.00044   0.00007   0.00050  -2.24250
   D179      -0.11620   0.00000   0.00045   0.00009   0.00053  -0.11567
   D180       0.28648   0.00000  -0.00798  -0.00847  -0.01645   0.27003
   D181       2.92367   0.00000  -0.00069  -0.00006  -0.00074   2.92293
   D182       1.28170   0.00001  -0.00038   0.00001  -0.00037   1.28132
   D183      -1.74959   0.00002  -0.00053   0.00010  -0.00042  -1.75001
   D184      -0.24374  -0.00001  -0.00029   0.00017  -0.00012  -0.24386
   D185      -1.76992   0.00000  -0.00064  -0.00008  -0.00072  -1.77064
   D186       0.26381   0.00000  -0.00061  -0.00005  -0.00066   0.26315
   D187       2.33136   0.00000  -0.00070  -0.00010  -0.00080   2.33056
   D188       1.38775  -0.00001  -0.00102  -0.00041  -0.00144   1.38631
   D189      -2.86170   0.00000  -0.00100  -0.00039  -0.00138  -2.86309
   D190      -0.79416  -0.00001  -0.00108  -0.00044  -0.00152  -0.79568
   D191       0.78015   0.00001  -0.00022   0.00002  -0.00020   0.77994
   D192      -2.40184   0.00000  -0.00026  -0.00001  -0.00027  -2.40211
   D193      -1.28333   0.00000  -0.00006  -0.00004  -0.00010  -1.28343
   D194       1.81787  -0.00001  -0.00010  -0.00007  -0.00017   1.81770
   D195       2.95003   0.00001  -0.00024   0.00008  -0.00016   2.94987
   D196      -0.23196   0.00000  -0.00027   0.00005  -0.00022  -0.23218
   D197       1.27155  -0.00001   0.00124   0.00067   0.00192   1.27346
   D198      -1.82695   0.00000   0.00128   0.00071   0.00199  -1.82496
   D199      -0.00452   0.00001  -0.00028   0.00018  -0.00010  -0.00461
   D200      -2.96723   0.00001   0.00006   0.00011   0.00017  -2.96706
   D201       3.09590   0.00000  -0.00031   0.00014  -0.00017   3.09573
   D202       0.13319   0.00000   0.00003   0.00007   0.00010   0.13329
   D203       1.94949  -0.00001  -0.00099  -0.00091  -0.00188   1.94761
   D204      -2.73749  -0.00001  -0.00084  -0.00083  -0.00166  -2.73916
   D205       0.25883   0.00000  -0.00076  -0.00074  -0.00149   0.25734
   D206      -1.22864   0.00000  -0.00028  -0.00035  -0.00064  -1.22928
   D207      -2.28765   0.00001   0.00069   0.00084   0.00153  -2.28612
   D208      -0.19810   0.00001   0.00072   0.00082   0.00154  -0.19656
   D209       1.88105   0.00000   0.00073   0.00080   0.00153   1.88258
   D210       1.03095   0.00001   0.00102   0.00076   0.00179   1.03274
   D211       3.12050   0.00001   0.00106   0.00075   0.00180   3.12230
   D212      -1.08353   0.00000   0.00107   0.00072   0.00179  -1.08174
         Item               Value     Threshold  Converged?
 Maximum Force            0.000053     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.010702     0.001800     NO 
 RMS     Displacement     0.002193     0.001200     NO 
 Predicted change in Energy=-2.175290D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.594683    3.271755   -2.268453
      2          6           0        4.063789    1.947742   -2.881111
      3          6           0        2.665928    1.606239   -2.445347
      4          6           0        2.169241    0.635582   -1.587044
      5          7           0        1.537859    2.330162   -2.862755
      6          6           0        0.424169    1.791542   -2.262087
      7          7           0        0.774591    0.762449   -1.477619
      8          6           0        5.404551    0.793140    0.711982
      9          6           0        5.903858   -0.358004    1.611938
     10          6           0        5.291055   -1.732463    1.235355
     11          6           0        3.777528   -1.698525    1.364323
     12          8           0        3.189106   -1.391292    2.434710
     13          8           0        3.095406   -1.970407    0.221114
     14          6           0        0.093984    4.814763    3.062849
     15          6           0       -0.543823    3.681487    3.895672
     16          6           0       -0.798862    2.431082    3.095441
     17          6           0       -0.358192    2.011220    1.849723
     18          7           0       -1.603725    1.378242    3.562073
     19          6           0       -1.634172    0.378454    2.619849
     20          7           0       -0.885744    0.741156    1.569211
     21          6           0       -4.385022    4.137261   -0.947186
     22          6           0       -4.804018    2.932822   -1.818221
     23          6           0       -3.853288    1.777759   -1.664862
     24          6           0       -2.779586    1.596544   -0.810468
     25          7           0       -3.909530    0.597154   -2.425783
     26          6           0       -2.894112   -0.239355   -2.025279
     27          7           0       -2.196511    0.346349   -1.046322
     28          1           0        5.619887    3.462514   -2.607028
     29          1           0        4.599682    3.217631   -1.174157
     30          1           0        3.979790    4.131953   -2.565348
     31          1           0        4.721549    1.123936   -2.584042
     32          1           0        4.114402    2.006434   -3.978447
     33          1           0        2.712109   -0.131936   -1.058676
     34          1           0        1.545440    3.113528   -3.503304
     35          1           0       -0.577432    2.157203   -2.416630
     36          1           0        4.321272    0.935082    0.816257
     37          1           0        5.626607    0.588801   -0.344915
     38          1           0        5.895148    1.736997    0.983715
     39          1           0        6.997716   -0.433709    1.543321
     40          1           0        5.656810   -0.139893    2.658445
     41          1           0        5.558989   -2.014678    0.211859
     42          1           0        5.679348   -2.498942    1.919268
     43          1           0        1.065878    4.508658    2.656700
     44          1           0        0.259122    5.697562    3.690296
     45          1           0       -0.553999    5.107490    2.227358
     46          1           0        0.114583    3.445212    4.744952
     47          1           0       -1.490931    4.038457    4.327427
     48          1           0        0.303967    2.511366    1.162456
     49          1           0       -2.076548    1.352181    4.456859
     50          1           0       -2.181420   -0.550135    2.696218
     51          1           0       -4.376862    3.872468    0.117007
     52          1           0       -3.386682    4.498621   -1.222635
     53          1           0       -5.090995    4.964398   -1.079597
     54          1           0       -4.850289    3.242735   -2.872913
     55          1           0       -5.821647    2.619978   -1.540780
     56          1           0       -2.404260    2.258511   -0.050328
     57          1           0       -4.585518    0.394707   -3.151709
     58          1           0       -2.681613   -1.214624   -2.430064
     59          8           0        0.793672   -1.392433    0.753970
     60          1           0        0.948246   -1.131280    1.687327
     61          1           0        2.006747   -1.768160    0.376832
     62          6           0       -3.253485   -3.226583    1.089810
     63          8           0       -2.773598   -2.290337    1.783739
     64          7           0       -2.453412   -4.085681    0.371172
     65          6           0       -0.995380   -4.005467    0.389026
     66          6           0       -0.402136   -3.323618   -0.850956
     67          8           0       -0.906793   -2.244018   -1.313132
     68          7           0        0.697504   -3.902376   -1.381388
     69          1           0       -0.697502   -3.376010    1.235178
     70          1           0       -0.570286   -5.007023    0.529432
     71          1           0       -2.892404   -4.811234   -0.182398
     72          1           0        1.063122   -4.737008   -0.934538
     73          6           0        1.527544   -3.285524   -2.431632
     74          1           0        1.705996   -4.002844   -3.240199
     75          1           0        0.995461   -2.417766   -2.825762
     76          1           0        2.480925   -2.959987   -2.000595
     77          6           0       -4.749612   -3.486355    1.016663
     78          1           0       -5.110275   -3.780811    2.009038
     79          1           0       -5.262556   -2.557739    0.745412
     80          1           0       -5.019964   -4.268496    0.299220
     81         29           0       -0.553070   -0.370946   -0.145991
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0939741      0.0734859      0.0624805
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5140.7744800517 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33905 LenP2D=  122878.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000402   -0.000032    0.000151 Ang=  -0.05 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47930227     A.U. after   14 cycles
            NFock= 14  Conv=0.49D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33905 LenP2D=  122878.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000002045   -0.000006337   -0.000003330
      3        6           0.000001948    0.000008401   -0.000003623
      4        6           0.000003541   -0.000005458   -0.000010772
      5        7          -0.000003451   -0.000010707    0.000018334
      6        6           0.000013909    0.000005876   -0.000012314
      7        7          -0.000031321    0.000002042    0.000033032
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000001297   -0.000000680   -0.000003906
     10        6           0.000001351   -0.000009259    0.000005542
     11        6          -0.000003040    0.000008976    0.000000004
     12        8          -0.000000580   -0.000002061    0.000000633
     13        8           0.000001384    0.000010273   -0.000001721
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000002042   -0.000002508    0.000001618
     16        6          -0.000006683   -0.000002853   -0.000010683
     17        6          -0.000001197   -0.000001118    0.000002284
     18        7          -0.000000334    0.000009437    0.000013650
     19        6           0.000007799   -0.000012641   -0.000018216
     20        7          -0.000004097   -0.000012384    0.000029318
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000000333   -0.000001094   -0.000003267
     23        6           0.000001700    0.000008492   -0.000004438
     24        6           0.000011504    0.000002832    0.000030839
     25        7           0.000004601   -0.000004994    0.000000626
     26        6           0.000005183    0.000008339    0.000037310
     27        7          -0.000048386   -0.000005697   -0.000079977
     28        1          -0.000001375   -0.000002625    0.000000777
     29        1          -0.000001006   -0.000001020    0.000001527
     30        1          -0.000001961   -0.000002153    0.000000334
     31        1          -0.000000054   -0.000001208    0.000001032
     32        1          -0.000001752    0.000005002   -0.000000987
     33        1           0.000000345    0.000000267    0.000001688
     34        1          -0.000000920   -0.000001540    0.000003295
     35        1          -0.000000492    0.000001284   -0.000002487
     36        1           0.000000795    0.000000302   -0.000000837
     37        1          -0.000000913   -0.000001372   -0.000001174
     38        1          -0.000000405    0.000000826    0.000000187
     39        1          -0.000000131    0.000000731   -0.000001592
     40        1           0.000001839    0.000000340    0.000000408
     41        1           0.000000730    0.000000498   -0.000000308
     42        1          -0.000001120    0.000001631    0.000000816
     43        1           0.000000389    0.000000287   -0.000000879
     44        1           0.000000135   -0.000001298   -0.000000619
     45        1          -0.000000451   -0.000001862   -0.000001211
     46        1          -0.000000613    0.000000238   -0.000000589
     47        1          -0.000000128    0.000003439    0.000000839
     48        1          -0.000000092    0.000002068   -0.000000752
     49        1           0.000000356   -0.000003176   -0.000000252
     50        1          -0.000000615   -0.000000008    0.000003365
     51        1           0.000000306   -0.000000015    0.000000303
     52        1           0.000001027    0.000000739   -0.000000647
     53        1           0.000000675    0.000000341    0.000000039
     54        1          -0.000000588   -0.000000537   -0.000000256
     55        1          -0.000001837   -0.000000696    0.000000075
     56        1           0.000002808    0.000001506    0.000000048
     57        1          -0.000001154    0.000000967   -0.000000830
     58        1           0.000001578   -0.000001948   -0.000006669
     59        8          -0.000020748    0.000005969   -0.000014870
     60        1           0.000019545    0.000005809   -0.000001125
     61        1           0.000007911   -0.000011000   -0.000004133
     62        6          -0.000018598   -0.000040157    0.000021629
     63        8           0.000017704    0.000023370   -0.000012064
     64        7          -0.000040764    0.000025750   -0.000004633
     65        6           0.000046468   -0.000006643   -0.000028242
     66        6           0.000022459   -0.000041401   -0.000011500
     67        8          -0.000008688    0.000058892    0.000025591
     68        7          -0.000010299    0.000004932    0.000013320
     69        1          -0.000022132   -0.000002963    0.000013818
     70        1          -0.000009849   -0.000001007    0.000006044
     71        1           0.000005605   -0.000003198    0.000000128
     72        1           0.000003548    0.000000125   -0.000000944
     73        6          -0.000013069    0.000007814   -0.000013245
     74        1           0.000007887   -0.000005634   -0.000003180
     75        1          -0.000000915   -0.000001928    0.000002025
     76        1           0.000003872   -0.000001555    0.000006277
     77        6           0.000006107   -0.000001635   -0.000003151
     78        1           0.000001232   -0.000000027    0.000002302
     79        1           0.000000589   -0.000000209    0.000001526
     80        1          -0.000000151    0.000001512    0.000003000
     81       29           0.000045032   -0.000016726   -0.000020908
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000079977 RMS     0.000012594

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000043568 RMS     0.000005682
 Search for a local minimum.
 Step number  47 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   35   36   37   38   39
                                                     40   41   42   43   44
                                                     45   46   47
 DE= -1.73D-06 DEPred=-2.18D-07 R= 7.97D+00
 TightC=F SS=  1.41D+00  RLast= 3.07D-02 DXNew= 3.4241D+00 9.2048D-02
 Trust test= 7.97D+00 RLast= 3.07D-02 DXMaxT set to 2.04D+00
 ITU=  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00009   0.00076   0.00118   0.00183   0.00230
     Eigenvalues ---    0.00230   0.00231   0.00232   0.00310   0.00346
     Eigenvalues ---    0.00413   0.00530   0.00539   0.00646   0.00707
     Eigenvalues ---    0.00847   0.00894   0.01056   0.01157   0.01307
     Eigenvalues ---    0.01379   0.01443   0.01495   0.01520   0.01606
     Eigenvalues ---    0.01789   0.01819   0.01848   0.01867   0.01882
     Eigenvalues ---    0.01992   0.02005   0.02058   0.02138   0.02185
     Eigenvalues ---    0.02260   0.02298   0.02373   0.02396   0.02439
     Eigenvalues ---    0.02593   0.02726   0.02882   0.03145   0.03492
     Eigenvalues ---    0.03559   0.03728   0.03956   0.04036   0.04156
     Eigenvalues ---    0.04176   0.04384   0.04528   0.04625   0.04778
     Eigenvalues ---    0.05169   0.05284   0.05368   0.05379   0.05382
     Eigenvalues ---    0.05382   0.05387   0.05421   0.05474   0.05500
     Eigenvalues ---    0.05519   0.05523   0.05531   0.05555   0.05717
     Eigenvalues ---    0.06258   0.06846   0.06981   0.07303   0.07449
     Eigenvalues ---    0.07473   0.07569   0.07700   0.08135   0.08320
     Eigenvalues ---    0.08732   0.09063   0.09228   0.09451   0.09525
     Eigenvalues ---    0.09645   0.10543   0.10659   0.11860   0.12096
     Eigenvalues ---    0.12512   0.12652   0.12797   0.12917   0.12999
     Eigenvalues ---    0.13097   0.13338   0.13704   0.14471   0.15753
     Eigenvalues ---    0.15897   0.15922   0.15977   0.15981   0.15985
     Eigenvalues ---    0.15994   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16004   0.16005   0.16006   0.16009
     Eigenvalues ---    0.16015   0.16018   0.16029   0.16036   0.16045
     Eigenvalues ---    0.16139   0.16238   0.16273   0.16427   0.16642
     Eigenvalues ---    0.17229   0.18016   0.18654   0.19810   0.21088
     Eigenvalues ---    0.21364   0.21726   0.22185   0.22334   0.22634
     Eigenvalues ---    0.22817   0.22858   0.23098   0.23520   0.23708
     Eigenvalues ---    0.23918   0.24249   0.24590   0.24843   0.25103
     Eigenvalues ---    0.25468   0.25903   0.26301   0.27000   0.27457
     Eigenvalues ---    0.27797   0.28076   0.28090   0.28208   0.29562
     Eigenvalues ---    0.30034   0.30445   0.30964   0.31479   0.31608
     Eigenvalues ---    0.31764   0.33604   0.33658   0.33659   0.33668
     Eigenvalues ---    0.33672   0.33816   0.33838   0.33863   0.33897
     Eigenvalues ---    0.33914   0.33970   0.33982   0.33998   0.34032
     Eigenvalues ---    0.34049   0.34067   0.34089   0.34100   0.34123
     Eigenvalues ---    0.34167   0.34170   0.34179   0.34190   0.34211
     Eigenvalues ---    0.34233   0.34236   0.34250   0.34307   0.34651
     Eigenvalues ---    0.34750   0.35417   0.36073   0.36299   0.36327
     Eigenvalues ---    0.36361   0.36390   0.36480   0.36699   0.39238
     Eigenvalues ---    0.39470   0.40257   0.42365   0.42510   0.42785
     Eigenvalues ---    0.45155   0.45188   0.45386   0.45528   0.45587
     Eigenvalues ---    0.45594   0.45668   0.45778   0.47961   0.48559
     Eigenvalues ---    0.49179   0.49463   0.51289   0.53383   0.54879
     Eigenvalues ---    0.54921   0.55046   0.55570   0.72305   0.78997
     Eigenvalues ---    0.793421000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   9.41D-05 Eigenvector:
                         D180       D44       D39       R68       D38
   1                    0.58374  -0.54638  -0.50817  -0.15380   0.06397
                          D36       D40       D37      D157      D203
   1                    0.06241   0.06218   0.05959  -0.04461   0.04375
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    47   46   45   44   43
 RFO step:  Lambda=-3.52660183D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.36502    0.01021   -0.75776    0.34853    0.03400
 Iteration  1 RMS(Cart)=  0.00122647 RMS(Int)=  0.00000350
 Iteration  2 RMS(Cart)=  0.00000734 RMS(Int)=  0.00000224
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000224
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599  -0.00001   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250  -0.00001   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00001   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00000   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00000   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00000   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00000   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547  -0.00001   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00000   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00000   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00000   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00000   0.00000   0.00000   0.00000  -0.89220
    R1        2.93377  -0.00001   0.00000  -0.00001   0.00000   2.93377
    R2        2.07187   0.00000   0.00000   0.00000   0.00000   2.07187
    R3        2.07047   0.00000   0.00000   0.00000   0.00000   2.07047
    R4        2.07542   0.00000   0.00000   0.00000   0.00000   2.07542
    R5        2.84121   0.00000  -0.00001   0.00000   0.00000   2.84121
    R6        2.06971   0.00000   0.00000   0.00000   0.00000   2.06971
    R7        2.07883   0.00000   0.00000   0.00000   0.00000   2.07883
    R8        2.62227  -0.00001  -0.00001   0.00000  -0.00001   2.62225
    R9        2.65292   0.00000   0.00001   0.00000   0.00002   2.65293
   R10        2.65445   0.00000   0.00000   0.00000   0.00000   2.65445
   R11        2.03790   0.00000   0.00000   0.00000   0.00000   2.03789
   R12        2.59878   0.00000  -0.00003  -0.00001  -0.00004   2.59874
   R13        1.91229   0.00000   0.00000   0.00000   0.00000   1.91229
   R14        2.53337   0.00000   0.00002   0.00000   0.00002   2.53340
   R15        2.03599   0.00000  -0.00001   0.00000  -0.00001   2.03598
   R16        4.14901   0.00000  -0.00072  -0.00023  -0.00095   4.14806
   R17        2.91800   0.00000   0.00001   0.00000   0.00001   2.91801
   R18        2.07398   0.00000   0.00000   0.00000   0.00000   2.07398
   R19        2.07706   0.00000   0.00000   0.00000   0.00000   2.07706
   R20        2.07473   0.00000   0.00000   0.00000   0.00000   2.07473
   R21        2.93150   0.00000  -0.00001   0.00000  -0.00001   2.93149
   R22        2.07609   0.00000   0.00000   0.00000   0.00000   2.07609
   R23        2.07335   0.00000  -0.00001   0.00000   0.00000   2.07335
   R24        2.87123   0.00000   0.00001   0.00000   0.00001   2.87124
   R25        2.06921   0.00000   0.00000   0.00000   0.00000   2.06921
   R26        2.07526   0.00000   0.00001   0.00000   0.00001   2.07527
   R27        2.38012   0.00000  -0.00001   0.00000  -0.00001   2.38012
   R28        2.56762   0.00001   0.00001   0.00000   0.00001   2.56763
   R29        2.11306   0.00000  -0.00004   0.00002  -0.00002   2.11303
   R30        2.91821   0.00000   0.00000  -0.00001   0.00000   2.91820
   R31        2.07288   0.00000   0.00000   0.00000   0.00000   2.07288
   R32        2.07034   0.00000   0.00000   0.00000   0.00000   2.07035
   R33        2.07321   0.00000   0.00000   0.00000   0.00000   2.07320
   R34        2.84649   0.00000   0.00000   0.00000  -0.00001   2.84648
   R35        2.07921   0.00000   0.00000   0.00000   0.00000   2.07921
   R36        2.07943   0.00000  -0.00001   0.00000  -0.00001   2.07942
   R37        2.62004   0.00000   0.00000   0.00000  -0.00001   2.62003
   R38        2.65506   0.00000   0.00001  -0.00001   0.00000   2.65506
   R39        2.65240   0.00000   0.00002   0.00000   0.00001   2.65241
   R40        2.03612   0.00000   0.00001   0.00000   0.00001   2.03612
   R41        2.59677   0.00000  -0.00001   0.00001   0.00000   2.59677
   R42        1.91309   0.00000   0.00000   0.00000   0.00000   1.91309
   R43        2.53219  -0.00001   0.00001   0.00000   0.00001   2.53220
   R44        2.04195   0.00000   0.00002   0.00000   0.00002   2.04196
   R45        3.91377   0.00003   0.00058   0.00008   0.00066   3.91443
   R46        2.91835   0.00000   0.00001   0.00001   0.00001   2.91836
   R47        2.07241   0.00000   0.00000   0.00000   0.00000   2.07241
   R48        2.07279   0.00000   0.00000   0.00000   0.00000   2.07279
   R49        2.07016   0.00000   0.00000   0.00000   0.00000   2.07016
   R50        2.84187   0.00000   0.00000   0.00001   0.00001   2.84188
   R51        2.07918   0.00000   0.00001   0.00000   0.00000   2.07919
   R52        2.07905   0.00000  -0.00001   0.00000  -0.00001   2.07905
   R53        2.61552   0.00000  -0.00001   0.00000  -0.00001   2.61551
   R54        2.65639   0.00000   0.00001  -0.00001   0.00001   2.65640
   R55        2.64467   0.00001  -0.00001   0.00001   0.00000   2.64467
   R56        2.03256   0.00000   0.00000   0.00000   0.00000   2.03256
   R57        2.59878   0.00000   0.00000   0.00000   0.00000   2.59879
   R58        1.91312   0.00000   0.00000   0.00000   0.00000   1.91312
   R59        2.52691  -0.00001   0.00001  -0.00001   0.00000   2.52690
   R60        2.03544   0.00000   0.00000   0.00000   0.00001   2.03544
   R61        3.79172  -0.00001  -0.00005  -0.00011  -0.00015   3.79157
   R62        1.85468  -0.00001  -0.00001  -0.00001  -0.00002   1.85466
   R63        2.50341   0.00000  -0.00001  -0.00004  -0.00005   2.50336
   R64        3.61875   0.00000  -0.00007   0.00003  -0.00005   3.61871
   R65        2.38164  -0.00004   0.00003  -0.00004  -0.00001   2.38164
   R66        2.60111   0.00002  -0.00004   0.00001  -0.00002   2.60109
   R67        2.87290   0.00001  -0.00003   0.00003   0.00000   2.87290
   R68        6.63793   0.00000   0.00450   0.00061   0.00511   6.64304
   R69        2.75966  -0.00002   0.00004  -0.00005  -0.00001   2.75964
   R70        1.91374   0.00000   0.00000   0.00000   0.00000   1.91375
   R71        2.89961  -0.00001  -0.00008   0.00004  -0.00004   2.89958
   R72        2.07088   0.00002   0.00000   0.00002   0.00002   2.07091
   R73        2.07314   0.00000   0.00001   0.00000   0.00001   2.07314
   R74        2.41547  -0.00004  -0.00001  -0.00005  -0.00006   2.41541
   R75        2.55325   0.00001   0.00002   0.00002   0.00003   2.55328
   R76        4.22375   0.00001   0.00018   0.00060   0.00077   4.22453
   R77        1.91783   0.00000   0.00000   0.00000   0.00000   1.91783
   R78        2.78533   0.00001   0.00000   0.00001   0.00000   2.78534
   R79        2.07024   0.00000   0.00000   0.00000   0.00000   2.07025
   R80        2.06271   0.00000   0.00000   0.00000   0.00000   2.06271
   R81        2.07070   0.00000   0.00000  -0.00001  -0.00001   2.07069
   R82        2.07146   0.00000   0.00000   0.00000   0.00000   2.07146
   R83        2.06924   0.00000  -0.00001   0.00001   0.00000   2.06924
   R84        2.06971   0.00000   0.00000   0.00000   0.00000   2.06971
    A1        1.92440   0.00000  -0.00001   0.00001   0.00000   1.92440
    A2        1.93219   0.00000   0.00001   0.00000   0.00000   1.93219
    A3        1.94962   0.00000  -0.00001   0.00001   0.00000   1.94962
    A4        1.88889   0.00000   0.00000  -0.00001  -0.00001   1.88888
    A5        1.87945   0.00000   0.00002  -0.00001   0.00000   1.87945
    A6        1.88730   0.00000  -0.00001   0.00000   0.00000   1.88729
    A7        1.97934   0.00000   0.00000  -0.00003  -0.00002   1.97931
    A8        1.90611   0.00000   0.00001   0.00000   0.00001   1.90613
    A9        1.90966   0.00000  -0.00001   0.00001   0.00000   1.90966
   A10        1.88484   0.00000   0.00002   0.00000   0.00003   1.88486
   A11        1.92198   0.00000  -0.00002   0.00002  -0.00001   1.92197
   A12        1.85778   0.00000  -0.00001  -0.00001  -0.00001   1.85777
   A13        2.30627   0.00000   0.00004   0.00000   0.00004   2.30631
   A14        2.14573   0.00000  -0.00004   0.00000  -0.00004   2.14569
   A15        1.83071   0.00000   0.00000   0.00000   0.00000   1.83071
   A16        1.91813   0.00000  -0.00001  -0.00001  -0.00002   1.91811
   A17        2.24045   0.00000   0.00003   0.00000   0.00003   2.24048
   A18        2.12459   0.00000  -0.00002   0.00001  -0.00002   2.12457
   A19        1.89537   0.00000   0.00002   0.00000   0.00002   1.89539
   A20        2.19121   0.00000  -0.00001   0.00000  -0.00002   2.19120
   A21        2.19659   0.00000  -0.00001   0.00000  -0.00001   2.19658
   A22        1.92256   0.00000  -0.00002  -0.00001  -0.00003   1.92253
   A23        2.16190   0.00000   0.00002   0.00001   0.00003   2.16192
   A24        2.19872   0.00000   0.00000   0.00000   0.00001   2.19873
   A25        1.85800   0.00000   0.00002   0.00001   0.00003   1.85803
   A26        2.21556   0.00001   0.00003   0.00007   0.00009   2.21565
   A27        2.20571  -0.00001  -0.00008  -0.00010  -0.00017   2.20554
   A28        1.93928   0.00000  -0.00001   0.00000   0.00000   1.93928
   A29        1.93532   0.00000   0.00000   0.00001   0.00001   1.93532
   A30        1.93067   0.00000   0.00000   0.00000  -0.00001   1.93066
   A31        1.89106   0.00000   0.00002   0.00000   0.00002   1.89107
   A32        1.88216   0.00000   0.00000   0.00000   0.00000   1.88216
   A33        1.88340   0.00000   0.00000  -0.00001  -0.00001   1.88339
   A34        1.97284   0.00001   0.00000   0.00001   0.00001   1.97285
   A35        1.91444   0.00000   0.00000   0.00000   0.00000   1.91444
   A36        1.91230   0.00000  -0.00001   0.00000  -0.00002   1.91228
   A37        1.89347   0.00000   0.00002   0.00000   0.00001   1.89348
   A38        1.89519   0.00000  -0.00002  -0.00001  -0.00002   1.89517
   A39        1.87283   0.00000   0.00001   0.00000   0.00002   1.87285
   A40        1.93169   0.00000  -0.00001   0.00000  -0.00001   1.93168
   A41        1.93757   0.00000   0.00003   0.00000   0.00003   1.93760
   A42        1.90450   0.00000   0.00001   0.00000   0.00001   1.90451
   A43        1.90588   0.00000  -0.00002   0.00000  -0.00002   1.90586
   A44        1.89119   0.00000   0.00001   0.00001   0.00002   1.89121
   A45        1.89200   0.00000  -0.00003   0.00000  -0.00003   1.89197
   A46        2.14476   0.00000   0.00000   0.00000  -0.00001   2.14475
   A47        2.00888   0.00000  -0.00001   0.00001   0.00000   2.00888
   A48        2.12859   0.00000   0.00001  -0.00001   0.00001   2.12859
   A49        1.91284  -0.00001   0.00000  -0.00002  -0.00002   1.91282
   A50        1.93996   0.00000  -0.00001   0.00000   0.00000   1.93996
   A51        1.92275   0.00000   0.00001   0.00000   0.00001   1.92276
   A52        1.94183   0.00000   0.00001   0.00000   0.00000   1.94183
   A53        1.87902   0.00000  -0.00002   0.00000  -0.00002   1.87900
   A54        1.89210   0.00000   0.00000   0.00000  -0.00001   1.89209
   A55        1.88617   0.00000   0.00001   0.00000   0.00001   1.88618
   A56        1.97427   0.00000   0.00000  -0.00002  -0.00002   1.97426
   A57        1.90363   0.00000  -0.00002   0.00001  -0.00001   1.90362
   A58        1.90607   0.00000   0.00001   0.00002   0.00003   1.90610
   A59        1.91041   0.00000   0.00000   0.00000  -0.00001   1.91041
   A60        1.90923   0.00000   0.00000   0.00000   0.00000   1.90923
   A61        1.85652   0.00000   0.00001   0.00000   0.00001   1.85653
   A62        2.31162   0.00001   0.00003  -0.00001   0.00002   2.31164
   A63        2.14433  -0.00001  -0.00003   0.00001  -0.00003   2.14430
   A64        1.82715   0.00000   0.00000   0.00001   0.00001   1.82716
   A65        1.91147   0.00000   0.00000   0.00001   0.00001   1.91148
   A66        2.24960   0.00000  -0.00001  -0.00001  -0.00001   2.24958
   A67        2.12179   0.00000   0.00001   0.00000   0.00001   2.12180
   A68        1.90728   0.00000   0.00001  -0.00001   0.00000   1.90728
   A69        2.19001   0.00000  -0.00001   0.00000  -0.00001   2.19000
   A70        2.18580   0.00000   0.00000   0.00001   0.00001   2.18581
   A71        1.90531   0.00000  -0.00001   0.00001   0.00001   1.90532
   A72        2.19939   0.00000  -0.00001  -0.00002  -0.00002   2.19936
   A73        2.17840   0.00000   0.00001   0.00001   0.00002   2.17842
   A74        1.87356   0.00000   0.00000  -0.00001  -0.00001   1.87355
   A75        2.20312   0.00000  -0.00007   0.00002  -0.00006   2.20307
   A76        2.20647   0.00000   0.00007  -0.00001   0.00006   2.20653
   A77        1.94016   0.00000   0.00000   0.00000   0.00000   1.94017
   A78        1.94147   0.00000  -0.00001   0.00000  -0.00002   1.94145
   A79        1.92394   0.00000   0.00000   0.00000   0.00000   1.92394
   A80        1.89279   0.00000   0.00000   0.00001   0.00001   1.89280
   A81        1.88010   0.00000   0.00002   0.00000   0.00002   1.88012
   A82        1.88331   0.00000  -0.00001   0.00000  -0.00001   1.88330
   A83        1.94979   0.00001  -0.00003   0.00001  -0.00002   1.94977
   A84        1.90964   0.00000  -0.00004   0.00001  -0.00002   1.90961
   A85        1.90762   0.00000   0.00005  -0.00002   0.00002   1.90765
   A86        1.91844   0.00000  -0.00001   0.00001   0.00000   1.91844
   A87        1.91839   0.00000   0.00002   0.00000   0.00002   1.91840
   A88        1.85764   0.00000   0.00001   0.00000   0.00001   1.85765
   A89        2.28358   0.00000  -0.00002  -0.00002  -0.00004   2.28354
   A90        2.17072   0.00000   0.00001   0.00002   0.00003   2.17075
   A91        1.82888   0.00000   0.00001   0.00000   0.00001   1.82889
   A92        1.91360   0.00000  -0.00001   0.00000  -0.00001   1.91359
   A93        2.24770   0.00000   0.00003  -0.00001   0.00002   2.24772
   A94        2.12176   0.00000  -0.00002   0.00001   0.00000   2.12176
   A95        1.90042   0.00000   0.00000   0.00000   0.00000   1.90042
   A96        2.19298   0.00000  -0.00001   0.00001   0.00000   2.19298
   A97        2.18979   0.00000   0.00000  -0.00001   0.00000   2.18979
   A98        1.90920   0.00000  -0.00002   0.00000  -0.00002   1.90918
   A99        2.19813  -0.00001   0.00001  -0.00002  -0.00001   2.19812
   A100       2.17585   0.00000   0.00001   0.00002   0.00002   2.17588
   A101       1.87267   0.00000   0.00002   0.00000   0.00002   1.87269
   A102       2.19565  -0.00001   0.00006  -0.00006  -0.00001   2.19564
   A103       2.21332   0.00001  -0.00006   0.00009   0.00003   2.21335
   A104       1.77418   0.00001   0.00029  -0.00003   0.00026   1.77444
   A105       1.99957  -0.00001  -0.00031   0.00003  -0.00027   1.99930
   A106       2.29360   0.00000   0.00026   0.00016   0.00042   2.29402
   A107       2.12916   0.00000   0.00003  -0.00003   0.00000   2.12916
   A108       2.12721   0.00000  -0.00004   0.00001  -0.00004   2.12718
   A109       2.02668   0.00001   0.00001   0.00002   0.00003   2.02672
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   A111       2.14084   0.00000   0.00003  -0.00002   0.00001   2.14085
   A112       2.07212  -0.00001   0.00002  -0.00003  -0.00001   2.07211
   A113       2.07012   0.00000  -0.00004   0.00005   0.00001   2.07013
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   A115       1.88849   0.00001  -0.00007   0.00006  -0.00001   1.88848
   A116       1.91590   0.00000   0.00001   0.00001   0.00003   1.91592
   A117       1.83759  -0.00001   0.00002   0.00002   0.00005   1.83763
   A118       1.93832   0.00000   0.00008  -0.00003   0.00004   1.93836
   A119       1.89678  -0.00001  -0.00008  -0.00004  -0.00012   1.89666
   A120       2.11166   0.00000  -0.00004   0.00005   0.00000   2.11166
   A121       2.02815  -0.00001   0.00002  -0.00005  -0.00003   2.02812
   A122       2.14263   0.00000   0.00003   0.00000   0.00003   2.14265
   A123       2.04487   0.00000  -0.00002  -0.00003  -0.00004   2.04483
   A124       2.06307   0.00000  -0.00003   0.00001  -0.00001   2.06305
   A125       2.16373   0.00000  -0.00001   0.00001   0.00000   2.16373
   A126       2.04321   0.00000   0.00002  -0.00001   0.00001   2.04322
   A127       1.92155   0.00000   0.00006   0.00002   0.00008   1.92163
   A128       1.89176   0.00000  -0.00001  -0.00002  -0.00003   1.89173
   A129       1.91135  -0.00001  -0.00003   0.00000  -0.00002   1.91133
   A130       1.91075   0.00000  -0.00002  -0.00002  -0.00004   1.91070
   A131       1.92104   0.00001   0.00001   0.00002   0.00003   1.92108
   A132       1.90708   0.00000  -0.00002   0.00000  -0.00002   1.90705
   A133       1.90301   0.00000  -0.00003   0.00001  -0.00002   1.90300
   A134       1.90500   0.00000   0.00001  -0.00001   0.00000   1.90500
   A135       1.97846   0.00000   0.00003   0.00000   0.00002   1.97848
   A136       1.87333   0.00000   0.00000  -0.00001  -0.00001   1.87332
   A137       1.89651   0.00000  -0.00003   0.00002  -0.00001   1.89649
   A138       1.90468   0.00000   0.00002  -0.00001   0.00001   1.90470
   A139       1.89888  -0.00001   0.00033   0.00021   0.00053   1.89941
   A140       1.60941   0.00000   0.00005   0.00005   0.00009   1.60950
   A141       1.70634   0.00000  -0.00010  -0.00015  -0.00024   1.70610
   A142       3.07136   0.00002   0.00042   0.00008   0.00052   3.07187
   A143       1.78400   0.00002   0.00081   0.00016   0.00098   1.78498
   A144       1.61890   0.00000  -0.00011   0.00006  -0.00006   1.61884
   A145       1.58098   0.00001   0.00000   0.00000   0.00000   1.58098
   A146       1.30456  -0.00001  -0.00064  -0.00009  -0.00073   1.30384
   A147       1.49480   0.00001   0.00033   0.00033   0.00065   1.49544
   A148       1.50640   0.00000   0.00007  -0.00007   0.00001   1.50641
   A149       1.46552   0.00000  -0.00025  -0.00025  -0.00048   1.46504
   A150       1.48036  -0.00002  -0.00012   0.00000  -0.00012   1.48024
   A151       1.29627   0.00000  -0.00051  -0.00029  -0.00079   1.29548
   A152       3.09424   0.00000  -0.00018   0.00004  -0.00014   3.09411
   A153       3.68288   0.00001   0.00114   0.00037   0.00150   3.68439
   A154       3.31575   0.00000  -0.00005  -0.00010  -0.00014   3.31560
   A155       3.33144   0.00001  -0.00005  -0.00002  -0.00007   3.33137
   A156       3.13513  -0.00001  -0.00003  -0.00004  -0.00006   3.13507
   A157       3.26293   0.00001  -0.00006   0.00007   0.00000   3.26293
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    D2        1.02364   0.00000   0.00001   0.00000   0.00000   1.02364
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    D6       -3.09318   0.00000   0.00001   0.00000   0.00001  -3.09317
    D7       -1.06754   0.00000   0.00006  -0.00002   0.00004  -1.06750
    D8        3.11278   0.00000   0.00002  -0.00001   0.00001   3.11279
    D9        1.08566   0.00000   0.00002  -0.00001   0.00001   1.08568
   D10       -1.88193   0.00000   0.00030  -0.00004   0.00026  -1.88167
   D11        1.22135   0.00000   0.00029  -0.00016   0.00014   1.22148
   D12        0.23293   0.00000   0.00033  -0.00005   0.00028   0.23321
   D13       -2.94698   0.00000   0.00033  -0.00017   0.00016  -2.94682
   D14        2.25482   0.00000   0.00033  -0.00005   0.00028   2.25510
   D15       -0.92508   0.00000   0.00032  -0.00016   0.00015  -0.92493
   D16        3.10559   0.00000  -0.00003  -0.00001  -0.00004   3.10555
   D17       -0.04355   0.00000  -0.00010  -0.00007  -0.00017  -0.04372
   D18       -0.00273   0.00001  -0.00002   0.00009   0.00007  -0.00267
   D19        3.13131   0.00000  -0.00010   0.00003  -0.00006   3.13125
   D20       -3.11230  -0.00001   0.00000  -0.00006  -0.00006  -3.11236
   D21        0.03531   0.00000   0.00006   0.00005   0.00011   0.03542
   D22       -0.00010  -0.00001   0.00000  -0.00015  -0.00015  -0.00025
   D23       -3.13567   0.00000   0.00005  -0.00004   0.00001  -3.13566
   D24        0.00460   0.00000   0.00004   0.00001   0.00004   0.00464
   D25       -3.04634   0.00000   0.00040   0.00023   0.00063  -3.04571
   D26       -3.13004   0.00000   0.00011   0.00006   0.00016  -3.12987
   D27        0.10221   0.00000   0.00047   0.00028   0.00075   0.10296
   D28        0.00304   0.00001   0.00003   0.00016   0.00019   0.00323
   D29       -3.13482   0.00001   0.00000   0.00010   0.00010  -3.13472
   D30        3.13859   0.00000  -0.00003   0.00005   0.00002   3.13861
   D31        0.00073   0.00000  -0.00006  -0.00001  -0.00007   0.00066
   D32       -0.00463  -0.00001  -0.00004  -0.00010  -0.00014  -0.00477
   D33        3.04698   0.00000  -0.00040  -0.00031  -0.00071   3.04627
   D34        3.13313   0.00000  -0.00001  -0.00004  -0.00005   3.13308
   D35       -0.09845   0.00000  -0.00036  -0.00025  -0.00061  -0.09906
   D36        1.67518   0.00000  -0.00054  -0.00044  -0.00097   1.67420
   D37       -2.97319   0.00001  -0.00062  -0.00035  -0.00097  -2.97416
   D38        0.04706   0.00000  -0.00055  -0.00042  -0.00097   0.04609
   D39       -1.96531   0.00000   0.00167   0.00524   0.00692  -1.95839
   D40       -1.45995   0.00001  -0.00051  -0.00040  -0.00092  -1.46087
   D41       -1.35838   0.00000  -0.00011  -0.00018  -0.00029  -1.35866
   D42        0.27644   0.00000  -0.00019  -0.00009  -0.00028   0.27616
   D43       -2.98649  -0.00001  -0.00013  -0.00016  -0.00028  -2.98677
   D44        1.28433   0.00000   0.00210   0.00550   0.00760   1.29193
   D45        1.78968   0.00001  -0.00008  -0.00015  -0.00023   1.78945
   D46        1.09503   0.00000  -0.00005  -0.00012  -0.00017   1.09486
   D47       -3.07269   0.00000  -0.00003  -0.00012  -0.00015  -3.07284
   D48       -1.02110   0.00000  -0.00002  -0.00011  -0.00014  -1.02124
   D49       -1.00925   0.00000  -0.00007  -0.00012  -0.00019  -1.00944
   D50        1.10621   0.00000  -0.00005  -0.00012  -0.00017   1.10604
   D51       -3.12538   0.00000  -0.00004  -0.00012  -0.00016  -3.12554
   D52       -3.09819   0.00000  -0.00006  -0.00011  -0.00018  -3.09836
   D53       -0.98273   0.00000  -0.00004  -0.00011  -0.00016  -0.98288
   D54        1.06887   0.00000  -0.00003  -0.00011  -0.00014   1.06872
   D55       -1.05126   0.00000   0.00005  -0.00004   0.00001  -1.05124
   D56        1.06817   0.00000   0.00005  -0.00004   0.00000   1.06817
   D57       -3.13084   0.00000   0.00004  -0.00005  -0.00001  -3.13085
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   D59       -1.05912   0.00000   0.00004  -0.00005  -0.00001  -1.05913
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   D61        1.07452   0.00000   0.00002  -0.00004  -0.00002   1.07450
   D62       -3.08924   0.00000   0.00002  -0.00005  -0.00003  -3.08927
   D63       -1.00507   0.00000   0.00001  -0.00005  -0.00004  -1.00511
   D64       -0.99225   0.00000   0.00059   0.00002   0.00061  -0.99164
   D65        2.10321   0.00000   0.00058   0.00003   0.00061   2.10383
   D66       -3.13027   0.00000   0.00057   0.00002   0.00059  -3.12968
   D67       -0.03481   0.00000   0.00056   0.00003   0.00060  -0.03421
   D68        1.09535   0.00000   0.00061   0.00002   0.00063   1.09598
   D69       -2.09237   0.00000   0.00060   0.00004   0.00063  -2.09174
   D70       -2.99072   0.00001   0.00034   0.00015   0.00049  -2.99023
   D71        0.10521   0.00001   0.00033   0.00016   0.00049   0.10571
   D72       -0.02890   0.00000  -0.00017  -0.00032  -0.00049  -0.02939
   D73        2.31132   0.00000  -0.00004  -0.00009  -0.00013   2.31119
   D74       -1.05908   0.00000  -0.00012   0.00004  -0.00008  -1.05916
   D75        1.07128   0.00000  -0.00013   0.00003  -0.00011   1.07117
   D76        3.09350   0.00000  -0.00012   0.00004  -0.00009   3.09341
   D77       -3.14037   0.00000  -0.00010   0.00003  -0.00006  -3.14043
   D78       -1.01001   0.00000  -0.00011   0.00002  -0.00009  -1.01010
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   D80        1.05139   0.00000  -0.00012   0.00003  -0.00009   1.05130
   D81       -3.10143   0.00000  -0.00013   0.00002  -0.00011  -3.10155
   D82       -1.07921   0.00000  -0.00012   0.00003  -0.00009  -1.07931
   D83        0.24391   0.00000   0.00067   0.00045   0.00112   0.24503
   D84       -2.91395   0.00000   0.00056   0.00042   0.00097  -2.91297
   D85       -1.88265   0.00000   0.00069   0.00046   0.00115  -1.88150
   D86        1.24268   0.00000   0.00058   0.00042   0.00100   1.24368
   D87        2.37275   0.00000   0.00068   0.00046   0.00114   2.37389
   D88       -0.78511   0.00000   0.00057   0.00042   0.00100  -0.78411
   D89        3.13066   0.00000  -0.00010   0.00001  -0.00009   3.13057
   D90        0.01654   0.00000  -0.00017   0.00002  -0.00015   0.01639
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   D96        3.12516   0.00000  -0.00002   0.00002  -0.00001   3.12516
   D97       -0.00339   0.00000  -0.00001   0.00007   0.00005  -0.00334
   D98       -3.13650   0.00000   0.00063   0.00009   0.00072  -3.13578
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   D116       0.04545  -0.00001   0.00036  -0.00050  -0.00013   0.04532
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   D118       3.09363   0.00000   0.00010   0.00001   0.00012   3.09374
   D119       1.06583   0.00000   0.00009   0.00002   0.00011   1.06594
   D120       1.05011   0.00000   0.00004   0.00004   0.00009   1.05020
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   D122      -3.10611   0.00000   0.00008   0.00003   0.00011  -3.10600
   D123       3.13851   0.00000   0.00002   0.00004   0.00006   3.13856
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   D125      -1.01771   0.00000   0.00005   0.00003   0.00008  -1.01763
   D126       0.11164   0.00000  -0.00082  -0.00010  -0.00092   0.11072
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   D132      -3.14091   0.00000   0.00012   0.00006   0.00018  -3.14073
   D133       0.01748   0.00000   0.00025   0.00000   0.00025   0.01773
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   D136       3.14035   0.00000  -0.00012   0.00006  -0.00005   3.14030
   D137       0.00051   0.00000  -0.00007  -0.00004  -0.00011   0.00040
   D138      -0.00379   0.00000  -0.00001   0.00001   0.00001  -0.00378
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   D141       3.08319   0.00001   0.00042   0.00028   0.00070   3.08389
   D142       3.12433  -0.00001  -0.00011  -0.00015  -0.00026   3.12407
   D143      -0.07377   0.00001   0.00030   0.00033   0.00064  -0.07314
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   D147       0.00356   0.00000  -0.00016   0.00001  -0.00015   0.00342
   D148      -0.00056   0.00001  -0.00001   0.00021   0.00020  -0.00036
   D149      -3.08490  -0.00001  -0.00044  -0.00027  -0.00071  -3.08561
   D150       3.13854   0.00000   0.00011   0.00015   0.00027   3.13881
   D151       0.05420  -0.00001  -0.00032  -0.00032  -0.00064   0.05356
   D152      -1.41022   0.00000  -0.00011  -0.00037  -0.00047  -1.41069
   D153       0.49127  -0.00001   0.00021  -0.00015   0.00006   0.49133
   D154       1.79093  -0.00002  -0.00039  -0.00023  -0.00062   1.79031
   D155       3.09090  -0.00002  -0.00092  -0.00052  -0.00145   3.08945
   D156       1.66396   0.00002   0.00039   0.00020   0.00060   1.66456
   D157      -2.71773   0.00000   0.00072   0.00041   0.00113  -2.71660
   D158      -1.41807   0.00000   0.00011   0.00034   0.00045  -1.41763
   D159      -0.11810   0.00000  -0.00042   0.00004  -0.00038  -0.11848
   D160       1.89611   0.00000   0.00028   0.00038   0.00065   1.89676
   D161      -0.00741   0.00000  -0.00005   0.00018   0.00013  -0.00728
   D162      -1.30933   0.00001   0.00060   0.00028   0.00088  -1.30845
   D163      -2.61282   0.00001   0.00109   0.00055   0.00164  -2.61118
   D164      -0.44918  -0.00001  -0.00017   0.00013  -0.00004  -0.44922
   D165      -2.35270   0.00000  -0.00050  -0.00007  -0.00056  -2.35326
   D166       2.62857   0.00001   0.00015   0.00003   0.00019   2.62876
   D167       1.32508   0.00001   0.00064   0.00030   0.00094   1.32603
   D168       0.89912   0.00000  -0.00010   0.00030   0.00019   0.89932
   D169      -2.26046  -0.00001  -0.00015   0.00029   0.00014  -2.26031
   D170       0.03335  -0.00001  -0.00020  -0.00026  -0.00046   0.03289
   D171      -3.12361   0.00000   0.00045  -0.00017   0.00027  -3.12333
   D172      -3.09123   0.00000  -0.00015  -0.00025  -0.00041  -3.09164
   D173       0.03499   0.00000   0.00049  -0.00016   0.00033   0.03532
   D174      -1.12532   0.00000   0.00020   0.00033   0.00053  -1.12479
   D175       0.91608   0.00000   0.00019   0.00033   0.00051   0.91659
   D176       3.04291   0.00000   0.00025   0.00030   0.00055   3.04346
   D177       1.99928   0.00000   0.00016   0.00033   0.00048   1.99976
   D178      -2.24250   0.00000   0.00015   0.00032   0.00046  -2.24204
   D179      -0.11567   0.00000   0.00020   0.00030   0.00050  -0.11517
   D180       0.27003   0.00000  -0.00214  -0.00582  -0.00797   0.26206
   D181       2.92293   0.00000  -0.00003  -0.00026  -0.00028   2.92265
   D182       1.28132   0.00000   0.00012  -0.00023  -0.00011   1.28122
   D183      -1.75001   0.00001   0.00012  -0.00018  -0.00006  -1.75008
   D184      -0.24386   0.00000   0.00011  -0.00009   0.00002  -0.24384
   D185      -1.77064   0.00000  -0.00053   0.00029  -0.00024  -1.77088
   D186       0.26315   0.00000  -0.00053   0.00034  -0.00019   0.26296
   D187       2.33056   0.00000  -0.00066   0.00034  -0.00032   2.33024
   D188       1.38631   0.00000  -0.00117   0.00020  -0.00098   1.38533
   D189      -2.86309   0.00000  -0.00117   0.00025  -0.00092  -2.86401
   D190      -0.79568   0.00000  -0.00130   0.00024  -0.00106  -0.79674
   D191       0.77994   0.00000   0.00025  -0.00021   0.00004   0.77998
   D192      -2.40211   0.00000   0.00034  -0.00045  -0.00011  -2.40221
   D193      -1.28343  -0.00001   0.00030  -0.00028   0.00002  -1.28341
   D194       1.81770  -0.00001   0.00039  -0.00052  -0.00013   1.81758
   D195       2.94987   0.00001   0.00035  -0.00024   0.00011   2.94998
   D196      -0.23218   0.00001   0.00044  -0.00047  -0.00003  -0.23222
   D197       1.27346  -0.00001   0.00062   0.00040   0.00102   1.27448
   D198      -1.82496   0.00000   0.00052   0.00065   0.00117  -1.82379
   D199      -0.00461   0.00001   0.00001   0.00011   0.00012  -0.00449
   D200      -2.96706   0.00000   0.00012   0.00002   0.00014  -2.96692
   D201       3.09573   0.00000   0.00010  -0.00013  -0.00003   3.09571
   D202       0.13329   0.00000   0.00021  -0.00022   0.00000   0.13328
   D203       1.94761  -0.00001  -0.00064  -0.00055  -0.00118   1.94644
   D204      -2.73916  -0.00001  -0.00062  -0.00052  -0.00114  -2.74029
   D205       0.25734   0.00000  -0.00046  -0.00039  -0.00084   0.25650
   D206      -1.22928   0.00000  -0.00027  -0.00015  -0.00043  -1.22971
   D207      -2.28612   0.00001   0.00075   0.00056   0.00131  -2.28481
   D208      -0.19656   0.00001   0.00076   0.00053   0.00129  -0.19527
   D209       1.88258   0.00000   0.00071   0.00053   0.00124   1.88381
   D210       1.03274   0.00000   0.00087   0.00047   0.00134   1.03408
   D211       3.12230   0.00000   0.00088   0.00044   0.00132   3.12362
   D212      -1.08174   0.00000   0.00083   0.00044   0.00126  -1.08048
         Item               Value     Threshold  Converged?
 Maximum Force            0.000044     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.006684     0.001800     NO 
 RMS     Displacement     0.001233     0.001200     NO 
 Predicted change in Energy=-1.275471D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.595663    3.272253   -2.265669
      2          6           0        4.065160    1.948585   -2.879402
      3          6           0        2.667084    1.606785   -2.444567
      4          6           0        2.169955    0.635796   -1.586907
      5          7           0        1.539221    2.330863   -2.862292
      6          6           0        0.425195    1.791906   -2.262597
      7          7           0        0.775239    0.762573   -1.478253
      8          6           0        5.404519    0.791691    0.713420
      9          6           0        5.903507   -0.360411    1.612337
     10          6           0        5.290536   -1.734404    1.234348
     11          6           0        3.776989   -1.700325    1.363122
     12          8           0        3.188469   -1.393393    2.433537
     13          8           0        3.094984   -1.971733    0.219724
     14          6           0        0.094564    4.813181    3.065898
     15          6           0       -0.542096    3.678811    3.898104
     16          6           0       -0.797869    2.429341    3.096654
     17          6           0       -0.357689    2.010540    1.850412
     18          7           0       -1.602952    1.376322    3.562499
     19          6           0       -1.634113    0.377517    2.619257
     20          7           0       -0.885779    0.740937    1.568791
     21          6           0       -4.384027    4.139101   -0.945177
     22          6           0       -4.803096    2.935512   -1.817363
     23          6           0       -3.852652    1.780109   -1.664767
     24          6           0       -2.778620    1.598371   -0.810908
     25          7           0       -3.909527    0.599750   -2.426032
     26          6           0       -2.894145   -0.237142   -2.026235
     27          7           0       -2.195877    0.348165   -1.047519
     28          1           0        5.621027    3.463285   -2.603605
     29          1           0        4.600116    3.217464   -1.171403
     30          1           0        3.980863    4.132594   -2.562343
     31          1           0        4.722809    1.124627   -2.582510
     32          1           0        4.116329    2.007945   -3.976677
     33          1           0        2.712513   -0.131966   -1.058575
     34          1           0        1.547149    3.114470   -3.502544
     35          1           0       -0.576337    2.157534   -2.417624
     36          1           0        4.321220    0.933597    0.817554
     37          1           0        5.626861    0.588431   -0.343626
     38          1           0        5.895104    1.735234    0.986259
     39          1           0        6.997364   -0.436216    1.543817
     40          1           0        5.656310   -0.143272    2.659009
     41          1           0        5.558555   -2.015707    0.210623
     42          1           0        5.678612   -2.501616    1.917568
     43          1           0        1.066069    4.507738    2.658316
     44          1           0        0.260245    5.695282    3.694186
     45          1           0       -0.554395    5.106752    2.231464
     46          1           0        0.117355    3.441608    4.746312
     47          1           0       -1.488752    4.035088    4.331408
     48          1           0        0.304431    2.511152    1.163442
     49          1           0       -2.075525    1.349563    4.457395
     50          1           0       -2.181706   -0.550941    2.694887
     51          1           0       -4.376097    3.873356    0.118778
     52          1           0       -3.385573    4.500510   -1.220147
     53          1           0       -5.089811    4.966492   -1.076994
     54          1           0       -4.849006    3.246371   -2.871795
     55          1           0       -5.820867    2.622658   -1.540472
     56          1           0       -2.402875    2.259934   -0.050624
     57          1           0       -4.585912    0.397681   -3.151694
     58          1           0       -2.682185   -1.212413   -2.431306
     59          8           0        0.793488   -1.392531    0.752107
     60          1           0        0.947647   -1.131939    1.685679
     61          1           0        2.006414   -1.768914    0.375230
     62          6           0       -3.254525   -3.226858    1.090259
     63          8           0       -2.774414   -2.291070    1.784642
     64          7           0       -2.454677   -4.085687    0.371071
     65          6           0       -0.996648   -4.005374    0.388359
     66          6           0       -0.403943   -3.323450   -0.851815
     67          8           0       -0.908819   -2.243872   -1.313718
     68          7           0        0.695619   -3.902077   -1.382600
     69          1           0       -0.698487   -3.375962    1.234460
     70          1           0       -0.571403   -5.006886    0.528645
     71          1           0       -2.893865   -4.810715   -0.183034
     72          1           0        1.061425   -4.736708   -0.935904
     73          6           0        1.525328   -3.285054   -2.433006
     74          1           0        1.702556   -4.001793   -3.242361
     75          1           0        0.993632   -2.416532   -2.825975
     76          1           0        2.479295   -2.960628   -2.002437
     77          6           0       -4.750705   -3.486353    1.017224
     78          1           0       -5.111326   -3.780778    2.009624
     79          1           0       -5.263506   -2.557630    0.746068
     80          1           0       -5.021279   -4.268426    0.299791
     81         29           0       -0.552888   -0.370214   -0.147405
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0939600      0.0734810      0.0624771
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5140.5949096052 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33904 LenP2D=  122872.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000222    0.000003    0.000149 Ang=  -0.03 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47930325     A.U. after   11 cycles
            NFock= 11  Conv=0.44D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33904 LenP2D=  122872.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001935   -0.000003863   -0.000004029
      3        6           0.000001269   -0.000004664    0.000004435
      4        6           0.000005754    0.000001224   -0.000011375
      5        7          -0.000003158    0.000000024   -0.000001018
      6        6           0.000004006    0.000000450    0.000005469
      7        7          -0.000024710    0.000001772    0.000017846
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000019   -0.000001020   -0.000003124
     10        6           0.000002313   -0.000008396    0.000002076
     11        6          -0.000003470    0.000014946    0.000001063
     12        8           0.000000423   -0.000003644    0.000000635
     13        8          -0.000002581   -0.000001202    0.000000004
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000000765   -0.000002080   -0.000000198
     16        6          -0.000008501    0.000005290    0.000000366
     17        6          -0.000000517   -0.000003180   -0.000002619
     18        7           0.000008957   -0.000004533    0.000000846
     19        6          -0.000001908   -0.000003459   -0.000009761
     20        7          -0.000004847    0.000002664    0.000009297
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000001769   -0.000001427   -0.000001133
     23        6           0.000002418    0.000006547   -0.000004124
     24        6           0.000000833   -0.000001666    0.000017548
     25        7           0.000004995   -0.000004128    0.000003545
     26        6           0.000000173   -0.000001489    0.000017693
     27        7          -0.000021865    0.000016554   -0.000046249
     28        1          -0.000000977   -0.000002505    0.000000423
     29        1          -0.000000819   -0.000000741    0.000001240
     30        1          -0.000002133   -0.000002067   -0.000000074
     31        1           0.000001230   -0.000002044    0.000002710
     32        1          -0.000001176    0.000005078   -0.000000997
     33        1           0.000000130   -0.000002050    0.000000888
     34        1          -0.000000132   -0.000000780    0.000001594
     35        1          -0.000000685   -0.000000377    0.000000051
     36        1          -0.000000275   -0.000000177   -0.000000294
     37        1          -0.000000685   -0.000000605   -0.000000376
     38        1          -0.000000266    0.000000725    0.000000165
     39        1          -0.000000044    0.000000494   -0.000000674
     40        1           0.000000656   -0.000000015    0.000000707
     41        1           0.000000059    0.000000392   -0.000000247
     42        1          -0.000000184    0.000000147    0.000000918
     43        1           0.000000817    0.000000222   -0.000000413
     44        1           0.000000420   -0.000000833   -0.000000859
     45        1          -0.000000116   -0.000001450   -0.000001104
     46        1           0.000000515   -0.000000166    0.000000971
     47        1           0.000000072    0.000001130   -0.000000054
     48        1          -0.000001706    0.000003222    0.000000814
     49        1           0.000002529   -0.000003175   -0.000001443
     50        1          -0.000007770    0.000005537    0.000006386
     51        1           0.000000592   -0.000000152    0.000000779
     52        1           0.000000605    0.000000501    0.000000342
     53        1           0.000001058    0.000000331    0.000000313
     54        1           0.000000978    0.000001118    0.000000224
     55        1          -0.000000454   -0.000000537    0.000001858
     56        1          -0.000000058   -0.000000652   -0.000003396
     57        1          -0.000000100    0.000001643   -0.000000092
     58        1          -0.000000553   -0.000002328   -0.000005316
     59        8          -0.000000625   -0.000006776   -0.000004279
     60        1           0.000002927    0.000009854   -0.000000466
     61        1           0.000005652   -0.000003546   -0.000001623
     62        6          -0.000013113   -0.000032136    0.000027292
     63        8           0.000017495    0.000014896   -0.000011765
     64        7          -0.000039537    0.000016550   -0.000017943
     65        6           0.000045854    0.000004693   -0.000009827
     66        6          -0.000002728   -0.000034668   -0.000006031
     67        8           0.000008596    0.000032410    0.000010089
     68        7          -0.000004421    0.000004207    0.000012245
     69        1          -0.000012898   -0.000000645    0.000005717
     70        1          -0.000007114    0.000000438   -0.000001196
     71        1           0.000003643    0.000000952    0.000005194
     72        1           0.000001502    0.000000801   -0.000002758
     73        6          -0.000009194    0.000003852   -0.000008842
     74        1           0.000005112   -0.000002208   -0.000001784
     75        1          -0.000000207   -0.000000489    0.000000683
     76        1           0.000003678   -0.000000231    0.000005071
     77        6           0.000006431    0.000003846   -0.000000946
     78        1           0.000000037   -0.000001079    0.000001320
     79        1           0.000000957   -0.000000730   -0.000000203
     80        1          -0.000000921   -0.000000272    0.000000856
     81       29           0.000038646   -0.000024882   -0.000005081
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000046249 RMS     0.000008751

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000027849 RMS     0.000003925
 Search for a local minimum.
 Step number  48 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   35   36   37   38   39
                                                     40   41   42   43   44
                                                     45   46   47   48
 DE= -9.77D-07 DEPred=-1.28D-07 R= 7.66D+00
 Trust test= 7.66D+00 RLast= 1.62D-02 DXMaxT set to 2.04D+00
 ITU=  0  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00009   0.00077   0.00121   0.00184   0.00229
     Eigenvalues ---    0.00230   0.00230   0.00232   0.00307   0.00328
     Eigenvalues ---    0.00400   0.00499   0.00543   0.00639   0.00711
     Eigenvalues ---    0.00814   0.00939   0.01053   0.01132   0.01247
     Eigenvalues ---    0.01385   0.01438   0.01470   0.01498   0.01646
     Eigenvalues ---    0.01789   0.01817   0.01847   0.01868   0.01898
     Eigenvalues ---    0.01993   0.02004   0.02051   0.02118   0.02188
     Eigenvalues ---    0.02257   0.02284   0.02368   0.02391   0.02416
     Eigenvalues ---    0.02603   0.02719   0.02887   0.03353   0.03493
     Eigenvalues ---    0.03572   0.03744   0.03959   0.04047   0.04166
     Eigenvalues ---    0.04180   0.04394   0.04549   0.04606   0.04773
     Eigenvalues ---    0.05088   0.05256   0.05353   0.05377   0.05382
     Eigenvalues ---    0.05382   0.05385   0.05421   0.05434   0.05481
     Eigenvalues ---    0.05518   0.05523   0.05529   0.05535   0.05724
     Eigenvalues ---    0.05990   0.06841   0.07005   0.07259   0.07441
     Eigenvalues ---    0.07472   0.07638   0.07750   0.08123   0.08318
     Eigenvalues ---    0.08718   0.09063   0.09233   0.09452   0.09526
     Eigenvalues ---    0.09850   0.10417   0.10653   0.11835   0.12039
     Eigenvalues ---    0.12381   0.12599   0.12793   0.12881   0.12996
     Eigenvalues ---    0.13120   0.13361   0.13704   0.14415   0.15799
     Eigenvalues ---    0.15897   0.15911   0.15957   0.15979   0.15983
     Eigenvalues ---    0.15993   0.15996   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16004   0.16006   0.16006   0.16010
     Eigenvalues ---    0.16012   0.16016   0.16026   0.16037   0.16046
     Eigenvalues ---    0.16121   0.16185   0.16256   0.16428   0.16612
     Eigenvalues ---    0.17010   0.17959   0.18653   0.19782   0.21079
     Eigenvalues ---    0.21350   0.21690   0.22153   0.22376   0.22623
     Eigenvalues ---    0.22810   0.22869   0.23091   0.23520   0.23711
     Eigenvalues ---    0.23924   0.24257   0.24546   0.24849   0.25107
     Eigenvalues ---    0.25479   0.25876   0.26305   0.27018   0.27423
     Eigenvalues ---    0.27770   0.28076   0.28089   0.28213   0.29568
     Eigenvalues ---    0.30031   0.30422   0.30980   0.31477   0.31632
     Eigenvalues ---    0.31760   0.33604   0.33658   0.33659   0.33668
     Eigenvalues ---    0.33673   0.33816   0.33838   0.33863   0.33896
     Eigenvalues ---    0.33914   0.33969   0.33983   0.33998   0.34032
     Eigenvalues ---    0.34049   0.34056   0.34088   0.34100   0.34114
     Eigenvalues ---    0.34167   0.34167   0.34179   0.34185   0.34200
     Eigenvalues ---    0.34227   0.34237   0.34250   0.34308   0.34577
     Eigenvalues ---    0.34667   0.35393   0.36077   0.36304   0.36329
     Eigenvalues ---    0.36367   0.36392   0.36473   0.36988   0.39215
     Eigenvalues ---    0.39453   0.40249   0.42365   0.42507   0.42783
     Eigenvalues ---    0.45158   0.45189   0.45387   0.45528   0.45587
     Eigenvalues ---    0.45594   0.45668   0.45759   0.47717   0.48567
     Eigenvalues ---    0.49178   0.49453   0.51259   0.53377   0.54857
     Eigenvalues ---    0.54921   0.54996   0.55531   0.71941   0.77711
     Eigenvalues ---    0.793381000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   8.78D-05 Eigenvector:
                         D180       D44       D39       R68       D38
   1                    0.57822  -0.54743  -0.50683  -0.16928   0.06218
                          D36       D40       D37      D163      D157
   1                    0.06078   0.06025   0.05755  -0.04740  -0.04688
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    48   47   46   45   44
 RFO step:  Lambda=-1.76452668D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.19756    0.15603   -0.57588    0.12778    0.09452
 Iteration  1 RMS(Cart)=  0.00063693 RMS(Int)=  0.00000114
 Iteration  2 RMS(Cart)=  0.00000208 RMS(Int)=  0.00000071
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000071
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599  -0.00001   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250  -0.00001   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00000   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00000   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00000   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00000   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00000   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00000   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00000   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00000   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00000   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00000   0.00000   0.00000   0.00000  -0.89220
    R1        2.93377  -0.00001  -0.00001  -0.00001  -0.00002   2.93375
    R2        2.07187   0.00000   0.00000   0.00000   0.00000   2.07187
    R3        2.07047   0.00000   0.00000   0.00000   0.00000   2.07047
    R4        2.07542   0.00000   0.00000   0.00000   0.00000   2.07542
    R5        2.84121   0.00000  -0.00001   0.00000  -0.00001   2.84120
    R6        2.06971   0.00000   0.00000   0.00000   0.00000   2.06970
    R7        2.07883   0.00000   0.00000   0.00000   0.00000   2.07883
    R8        2.62225   0.00000  -0.00001   0.00000  -0.00001   2.62224
    R9        2.65293   0.00000   0.00000   0.00000   0.00000   2.65293
   R10        2.65445  -0.00001  -0.00001   0.00000  -0.00001   2.65444
   R11        2.03789   0.00000   0.00000   0.00000   0.00000   2.03789
   R12        2.59874   0.00000  -0.00001   0.00000  -0.00002   2.59873
   R13        1.91229   0.00000   0.00000   0.00000   0.00000   1.91229
   R14        2.53340   0.00000   0.00001   0.00000   0.00001   2.53341
   R15        2.03598   0.00000  -0.00001   0.00000  -0.00001   2.03598
   R16        4.14806   0.00000  -0.00026  -0.00020  -0.00046   4.14760
   R17        2.91801   0.00000   0.00000   0.00000   0.00000   2.91801
   R18        2.07398   0.00000   0.00000   0.00000   0.00000   2.07398
   R19        2.07706   0.00000   0.00000   0.00000   0.00000   2.07707
   R20        2.07473   0.00000   0.00000   0.00000   0.00000   2.07473
   R21        2.93149   0.00000  -0.00001   0.00000   0.00000   2.93149
   R22        2.07609   0.00000   0.00000   0.00000   0.00000   2.07609
   R23        2.07335   0.00000   0.00000   0.00000   0.00000   2.07335
   R24        2.87124   0.00000   0.00000   0.00000   0.00000   2.87124
   R25        2.06921   0.00000   0.00000   0.00000   0.00000   2.06921
   R26        2.07527   0.00000   0.00001   0.00000   0.00001   2.07527
   R27        2.38012   0.00000  -0.00001   0.00001   0.00000   2.38012
   R28        2.56763   0.00000   0.00002  -0.00001   0.00001   2.56764
   R29        2.11303   0.00000  -0.00005   0.00003  -0.00001   2.11302
   R30        2.91820   0.00000  -0.00001   0.00000  -0.00001   2.91819
   R31        2.07288   0.00000   0.00000   0.00000   0.00000   2.07288
   R32        2.07035   0.00000   0.00000   0.00000   0.00000   2.07035
   R33        2.07320   0.00000   0.00000   0.00000   0.00000   2.07321
   R34        2.84648   0.00000   0.00000   0.00000   0.00000   2.84648
   R35        2.07921   0.00000   0.00000   0.00000   0.00000   2.07921
   R36        2.07942   0.00000   0.00000   0.00000   0.00000   2.07942
   R37        2.62003   0.00000   0.00000   0.00000   0.00000   2.62003
   R38        2.65506   0.00000   0.00001   0.00000   0.00000   2.65507
   R39        2.65241   0.00000   0.00001   0.00000   0.00001   2.65242
   R40        2.03612   0.00000   0.00000   0.00000   0.00000   2.03613
   R41        2.59677   0.00000   0.00000   0.00000   0.00000   2.59677
   R42        1.91309   0.00000   0.00000   0.00000   0.00000   1.91309
   R43        2.53220   0.00000   0.00000   0.00000   0.00000   2.53220
   R44        2.04196   0.00000   0.00001   0.00001   0.00001   2.04197
   R45        3.91443   0.00001   0.00036  -0.00002   0.00033   3.91476
   R46        2.91836   0.00000   0.00001   0.00000   0.00001   2.91837
   R47        2.07241   0.00000   0.00000   0.00000   0.00000   2.07240
   R48        2.07279   0.00000   0.00000   0.00000   0.00000   2.07279
   R49        2.07016   0.00000   0.00000   0.00000   0.00000   2.07016
   R50        2.84188   0.00000   0.00000   0.00000   0.00000   2.84187
   R51        2.07919   0.00000   0.00000   0.00000   0.00000   2.07919
   R52        2.07905   0.00000  -0.00001   0.00000   0.00000   2.07904
   R53        2.61551   0.00000  -0.00001   0.00000  -0.00001   2.61550
   R54        2.65640   0.00000   0.00000   0.00000   0.00000   2.65639
   R55        2.64467   0.00001   0.00000   0.00001   0.00001   2.64467
   R56        2.03256   0.00000   0.00000   0.00000   0.00000   2.03256
   R57        2.59879   0.00000   0.00001   0.00000   0.00001   2.59880
   R58        1.91312   0.00000   0.00000   0.00000   0.00000   1.91312
   R59        2.52690  -0.00001  -0.00001   0.00000  -0.00002   2.52689
   R60        2.03544   0.00000   0.00000   0.00000   0.00000   2.03544
   R61        3.79157  -0.00001  -0.00009  -0.00009  -0.00018   3.79139
   R62        1.85466   0.00000  -0.00001   0.00000  -0.00001   1.85465
   R63        2.50336   0.00000   0.00005  -0.00003   0.00001   2.50338
   R64        3.61871   0.00000  -0.00003  -0.00005  -0.00008   3.61863
   R65        2.38164  -0.00003  -0.00001  -0.00002  -0.00003   2.38161
   R66        2.60109   0.00002   0.00000   0.00003   0.00003   2.60112
   R67        2.87290   0.00001   0.00001   0.00001   0.00002   2.87291
   R68        6.64304   0.00000   0.00177   0.00108   0.00285   6.64589
   R69        2.75964  -0.00002  -0.00001  -0.00006  -0.00007   2.75957
   R70        1.91375   0.00000   0.00000   0.00000   0.00000   1.91375
   R71        2.89958   0.00000  -0.00004   0.00003  -0.00001   2.89956
   R72        2.07091   0.00001   0.00002   0.00000   0.00003   2.07094
   R73        2.07314   0.00000   0.00001   0.00001   0.00001   2.07316
   R74        2.41541  -0.00002  -0.00003  -0.00002  -0.00005   2.41536
   R75        2.55328   0.00000   0.00002   0.00001   0.00002   2.55331
   R76        4.22453   0.00001   0.00013   0.00029   0.00042   4.22495
   R77        1.91783   0.00000   0.00000   0.00000   0.00000   1.91782
   R78        2.78534   0.00000   0.00001   0.00000   0.00001   2.78535
   R79        2.07025   0.00000   0.00000   0.00000   0.00000   2.07025
   R80        2.06271   0.00000   0.00000   0.00000   0.00000   2.06271
   R81        2.07069   0.00000   0.00000   0.00000  -0.00001   2.07068
   R82        2.07146   0.00000   0.00001   0.00000   0.00000   2.07147
   R83        2.06924   0.00000   0.00000   0.00000   0.00000   2.06924
   R84        2.06971   0.00000   0.00000   0.00000   0.00000   2.06971
    A1        1.92440   0.00000   0.00001   0.00001   0.00002   1.92442
    A2        1.93219   0.00000   0.00001   0.00000   0.00001   1.93220
    A3        1.94962   0.00000   0.00001   0.00001   0.00002   1.94964
    A4        1.88888   0.00000  -0.00001  -0.00001  -0.00001   1.88887
    A5        1.87945   0.00000  -0.00001  -0.00001  -0.00002   1.87943
    A6        1.88729   0.00000  -0.00001   0.00000  -0.00001   1.88729
    A7        1.97931   0.00000  -0.00003  -0.00002  -0.00004   1.97927
    A8        1.90613   0.00000   0.00000   0.00000   0.00000   1.90613
    A9        1.90966   0.00000   0.00002   0.00002   0.00004   1.90970
   A10        1.88486   0.00000   0.00000  -0.00001  -0.00001   1.88486
   A11        1.92197   0.00000   0.00001   0.00001   0.00002   1.92199
   A12        1.85777   0.00000  -0.00001   0.00000  -0.00001   1.85776
   A13        2.30631  -0.00001   0.00002  -0.00001   0.00001   2.30632
   A14        2.14569   0.00001  -0.00003   0.00001  -0.00001   2.14568
   A15        1.83071   0.00000   0.00000   0.00000   0.00000   1.83071
   A16        1.91811   0.00000   0.00000   0.00000  -0.00001   1.91810
   A17        2.24048   0.00000   0.00002  -0.00001   0.00001   2.24049
   A18        2.12457   0.00000  -0.00001   0.00001   0.00000   2.12457
   A19        1.89539   0.00000   0.00000   0.00001   0.00001   1.89540
   A20        2.19120   0.00000   0.00000   0.00000   0.00000   2.19119
   A21        2.19658   0.00000   0.00000  -0.00001   0.00000   2.19658
   A22        1.92253   0.00000   0.00000  -0.00001  -0.00001   1.92252
   A23        2.16192   0.00000   0.00000   0.00001   0.00001   2.16193
   A24        2.19873   0.00000   0.00000   0.00000   0.00001   2.19873
   A25        1.85803   0.00000   0.00000   0.00001   0.00001   1.85804
   A26        2.21565   0.00001   0.00007   0.00003   0.00009   2.21575
   A27        2.20554  -0.00001  -0.00009  -0.00004  -0.00012   2.20541
   A28        1.93928   0.00000   0.00000   0.00000   0.00000   1.93928
   A29        1.93532   0.00000   0.00001   0.00000   0.00001   1.93533
   A30        1.93066   0.00000  -0.00001  -0.00001  -0.00001   1.93065
   A31        1.89107   0.00000   0.00001   0.00000   0.00001   1.89108
   A32        1.88216   0.00000   0.00000   0.00000   0.00000   1.88216
   A33        1.88339   0.00000  -0.00001   0.00000  -0.00001   1.88339
   A34        1.97285   0.00001   0.00002   0.00002   0.00003   1.97288
   A35        1.91444   0.00000  -0.00001  -0.00001  -0.00001   1.91443
   A36        1.91228   0.00000  -0.00001   0.00000   0.00000   1.91228
   A37        1.89348   0.00000   0.00000  -0.00001  -0.00001   1.89347
   A38        1.89517   0.00000  -0.00001   0.00000  -0.00001   1.89515
   A39        1.87285   0.00000   0.00001   0.00000   0.00001   1.87286
   A40        1.93168   0.00001   0.00002   0.00002   0.00004   1.93172
   A41        1.93760   0.00000   0.00002   0.00000   0.00001   1.93761
   A42        1.90451   0.00000   0.00000  -0.00002  -0.00002   1.90449
   A43        1.90586   0.00000  -0.00001   0.00001   0.00000   1.90586
   A44        1.89121   0.00000  -0.00001   0.00000  -0.00001   1.89120
   A45        1.89197   0.00000  -0.00002   0.00000  -0.00002   1.89195
   A46        2.14475   0.00000   0.00000   0.00000   0.00000   2.14475
   A47        2.00888   0.00000   0.00000   0.00001   0.00001   2.00889
   A48        2.12859   0.00000   0.00001  -0.00001   0.00000   2.12859
   A49        1.91282   0.00000   0.00001  -0.00001   0.00000   1.91281
   A50        1.93996   0.00000   0.00000   0.00000  -0.00001   1.93995
   A51        1.92276   0.00000   0.00001   0.00000   0.00001   1.92277
   A52        1.94183   0.00000   0.00001   0.00000   0.00001   1.94184
   A53        1.87900   0.00000  -0.00001   0.00000   0.00000   1.87899
   A54        1.89209   0.00000   0.00000   0.00000  -0.00001   1.89208
   A55        1.88618   0.00000   0.00000   0.00000  -0.00001   1.88617
   A56        1.97426   0.00000   0.00000   0.00000   0.00001   1.97426
   A57        1.90362   0.00000   0.00000   0.00000   0.00000   1.90362
   A58        1.90610   0.00000   0.00001   0.00000   0.00001   1.90611
   A59        1.91041   0.00000   0.00000   0.00000   0.00000   1.91041
   A60        1.90923   0.00000  -0.00001  -0.00001  -0.00002   1.90921
   A61        1.85653   0.00000   0.00000   0.00000   0.00000   1.85652
   A62        2.31164   0.00001   0.00004  -0.00001   0.00003   2.31167
   A63        2.14430  -0.00001  -0.00004   0.00000  -0.00004   2.14426
   A64        1.82716   0.00000  -0.00001   0.00001   0.00000   1.82716
   A65        1.91148   0.00000   0.00001  -0.00001  -0.00001   1.91147
   A66        2.24958   0.00000   0.00000   0.00000   0.00001   2.24959
   A67        2.12180   0.00000  -0.00001   0.00001   0.00000   2.12180
   A68        1.90728   0.00000   0.00000   0.00000   0.00000   1.90727
   A69        2.19000   0.00000  -0.00001   0.00000  -0.00001   2.18999
   A70        2.18581   0.00000   0.00001   0.00000   0.00001   2.18582
   A71        1.90532   0.00000   0.00001   0.00000   0.00000   1.90532
   A72        2.19936   0.00000  -0.00001  -0.00001  -0.00003   2.19934
   A73        2.17842   0.00000   0.00001   0.00002   0.00003   2.17844
   A74        1.87355   0.00000  -0.00001   0.00001   0.00000   1.87355
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   A76        2.20653   0.00000   0.00001   0.00004   0.00005   2.20658
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   A79        1.92394   0.00000   0.00000  -0.00001  -0.00001   1.92393
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   A81        1.88012   0.00000   0.00001  -0.00001   0.00001   1.88013
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   A85        1.90765   0.00000   0.00002  -0.00001   0.00002   1.90766
   A86        1.91844   0.00000  -0.00001   0.00000   0.00000   1.91844
   A87        1.91840   0.00000   0.00002  -0.00001   0.00002   1.91842
   A88        1.85765   0.00000   0.00001   0.00000   0.00001   1.85766
   A89        2.28354   0.00000  -0.00004  -0.00001  -0.00005   2.28349
   A90        2.17075   0.00000   0.00003   0.00001   0.00004   2.17079
   A91        1.82889   0.00000   0.00001   0.00000   0.00001   1.82890
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   A99        2.19812   0.00000  -0.00002   0.00000  -0.00002   2.19810
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   A101       1.87269   0.00000   0.00001   0.00001   0.00002   1.87271
   A102       2.19564  -0.00001  -0.00005  -0.00005  -0.00010   2.19554
   A103       2.21335   0.00001   0.00007   0.00005   0.00012   2.21348
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   A119       1.89666   0.00000  -0.00010  -0.00002  -0.00012   1.89655
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   A129       1.91133  -0.00001  -0.00003  -0.00003  -0.00005   1.91128
   A130       1.91070   0.00000  -0.00002  -0.00001  -0.00003   1.91067
   A131       1.92108   0.00001   0.00005   0.00001   0.00006   1.92114
   A132       1.90705   0.00000  -0.00002   0.00000  -0.00001   1.90704
   A133       1.90300   0.00000  -0.00001  -0.00001  -0.00002   1.90298
   A134       1.90500   0.00000   0.00001   0.00000   0.00000   1.90500
   A135       1.97848   0.00000   0.00002   0.00000   0.00002   1.97849
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   A137       1.89649   0.00000  -0.00002   0.00001  -0.00001   1.89648
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   A141       1.70610   0.00000  -0.00005  -0.00010  -0.00015   1.70595
   A142       3.07187   0.00001   0.00027   0.00007   0.00035   3.07223
   A143       1.78498   0.00001   0.00044   0.00020   0.00064   1.78562
   A144       1.61884   0.00001   0.00000   0.00009   0.00009   1.61893
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   A147       1.49544   0.00000   0.00019   0.00014   0.00032   1.49577
   A148       1.50641   0.00000   0.00005  -0.00008  -0.00004   1.50637
   A149       1.46504   0.00000  -0.00006  -0.00015  -0.00021   1.46482
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   A156       3.13507  -0.00001  -0.00003  -0.00008  -0.00011   3.13496
   A157       3.26293   0.00001   0.00001   0.00008   0.00009   3.26302
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   D26       -3.12987   0.00000  -0.00001  -0.00001  -0.00002  -3.12990
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   D28        0.00323   0.00000  -0.00004   0.00001  -0.00003   0.00320
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   D37       -2.97416   0.00001   0.00014  -0.00011   0.00003  -2.97413
   D38        0.04609   0.00000   0.00013  -0.00020  -0.00007   0.04603
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   D41       -1.35866   0.00000   0.00035  -0.00014   0.00021  -1.35845
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   D44        1.29193   0.00000   0.00016   0.00351   0.00367   1.29560
   D45        1.78945   0.00000   0.00038  -0.00005   0.00032   1.78978
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   D49       -1.00944   0.00000  -0.00012  -0.00001  -0.00013  -1.00957
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   D143      -0.07314   0.00001   0.00041   0.00024   0.00065  -0.07249
   D144       0.00264   0.00000   0.00001   0.00002   0.00003   0.00267
   D145      -3.13649   0.00000  -0.00004  -0.00001  -0.00005  -3.13654
   D146      -3.14064   0.00000  -0.00004   0.00003  -0.00001  -3.14065
   D147       0.00342   0.00000  -0.00008  -0.00001  -0.00009   0.00332
   D148      -0.00036   0.00000   0.00000  -0.00001  -0.00001  -0.00037
   D149      -3.08561  -0.00001  -0.00045  -0.00026  -0.00071  -3.08632
   D150       3.13881   0.00000   0.00005   0.00002   0.00007   3.13888
   D151       0.05356  -0.00001  -0.00041  -0.00022  -0.00063   0.05293
   D152      -1.41069   0.00000  -0.00016  -0.00009  -0.00025  -1.41095
   D153       0.49133  -0.00001  -0.00016   0.00009  -0.00007   0.49126
   D154       1.79031  -0.00001  -0.00041  -0.00002  -0.00043   1.78987
   D155       3.08945  -0.00001  -0.00061  -0.00029  -0.00089   3.08856
   D156       1.66456   0.00001   0.00038   0.00020   0.00058   1.66513
   D157      -2.71660   0.00000   0.00038   0.00038   0.00075  -2.71585
   D158      -1.41763   0.00000   0.00013   0.00027   0.00040  -1.41723
   D159      -0.11848   0.00000  -0.00007   0.00000  -0.00007  -0.11854
   D160       1.89676   0.00000  -0.00004   0.00031   0.00027   1.89703
   D161      -0.00728   0.00001  -0.00004   0.00015   0.00011  -0.00717
   D162      -1.30845   0.00001   0.00023   0.00026   0.00049  -1.30795
   D163      -2.61118   0.00001   0.00040   0.00052   0.00092  -2.61026
   D164      -0.44922  -0.00001  -0.00022   0.00009  -0.00012  -0.44934
   D165      -2.35326   0.00000  -0.00022  -0.00006  -0.00028  -2.35354
   D166       2.62876   0.00000   0.00005   0.00005   0.00010   2.62886
   D167       1.32603   0.00000   0.00022   0.00030   0.00052   1.32655
   D168       0.89932  -0.00001  -0.00003  -0.00005  -0.00008   0.89924
   D169      -2.26031  -0.00001  -0.00010  -0.00008  -0.00018  -2.26050
   D170       0.03289   0.00000  -0.00027  -0.00001  -0.00028   0.03262
   D171      -3.12333   0.00000   0.00018  -0.00007   0.00011  -3.12322
   D172      -3.09164   0.00000  -0.00020   0.00002  -0.00018  -3.09181
   D173       0.03532   0.00000   0.00025  -0.00004   0.00021   0.03553
   D174      -1.12479   0.00000   0.00004   0.00029   0.00033  -1.12446
   D175       0.91659   0.00000   0.00003   0.00029   0.00031   0.91691
   D176       3.04346   0.00000   0.00007   0.00027   0.00034   3.04380
   D177       1.99976   0.00000  -0.00003   0.00026   0.00023   1.99999
   D178      -2.24204   0.00000  -0.00004   0.00026   0.00021  -2.24182
   D179      -0.11517   0.00000   0.00000   0.00025   0.00024  -0.11492
   D180       0.26206   0.00000   0.00035  -0.00349  -0.00314   0.25892
   D181       2.92265   0.00001   0.00014   0.00008   0.00022   2.92287
   D182       1.28122   0.00000   0.00017   0.00001   0.00018   1.28140
   D183      -1.75008   0.00001   0.00023   0.00008   0.00031  -1.74976
   D184      -0.24384   0.00000   0.00016   0.00012   0.00028  -0.24356
   D185      -1.77088   0.00000  -0.00016   0.00018   0.00003  -1.77085
   D186       0.26296   0.00000  -0.00015   0.00019   0.00004   0.26300
   D187       2.33024   0.00000  -0.00023   0.00018  -0.00005   2.33018
   D188       1.38533   0.00000  -0.00061   0.00025  -0.00036   1.38497
   D189      -2.86401   0.00000  -0.00060   0.00025  -0.00035  -2.86436
   D190      -0.79674   0.00000  -0.00068   0.00024  -0.00044  -0.79718
   D191       0.77998   0.00000   0.00036  -0.00032   0.00004   0.78002
   D192      -2.40221   0.00000   0.00027  -0.00022   0.00005  -2.40217
   D193      -1.28341  -0.00001   0.00032  -0.00035  -0.00003  -1.28344
   D194       1.81758   0.00000   0.00023  -0.00025  -0.00002   1.81756
   D195       2.94998   0.00000   0.00043  -0.00029   0.00014   2.95012
   D196      -0.23222   0.00000   0.00035  -0.00020   0.00015  -0.23206
   D197       1.27448   0.00000   0.00003   0.00056   0.00059   1.27507
   D198      -1.82379   0.00000   0.00012   0.00046   0.00058  -1.82321
   D199      -0.00449   0.00000   0.00018   0.00001   0.00019  -0.00430
   D200      -2.96692   0.00000   0.00015  -0.00005   0.00010  -2.96681
   D201       3.09571   0.00000   0.00009   0.00011   0.00020   3.09591
   D202       0.13328   0.00000   0.00007   0.00005   0.00011   0.13340
   D203       1.94644  -0.00001  -0.00025  -0.00050  -0.00074   1.94569
   D204      -2.74029   0.00000  -0.00031  -0.00042  -0.00073  -2.74102
   D205       0.25650   0.00000  -0.00014  -0.00038  -0.00052   0.25598
   D206      -1.22971   0.00000  -0.00012  -0.00024  -0.00036  -1.23007
   D207      -2.28481   0.00000   0.00057   0.00027   0.00084  -2.28397
   D208      -0.19527   0.00000   0.00055   0.00027   0.00082  -0.19445
   D209       1.88381   0.00000   0.00050   0.00027   0.00077   1.88458
   D210       1.03408   0.00000   0.00054   0.00021   0.00075   1.03483
   D211       3.12362   0.00000   0.00053   0.00021   0.00074   3.12436
   D212      -1.08048   0.00000   0.00048   0.00020   0.00068  -1.07980
         Item               Value     Threshold  Converged?
 Maximum Force            0.000028     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.003764     0.001800     NO 
 RMS     Displacement     0.000639     0.001200     YES
 Predicted change in Energy=-6.288458D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.596592    3.272212   -2.264184
      2          6           0        4.066142    1.948762   -2.878411
      3          6           0        2.667920    1.607026   -2.444012
      4          6           0        2.170422    0.635708   -1.586948
      5          7           0        1.540298    2.331582   -2.861557
      6          6           0        0.426051    1.792619   -2.262296
      7          7           0        0.775731    0.762796   -1.478424
      8          6           0        5.404718    0.790592    0.714222
      9          6           0        5.903134   -0.362000    1.612826
     10          6           0        5.290023   -1.735719    1.234078
     11          6           0        3.776457   -1.701530    1.362593
     12          8           0        3.187781   -1.394778    2.432974
     13          8           0        3.094618   -1.972566    0.219001
     14          6           0        0.095268    4.812321    3.067429
     15          6           0       -0.541402    3.677613    3.899157
     16          6           0       -0.797442    2.428571    3.097125
     17          6           0       -0.357381    2.010218    1.850691
     18          7           0       -1.602829    1.375569    3.562490
     19          6           0       -1.634147    0.377136    2.618857
     20          7           0       -0.885772    0.740854    1.568526
     21          6           0       -4.383066    4.140279   -0.944276
     22          6           0       -4.802594    2.937016   -1.816698
     23          6           0       -3.852311    1.781409   -1.664667
     24          6           0       -2.777951    1.599415   -0.811281
     25          7           0       -3.909642    0.601184   -2.426102
     26          6           0       -2.894156   -0.235873   -2.026898
     27          7           0       -2.195429    0.349194   -1.048379
     28          1           0        5.622082    3.463237   -2.601746
     29          1           0        4.600704    3.217154   -1.169929
     30          1           0        3.981988    4.132704   -2.560829
     31          1           0        4.723614    1.124661   -2.581530
     32          1           0        4.117621    2.008365   -3.975658
     33          1           0        2.712701   -0.132451   -1.058912
     34          1           0        1.548521    3.115519   -3.501401
     35          1           0       -0.575363    2.158577   -2.417282
     36          1           0        4.321396    0.932622    0.817945
     37          1           0        5.627504    0.587798   -0.342823
     38          1           0        5.895336    1.733925    0.987722
     39          1           0        6.997000   -0.438007    1.544649
     40          1           0        5.655617   -0.145246    2.659502
     41          1           0        5.558193   -2.016602    0.210276
     42          1           0        5.677878   -2.503302    1.917011
     43          1           0        1.066692    4.506975    2.659580
     44          1           0        0.261121    5.694108    3.696114
     45          1           0       -0.553754    5.106367    2.233210
     46          1           0        0.118140    3.439912    4.747155
     47          1           0       -1.487958    4.033770    4.332773
     48          1           0        0.304861    2.510964    1.163935
     49          1           0       -2.075449    1.348566    4.457353
     50          1           0       -2.181828   -0.551300    2.694188
     51          1           0       -4.374891    3.874225    0.119600
     52          1           0       -3.384626    4.501588   -1.219425
     53          1           0       -5.088741    4.967831   -1.075666
     54          1           0       -4.848696    3.248192   -2.871029
     55          1           0       -5.820355    2.624274   -1.539650
     56          1           0       -2.401851    2.260781   -0.051003
     57          1           0       -4.586345    0.399304   -3.151519
     58          1           0       -2.682515   -1.211114   -2.432212
     59          8           0        0.793235   -1.392635    0.751031
     60          1           0        0.947210   -1.132455    1.684746
     61          1           0        2.006082   -1.769446    0.374303
     62          6           0       -3.255245   -3.227006    1.090392
     63          8           0       -2.775236   -2.291281    1.784904
     64          7           0       -2.455376   -4.085723    0.371061
     65          6           0       -0.997389   -4.005248    0.387980
     66          6           0       -0.404966   -3.323281   -0.852297
     67          8           0       -0.909980   -2.243742   -1.314070
     68          7           0        0.694517   -3.901903   -1.383282
     69          1           0       -0.699036   -3.375811    1.234014
     70          1           0       -0.571958   -5.006693    0.528241
     71          1           0       -2.894620   -4.810608   -0.183188
     72          1           0        1.060316   -4.736622   -0.936749
     73          6           0        1.524109   -3.284826   -2.433756
     74          1           0        1.700525   -4.001192   -3.243618
     75          1           0        0.992747   -2.415766   -2.825991
     76          1           0        2.478438   -2.961189   -2.003406
     77          6           0       -4.751409   -3.486664    1.017436
     78          1           0       -5.111956   -3.780979    2.009898
     79          1           0       -5.264316   -2.558031    0.746172
     80          1           0       -5.021939   -4.268876    0.300140
     81         29           0       -0.552834   -0.369762   -0.148220
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0939530      0.0734795      0.0624739
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5140.4998714484 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33903 LenP2D=  122871.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000120    0.000018    0.000101 Ang=  -0.02 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47930372     A.U. after   10 cycles
            NFock= 10  Conv=0.58D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33903 LenP2D=  122871.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001221    0.000000321   -0.000003322
      3        6           0.000004160   -0.000003528   -0.000002297
      4        6           0.000002066    0.000001562   -0.000005073
      5        7          -0.000004639   -0.000003060    0.000002435
      6        6           0.000002605    0.000002560    0.000002307
      7        7          -0.000018750   -0.000001486    0.000012653
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000139   -0.000000094   -0.000002005
     10        6           0.000001246   -0.000002197    0.000000605
     11        6          -0.000001956    0.000004282   -0.000000181
     12        8          -0.000000044   -0.000001285    0.000000967
     13        8          -0.000002693   -0.000000854   -0.000000356
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000000463   -0.000001996   -0.000002173
     16        6           0.000005111   -0.000000723    0.000000494
     17        6           0.000000969   -0.000000857   -0.000000030
     18        7          -0.000006139    0.000000132    0.000001664
     19        6           0.000008446   -0.000007014   -0.000007631
     20        7          -0.000014921    0.000014530   -0.000001869
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000002310   -0.000001441   -0.000001016
     23        6           0.000000935    0.000002531   -0.000003635
     24        6           0.000001973    0.000002216    0.000009033
     25        7          -0.000002708   -0.000004667   -0.000000769
     26        6           0.000008160   -0.000000888    0.000012585
     27        7          -0.000013059    0.000012646   -0.000023917
     28        1          -0.000000215   -0.000001097   -0.000000141
     29        1          -0.000000206   -0.000000037    0.000000169
     30        1          -0.000001177   -0.000001336   -0.000000356
     31        1           0.000000486   -0.000000929    0.000002716
     32        1          -0.000001069    0.000002781   -0.000000205
     33        1          -0.000001486   -0.000001432    0.000001594
     34        1           0.000000206   -0.000000954    0.000001583
     35        1           0.000000562   -0.000000036   -0.000000663
     36        1           0.000000372   -0.000000195   -0.000000616
     37        1           0.000000057   -0.000000023    0.000000498
     38        1          -0.000000155   -0.000000154    0.000000062
     39        1          -0.000000032    0.000000135    0.000000199
     40        1          -0.000000292    0.000000165    0.000000540
     41        1          -0.000000111   -0.000000274   -0.000000222
     42        1           0.000000214   -0.000000228    0.000000622
     43        1           0.000000412    0.000000203   -0.000000313
     44        1           0.000000459    0.000000192   -0.000000279
     45        1           0.000000301   -0.000000426   -0.000000393
     46        1           0.000000640    0.000000265    0.000000776
     47        1           0.000000340   -0.000000515    0.000000389
     48        1          -0.000002092    0.000002583    0.000001212
     49        1           0.000000686   -0.000000779   -0.000000464
     50        1          -0.000004279    0.000001780    0.000002745
     51        1           0.000000506   -0.000000193    0.000000507
     52        1           0.000000074    0.000000165    0.000000469
     53        1           0.000000441   -0.000000114    0.000000688
     54        1           0.000002041    0.000001789    0.000000319
     55        1          -0.000000044   -0.000000773    0.000002528
     56        1          -0.000000840   -0.000001056   -0.000002422
     57        1          -0.000000210    0.000000458   -0.000000208
     58        1          -0.000000769   -0.000001066   -0.000001100
     59        8           0.000003520   -0.000004799    0.000005406
     60        1          -0.000005516    0.000008131   -0.000001735
     61        1           0.000000769   -0.000005027    0.000002684
     62        6          -0.000004304   -0.000007078    0.000024138
     63        8           0.000002340    0.000007502   -0.000013478
     64        7          -0.000017653   -0.000001147   -0.000021146
     65        6           0.000016287    0.000006657    0.000013356
     66        6          -0.000001902   -0.000011213   -0.000007429
     67        8           0.000011973    0.000009047   -0.000001358
     68        7           0.000000219   -0.000001252    0.000006136
     69        1          -0.000002067    0.000002368    0.000000654
     70        1          -0.000001017   -0.000000197   -0.000005042
     71        1           0.000001907    0.000002920    0.000006548
     72        1          -0.000001679   -0.000000735   -0.000000742
     73        6          -0.000002890    0.000000797   -0.000000669
     74        1           0.000001468   -0.000000084   -0.000000389
     75        1           0.000000504    0.000000264   -0.000000487
     76        1           0.000000924    0.000000811   -0.000000183
     77        6           0.000005586    0.000005294    0.000001210
     78        1          -0.000000994   -0.000002130   -0.000000517
     79        1           0.000001825   -0.000001356   -0.000001344
     80        1          -0.000000960   -0.000001681   -0.000000713
     81       29           0.000027638   -0.000021272   -0.000002864
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000027638 RMS     0.000005357

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000012284 RMS     0.000002441
 Search for a local minimum.
 Step number  49 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   35   36   37   38   39
                                                     40   41   42   43   44
                                                     45   46   47   48   49
 DE= -4.72D-07 DEPred=-6.29D-08 R= 7.51D+00
 Trust test= 7.51D+00 RLast= 7.84D-03 DXMaxT set to 2.04D+00
 ITU=  0  0  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00009   0.00077   0.00125   0.00184   0.00227
     Eigenvalues ---    0.00230   0.00230   0.00232   0.00308   0.00324
     Eigenvalues ---    0.00360   0.00499   0.00543   0.00617   0.00709
     Eigenvalues ---    0.00792   0.00993   0.01059   0.01063   0.01186
     Eigenvalues ---    0.01379   0.01392   0.01469   0.01498   0.01647
     Eigenvalues ---    0.01762   0.01815   0.01846   0.01866   0.01895
     Eigenvalues ---    0.01981   0.02045   0.02054   0.02130   0.02190
     Eigenvalues ---    0.02254   0.02272   0.02351   0.02405   0.02414
     Eigenvalues ---    0.02603   0.02726   0.02886   0.03474   0.03501
     Eigenvalues ---    0.03599   0.03842   0.03957   0.04052   0.04164
     Eigenvalues ---    0.04189   0.04379   0.04427   0.04608   0.04763
     Eigenvalues ---    0.04961   0.05239   0.05345   0.05374   0.05382
     Eigenvalues ---    0.05382   0.05384   0.05412   0.05424   0.05479
     Eigenvalues ---    0.05518   0.05523   0.05528   0.05533   0.05732
     Eigenvalues ---    0.05931   0.06840   0.07027   0.07304   0.07458
     Eigenvalues ---    0.07471   0.07673   0.07781   0.08147   0.08322
     Eigenvalues ---    0.08747   0.09062   0.09228   0.09452   0.09512
     Eigenvalues ---    0.09527   0.10542   0.10676   0.11760   0.12110
     Eigenvalues ---    0.12326   0.12590   0.12794   0.12860   0.13010
     Eigenvalues ---    0.13174   0.13287   0.13562   0.14439   0.15801
     Eigenvalues ---    0.15895   0.15924   0.15948   0.15979   0.15985
     Eigenvalues ---    0.15991   0.15995   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16002
     Eigenvalues ---    0.16004   0.16004   0.16005   0.16006   0.16011
     Eigenvalues ---    0.16016   0.16018   0.16024   0.16038   0.16050
     Eigenvalues ---    0.16068   0.16229   0.16253   0.16427   0.16781
     Eigenvalues ---    0.17025   0.17946   0.18653   0.19902   0.21079
     Eigenvalues ---    0.21319   0.21707   0.22127   0.22349   0.22694
     Eigenvalues ---    0.22804   0.22868   0.23098   0.23519   0.23722
     Eigenvalues ---    0.23969   0.24260   0.24462   0.24866   0.25042
     Eigenvalues ---    0.25428   0.25875   0.26292   0.27031   0.27440
     Eigenvalues ---    0.27902   0.28075   0.28108   0.28223   0.29599
     Eigenvalues ---    0.30035   0.30382   0.30958   0.31470   0.31641
     Eigenvalues ---    0.31757   0.33605   0.33658   0.33659   0.33668
     Eigenvalues ---    0.33673   0.33817   0.33838   0.33863   0.33897
     Eigenvalues ---    0.33914   0.33970   0.33983   0.33998   0.34032
     Eigenvalues ---    0.34046   0.34051   0.34088   0.34100   0.34121
     Eigenvalues ---    0.34167   0.34168   0.34178   0.34186   0.34201
     Eigenvalues ---    0.34225   0.34237   0.34250   0.34309   0.34477
     Eigenvalues ---    0.34659   0.35401   0.36078   0.36304   0.36332
     Eigenvalues ---    0.36365   0.36394   0.36462   0.36973   0.39231
     Eigenvalues ---    0.39394   0.40260   0.42368   0.42513   0.42773
     Eigenvalues ---    0.45162   0.45189   0.45387   0.45530   0.45587
     Eigenvalues ---    0.45594   0.45667   0.45763   0.47211   0.48576
     Eigenvalues ---    0.49186   0.49392   0.51246   0.53376   0.54815
     Eigenvalues ---    0.54923   0.55006   0.55497   0.72019   0.77035
     Eigenvalues ---    0.793321000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   8.68D-05 Eigenvector:
                         D180       D44       D39       R68       D38
   1                    0.57928  -0.54864  -0.50928  -0.16296   0.06022
                          D36       D40       D37      D157      D163
   1                    0.05897   0.05832   0.05573  -0.04836  -0.04780
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    49   48   47   46   45
 RFO step:  Lambda=-7.88493086D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.40170   -0.21616   -0.35763    0.13482    0.03726
 Iteration  1 RMS(Cart)=  0.00040206 RMS(Int)=  0.00000050
 Iteration  2 RMS(Cart)=  0.00000096 RMS(Int)=  0.00000037
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00000   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00000   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00000   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00000   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00000   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00000   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00000   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00000   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00000   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00000   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00000   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00000   0.00000   0.00000   0.00000  -0.89220
    R1        2.93375   0.00000  -0.00002   0.00000  -0.00002   2.93373
    R2        2.07187   0.00000   0.00000   0.00000   0.00000   2.07188
    R3        2.07047   0.00000   0.00000   0.00000   0.00000   2.07048
    R4        2.07542   0.00000   0.00000   0.00000   0.00000   2.07542
    R5        2.84120   0.00000   0.00000   0.00000  -0.00001   2.84120
    R6        2.06970   0.00000   0.00000   0.00000   0.00000   2.06970
    R7        2.07883   0.00000   0.00000   0.00000   0.00000   2.07883
    R8        2.62224   0.00000   0.00000   0.00000   0.00000   2.62224
    R9        2.65293   0.00000   0.00000   0.00000   0.00000   2.65293
   R10        2.65444   0.00000  -0.00001   0.00000  -0.00001   2.65443
   R11        2.03789   0.00000   0.00000   0.00000   0.00000   2.03789
   R12        2.59873   0.00000   0.00000   0.00000   0.00000   2.59873
   R13        1.91229   0.00000   0.00000   0.00000   0.00000   1.91229
   R14        2.53341   0.00000   0.00000   0.00000   0.00001   2.53341
   R15        2.03598   0.00000   0.00000   0.00000   0.00000   2.03598
   R16        4.14760   0.00000   0.00001  -0.00014  -0.00013   4.14747
   R17        2.91801   0.00000   0.00000   0.00000   0.00000   2.91800
   R18        2.07398   0.00000   0.00000   0.00000   0.00000   2.07399
   R19        2.07707   0.00000   0.00000   0.00000   0.00000   2.07707
   R20        2.07473   0.00000   0.00000   0.00000   0.00000   2.07473
   R21        2.93149   0.00000   0.00000   0.00000   0.00000   2.93148
   R22        2.07609   0.00000   0.00000   0.00000   0.00000   2.07609
   R23        2.07335   0.00000   0.00000   0.00000   0.00000   2.07335
   R24        2.87124   0.00000   0.00000   0.00000   0.00000   2.87124
   R25        2.06921   0.00000   0.00000   0.00000   0.00000   2.06921
   R26        2.07527   0.00000   0.00000   0.00000   0.00000   2.07528
   R27        2.38012   0.00000   0.00000   0.00000   0.00000   2.38012
   R28        2.56764   0.00000   0.00001   0.00000   0.00001   2.56765
   R29        2.11302   0.00000   0.00000   0.00000  -0.00001   2.11301
   R30        2.91819   0.00000  -0.00001   0.00000  -0.00001   2.91819
   R31        2.07288   0.00000   0.00000   0.00000   0.00000   2.07288
   R32        2.07035   0.00000   0.00000   0.00000   0.00000   2.07035
   R33        2.07321   0.00000   0.00000   0.00000   0.00000   2.07321
   R34        2.84648   0.00000   0.00000   0.00001   0.00000   2.84649
   R35        2.07921   0.00000   0.00000   0.00000   0.00000   2.07921
   R36        2.07942   0.00000   0.00000   0.00000   0.00000   2.07942
   R37        2.62003   0.00000   0.00000   0.00000   0.00000   2.62003
   R38        2.65507   0.00000   0.00001  -0.00001   0.00000   2.65506
   R39        2.65242   0.00000   0.00000   0.00000   0.00001   2.65243
   R40        2.03613   0.00000   0.00000   0.00000   0.00000   2.03612
   R41        2.59677   0.00000   0.00000   0.00001   0.00001   2.59678
   R42        1.91309   0.00000   0.00000   0.00000   0.00000   1.91309
   R43        2.53220   0.00000  -0.00001   0.00000  -0.00001   2.53219
   R44        2.04197   0.00000   0.00000   0.00000   0.00000   2.04198
   R45        3.91476  -0.00001   0.00010   0.00000   0.00010   3.91486
   R46        2.91837   0.00000   0.00001   0.00000   0.00000   2.91837
   R47        2.07240   0.00000   0.00000   0.00000   0.00000   2.07240
   R48        2.07279   0.00000   0.00000   0.00000   0.00000   2.07279
   R49        2.07016   0.00000   0.00000   0.00000   0.00000   2.07016
   R50        2.84187   0.00000   0.00000   0.00000   0.00000   2.84188
   R51        2.07919   0.00000   0.00000   0.00000   0.00000   2.07919
   R52        2.07904   0.00000   0.00000   0.00000   0.00000   2.07904
   R53        2.61550   0.00000   0.00000   0.00000   0.00000   2.61550
   R54        2.65639   0.00000   0.00000  -0.00001  -0.00001   2.65638
   R55        2.64467   0.00000   0.00001   0.00000   0.00001   2.64468
   R56        2.03256   0.00000   0.00000   0.00000   0.00000   2.03255
   R57        2.59880   0.00000   0.00001   0.00000   0.00001   2.59880
   R58        1.91312   0.00000   0.00000   0.00000   0.00000   1.91312
   R59        2.52689   0.00000  -0.00002   0.00000  -0.00002   2.52687
   R60        2.03544   0.00000   0.00000   0.00000   0.00000   2.03544
   R61        3.79139  -0.00001  -0.00010  -0.00004  -0.00014   3.79125
   R62        1.85465   0.00000   0.00000   0.00000  -0.00001   1.85465
   R63        2.50338   0.00000   0.00002   0.00000   0.00002   2.50339
   R64        3.61863   0.00001  -0.00003   0.00001  -0.00002   3.61861
   R65        2.38161  -0.00001  -0.00002   0.00000  -0.00003   2.38158
   R66        2.60112   0.00001   0.00003   0.00000   0.00003   2.60114
   R67        2.87291   0.00001   0.00002   0.00001   0.00003   2.87294
   R68        6.64589   0.00000   0.00027   0.00047   0.00074   6.64664
   R69        2.75957  -0.00001  -0.00005   0.00000  -0.00005   2.75952
   R70        1.91375   0.00000   0.00000   0.00000   0.00000   1.91375
   R71        2.89956   0.00001   0.00000   0.00002   0.00002   2.89959
   R72        2.07094   0.00000   0.00002   0.00000   0.00002   2.07095
   R73        2.07316   0.00000   0.00001   0.00000   0.00000   2.07316
   R74        2.41536   0.00000  -0.00003  -0.00001  -0.00004   2.41532
   R75        2.55331   0.00000   0.00001   0.00001   0.00002   2.55332
   R76        4.22495   0.00001   0.00005   0.00035   0.00040   4.22534
   R77        1.91782   0.00000   0.00000   0.00000   0.00000   1.91782
   R78        2.78535   0.00000   0.00001  -0.00001   0.00000   2.78535
   R79        2.07025   0.00000   0.00000   0.00000   0.00000   2.07025
   R80        2.06271   0.00000   0.00000   0.00000   0.00000   2.06271
   R81        2.07068   0.00000   0.00000   0.00000  -0.00001   2.07068
   R82        2.07147   0.00000   0.00000   0.00000   0.00000   2.07147
   R83        2.06924   0.00000   0.00000   0.00000   0.00000   2.06925
   R84        2.06971   0.00000   0.00000   0.00000   0.00000   2.06970
    A1        1.92442   0.00000   0.00001   0.00000   0.00001   1.92443
    A2        1.93220   0.00000   0.00000   0.00000   0.00000   1.93220
    A3        1.94964   0.00000   0.00001   0.00000   0.00002   1.94966
    A4        1.88887   0.00000  -0.00001   0.00000  -0.00001   1.88886
    A5        1.87943   0.00000  -0.00002  -0.00001  -0.00003   1.87940
    A6        1.88729   0.00000   0.00000   0.00000   0.00000   1.88728
    A7        1.97927   0.00000  -0.00003   0.00000  -0.00003   1.97924
    A8        1.90613   0.00000   0.00000  -0.00001   0.00000   1.90612
    A9        1.90970   0.00000   0.00002   0.00001   0.00003   1.90973
   A10        1.88486   0.00000  -0.00001  -0.00001  -0.00002   1.88483
   A11        1.92199   0.00000   0.00002   0.00001   0.00003   1.92202
   A12        1.85776   0.00000   0.00000   0.00000   0.00000   1.85776
   A13        2.30632  -0.00001   0.00000  -0.00002  -0.00002   2.30630
   A14        2.14568   0.00000   0.00000   0.00001   0.00001   2.14569
   A15        1.83071   0.00000   0.00000   0.00001   0.00001   1.83072
   A16        1.91810   0.00000   0.00000   0.00000   0.00000   1.91810
   A17        2.24049   0.00000   0.00000  -0.00001   0.00000   2.24049
   A18        2.12457   0.00000   0.00000   0.00001   0.00001   2.12457
   A19        1.89540   0.00000   0.00000  -0.00001  -0.00001   1.89539
   A20        2.19119   0.00000   0.00000   0.00001   0.00001   2.19120
   A21        2.19658   0.00000   0.00000   0.00000   0.00000   2.19658
   A22        1.92252   0.00000  -0.00001   0.00000   0.00000   1.92252
   A23        2.16193   0.00000   0.00000   0.00000   0.00000   2.16193
   A24        2.19873   0.00000   0.00001   0.00000   0.00000   2.19873
   A25        1.85804   0.00000   0.00000   0.00000   0.00000   1.85804
   A26        2.21575   0.00001   0.00006   0.00003   0.00009   2.21584
   A27        2.20541  -0.00001  -0.00006  -0.00005  -0.00010   2.20531
   A28        1.93928   0.00000   0.00000   0.00000   0.00001   1.93929
   A29        1.93533   0.00000   0.00001  -0.00001   0.00000   1.93533
   A30        1.93065   0.00000  -0.00001   0.00000  -0.00001   1.93064
   A31        1.89108   0.00000   0.00000   0.00000   0.00000   1.89108
   A32        1.88216   0.00000   0.00000   0.00000   0.00000   1.88216
   A33        1.88339   0.00000  -0.00001   0.00000   0.00000   1.88338
   A34        1.97288   0.00000   0.00003  -0.00001   0.00002   1.97290
   A35        1.91443   0.00000  -0.00001   0.00000   0.00000   1.91442
   A36        1.91228   0.00000   0.00000   0.00000   0.00000   1.91228
   A37        1.89347   0.00000  -0.00001   0.00000  -0.00001   1.89346
   A38        1.89515   0.00000  -0.00001   0.00000  -0.00001   1.89514
   A39        1.87286   0.00000   0.00000   0.00000   0.00000   1.87286
   A40        1.93172   0.00000   0.00003  -0.00001   0.00002   1.93174
   A41        1.93761   0.00000   0.00001  -0.00001   0.00000   1.93761
   A42        1.90449   0.00000  -0.00002   0.00001  -0.00001   1.90448
   A43        1.90586   0.00000   0.00000   0.00000   0.00000   1.90585
   A44        1.89120   0.00000  -0.00001   0.00001  -0.00001   1.89119
   A45        1.89195   0.00000  -0.00001   0.00001   0.00000   1.89194
   A46        2.14475   0.00000   0.00000   0.00000   0.00000   2.14474
   A47        2.00889   0.00000   0.00001  -0.00001   0.00000   2.00889
   A48        2.12859   0.00000  -0.00001   0.00001   0.00000   2.12859
   A49        1.91281   0.00000   0.00000   0.00002   0.00001   1.91283
   A50        1.93995   0.00000   0.00000   0.00000   0.00000   1.93995
   A51        1.92277   0.00000   0.00001   0.00000   0.00001   1.92278
   A52        1.94184   0.00000   0.00001   0.00000   0.00001   1.94184
   A53        1.87899   0.00000   0.00000   0.00000   0.00000   1.87899
   A54        1.89208   0.00000  -0.00001   0.00000   0.00000   1.89208
   A55        1.88617   0.00000  -0.00001   0.00000  -0.00001   1.88617
   A56        1.97426   0.00000   0.00000   0.00001   0.00000   1.97427
   A57        1.90362   0.00000   0.00001  -0.00001   0.00000   1.90362
   A58        1.90611   0.00000   0.00001   0.00000   0.00001   1.90611
   A59        1.91041   0.00000   0.00000   0.00000   0.00000   1.91041
   A60        1.90921   0.00000  -0.00001   0.00001  -0.00001   1.90920
   A61        1.85652   0.00000   0.00000   0.00000  -0.00001   1.85652
   A62        2.31167   0.00000   0.00002   0.00000   0.00002   2.31169
   A63        2.14426   0.00000  -0.00002   0.00001  -0.00001   2.14425
   A64        1.82716   0.00000   0.00001  -0.00001   0.00000   1.82716
   A65        1.91147   0.00000  -0.00001   0.00001   0.00001   1.91148
   A66        2.24959   0.00000   0.00001  -0.00001   0.00001   2.24960
   A67        2.12180   0.00000  -0.00001   0.00000  -0.00001   2.12179
   A68        1.90727   0.00000  -0.00001   0.00001   0.00000   1.90727
   A69        2.18999   0.00000   0.00000   0.00000  -0.00001   2.18998
   A70        2.18582   0.00000   0.00001   0.00000   0.00001   2.18583
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   D142       3.12402   0.00000  -0.00005   0.00002  -0.00003   3.12399
   D143      -0.07249   0.00000   0.00034   0.00015   0.00049  -0.07200
   D144       0.00267   0.00000  -0.00003  -0.00002  -0.00006   0.00262
   D145      -3.13654   0.00000   0.00001  -0.00004  -0.00003  -3.13657
   D146      -3.14065   0.00000  -0.00005   0.00001  -0.00004  -3.14069
   D147       0.00332   0.00000  -0.00001  -0.00001  -0.00002   0.00331
   D148      -0.00037   0.00000   0.00007   0.00001   0.00008  -0.00029
   D149      -3.08632   0.00000  -0.00031  -0.00012  -0.00043  -3.08675
   D150       3.13888   0.00000   0.00003   0.00003   0.00006   3.13894
   D151       0.05293   0.00000  -0.00035  -0.00011  -0.00045   0.05247
   D152      -1.41095   0.00000  -0.00015   0.00000  -0.00015  -1.41109
   D153       0.49126   0.00000  -0.00026   0.00010  -0.00016   0.49110
   D154       1.78987   0.00000  -0.00031   0.00006  -0.00025   1.78962
   D155       3.08856   0.00000  -0.00036  -0.00013  -0.00048   3.08807
   D156       1.66513   0.00001   0.00031   0.00016   0.00046   1.66560
   D157      -2.71585   0.00000   0.00019   0.00025   0.00045  -2.71540
   D158      -1.41723   0.00000   0.00014   0.00022   0.00036  -1.41687
   D159      -0.11854   0.00000   0.00009   0.00003   0.00012  -0.11842
   D160       1.89703  -0.00001  -0.00006   0.00017   0.00011   1.89714
   D161      -0.00717   0.00000   0.00006   0.00008   0.00014  -0.00703
   D162      -1.30795   0.00000   0.00011   0.00013   0.00024  -1.30772
   D163      -2.61026   0.00000   0.00015   0.00031   0.00046  -2.60981
   D164      -0.44934   0.00000  -0.00010   0.00003  -0.00007  -0.44941
   D165      -2.35354   0.00000   0.00002  -0.00006  -0.00004  -2.35359
   D166       2.62886   0.00000   0.00007  -0.00001   0.00006   2.62892
   D167       1.32655   0.00001   0.00011   0.00017   0.00028   1.32683
   D168       0.89924   0.00000  -0.00002  -0.00002  -0.00005   0.89919
   D169      -2.26050   0.00000  -0.00008   0.00007  -0.00001  -2.26050
   D170       0.03262   0.00000  -0.00016   0.00008  -0.00008   0.03253
   D171      -3.12322   0.00000   0.00000  -0.00008  -0.00008  -3.12330
   D172      -3.09181   0.00000  -0.00011  -0.00001  -0.00012  -3.09194
   D173       0.03553   0.00000   0.00005  -0.00017  -0.00011   0.03542
   D174      -1.12446   0.00000   0.00011   0.00006   0.00017  -1.12430
   D175       0.91691   0.00000   0.00010   0.00006   0.00016   0.91706
   D176       3.04380   0.00000   0.00011   0.00004   0.00015   3.04396
   D177       1.99999   0.00000   0.00006   0.00015   0.00020   2.00020
   D178      -2.24182   0.00000   0.00005   0.00015   0.00020  -2.24163
   D179      -0.11492   0.00000   0.00006   0.00013   0.00019  -0.11473
   D180       0.25892   0.00000   0.00093  -0.00312  -0.00219   0.25673
   D181       2.92287   0.00000   0.00021  -0.00008   0.00013   2.92300
   D182       1.28140   0.00000   0.00015  -0.00008   0.00007   1.28146
   D183      -1.74976   0.00000   0.00023  -0.00005   0.00017  -1.74959
   D184      -0.24356   0.00000   0.00016   0.00003   0.00019  -0.24337
   D185      -1.77085   0.00000   0.00011   0.00004   0.00015  -1.77070
   D186       0.26300   0.00000   0.00012   0.00006   0.00018   0.26318
   D187       2.33018   0.00000   0.00008   0.00009   0.00017   2.33036
   D188       1.38497   0.00000  -0.00005   0.00019   0.00014   1.38511
   D189      -2.86436   0.00000  -0.00005   0.00022   0.00017  -2.86418
   D190      -0.79718   0.00001  -0.00008   0.00025   0.00016  -0.79701
   D191       0.78002   0.00000   0.00010  -0.00015  -0.00005   0.77996
   D192      -2.40217   0.00000   0.00008  -0.00018  -0.00010  -2.40227
   D193      -1.28344   0.00000   0.00004  -0.00016  -0.00012  -1.28356
   D194       1.81756   0.00000   0.00003  -0.00020  -0.00017   1.81739
   D195       2.95012   0.00000   0.00015  -0.00020  -0.00005   2.95007
   D196      -0.23206   0.00000   0.00013  -0.00023  -0.00010  -0.23216
   D197       1.27507   0.00000  -0.00001   0.00030   0.00030   1.27537
   D198      -1.82321   0.00000   0.00001   0.00033   0.00035  -1.82286
   D199      -0.00430   0.00000   0.00014  -0.00005   0.00009  -0.00421
   D200      -2.96681   0.00000   0.00005  -0.00005   0.00000  -2.96682
   D201       3.09591   0.00000   0.00012  -0.00008   0.00004   3.09595
   D202       0.13340   0.00000   0.00003  -0.00008  -0.00005   0.13334
   D203       1.94569   0.00000  -0.00012  -0.00035  -0.00047   1.94523
   D204      -2.74102   0.00000  -0.00016  -0.00032  -0.00048  -2.74150
   D205       0.25598   0.00000  -0.00004  -0.00027  -0.00031   0.25567
   D206      -1.23007   0.00000  -0.00009  -0.00013  -0.00022  -1.23028
   D207      -2.28397   0.00000   0.00028   0.00028   0.00057  -2.28341
   D208      -0.19445   0.00000   0.00027   0.00028   0.00055  -0.19390
   D209       1.88458   0.00000   0.00024   0.00029   0.00053   1.88511
   D210       1.03483   0.00000   0.00019   0.00028   0.00048   1.03531
   D211       3.12436   0.00000   0.00018   0.00028   0.00046   3.12481
   D212      -1.07980   0.00000   0.00015   0.00029   0.00044  -1.07936
         Item               Value     Threshold  Converged?
 Maximum Force            0.000012     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.002095     0.001800     NO 
 RMS     Displacement     0.000403     0.001200     YES
 Predicted change in Energy=-3.127390D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.597119    3.272136   -2.263669
      2          6           0        4.066647    1.948708   -2.877897
      3          6           0        2.668357    1.607126   -2.443608
      4          6           0        2.170673    0.635594   -1.586897
      5          7           0        1.540894    2.332122   -2.860812
      6          6           0        0.426543    1.793151   -2.261756
      7          7           0        0.776018    0.762945   -1.478293
      8          6           0        5.404879    0.790131    0.714515
      9          6           0        5.903022   -0.362619    1.613064
     10          6           0        5.289813   -1.736231    1.234094
     11          6           0        3.776242   -1.701955    1.362505
     12          8           0        3.187516   -1.395265    2.432877
     13          8           0        3.094461   -1.972847    0.218839
     14          6           0        0.095602    4.812017    3.067848
     15          6           0       -0.541574    3.677401    3.899305
     16          6           0       -0.797596    2.428442    3.097133
     17          6           0       -0.357276    2.010070    1.850798
     18          7           0       -1.603288    1.375557    3.562230
     19          6           0       -1.634575    0.377200    2.618511
     20          7           0       -0.885844    0.740827    1.568407
     21          6           0       -4.382549    4.140756   -0.944191
     22          6           0       -4.802441    2.937493   -1.816443
     23          6           0       -3.852188    1.781821   -1.664686
     24          6           0       -2.777661    1.599741   -0.811531
     25          7           0       -3.909709    0.601652   -2.426183
     26          6           0       -2.894172   -0.235468   -2.027234
     27          7           0       -2.195192    0.349535   -1.048869
     28          1           0        5.622683    3.463055   -2.601068
     29          1           0        4.601048    3.217150   -1.169408
     30          1           0        3.982664    4.132685   -2.560467
     31          1           0        4.724001    1.124569   -2.580868
     32          1           0        4.118271    2.008219   -3.975142
     33          1           0        2.712808   -0.132859   -1.059141
     34          1           0        1.549277    3.116334   -3.500316
     35          1           0       -0.574796    2.159377   -2.416592
     36          1           0        4.321541    0.932215    0.818005
     37          1           0        5.627898    0.587481   -0.342507
     38          1           0        5.895495    1.733392    0.988266
     39          1           0        6.996889   -0.438747    1.545037
     40          1           0        5.655379   -0.145952    2.659729
     41          1           0        5.558035   -2.017010    0.210277
     42          1           0        5.677561   -2.503932    1.916959
     43          1           0        1.067098    4.506489    2.660307
     44          1           0        0.261426    5.693741    3.696627
     45          1           0       -0.553079    5.106239    2.233424
     46          1           0        0.117631    3.439529    4.747517
     47          1           0       -1.488207    4.033722    4.332621
     48          1           0        0.305264    2.510710    1.164254
     49          1           0       -2.076167    1.348606    4.456958
     50          1           0       -2.182397   -0.551167    2.693690
     51          1           0       -4.374061    3.874734    0.119690
     52          1           0       -3.384172    4.501986   -1.219667
     53          1           0       -5.088212    4.968350   -1.075382
     54          1           0       -4.848871    3.248634   -2.870769
     55          1           0       -5.820133    2.624837   -1.539045
     56          1           0       -2.401384    2.261051   -0.051295
     57          1           0       -4.586566    0.399829   -3.151473
     58          1           0       -2.682677   -1.210701   -2.432644
     59          8           0        0.793084   -1.392673    0.750664
     60          1           0        0.946963   -1.132740    1.684460
     61          1           0        2.005940   -1.769600    0.374045
     62          6           0       -3.255384   -3.227221    1.090448
     63          8           0       -2.775416   -2.291422    1.784860
     64          7           0       -2.455499   -4.085944    0.371116
     65          6           0       -0.997545   -4.005343    0.387823
     66          6           0       -0.405338   -3.323283   -0.852522
     67          8           0       -0.910519   -2.243819   -1.314233
     68          7           0        0.694199   -3.901774   -1.383561
     69          1           0       -0.699061   -3.375932    1.233841
     70          1           0       -0.571986   -5.006751    0.527968
     71          1           0       -2.894775   -4.810923   -0.182985
     72          1           0        1.060105   -4.736471   -0.937078
     73          6           0        1.523647   -3.284630   -2.434111
     74          1           0        1.699640   -4.000804   -3.244236
     75          1           0        0.992386   -2.415330   -2.825955
     76          1           0        2.478170   -2.961345   -2.003934
     77          6           0       -4.751550   -3.486968    1.017557
     78          1           0       -5.112080   -3.781053    2.010093
     79          1           0       -5.264504   -2.558423    0.746070
     80          1           0       -5.022047   -4.269359    0.300447
     81         29           0       -0.552870   -0.369602   -0.148516
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0939506      0.0734798      0.0624711
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5140.4590717037 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33903 LenP2D=  122871.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000039    0.000021    0.000034 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47930390     A.U. after   10 cycles
            NFock= 10  Conv=0.50D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33903 LenP2D=  122871.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000541    0.000002053   -0.000000543
      3        6           0.000001173   -0.000006145    0.000001164
      4        6           0.000000568    0.000003649   -0.000006933
      5        7          -0.000001814    0.000002319   -0.000001018
      6        6           0.000002002   -0.000000692    0.000003444
      7        7          -0.000012151   -0.000003703    0.000009327
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000196    0.000000221    0.000000246
     10        6          -0.000000395    0.000000426   -0.000001652
     11        6           0.000001013    0.000001577    0.000000874
     12        8           0.000000885   -0.000000480   -0.000001823
     13        8          -0.000003196   -0.000002091    0.000001279
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000000968    0.000000205   -0.000001305
     16        6           0.000003319    0.000001692    0.000002028
     17        6           0.000000764   -0.000002483   -0.000003734
     18        7          -0.000000342   -0.000002321   -0.000001784
     19        6           0.000004472   -0.000002698    0.000001234
     20        7          -0.000010525    0.000011486   -0.000005568
     21        6           0.000000000    0.000000000    0.000000000
     22        6          -0.000001139   -0.000000571   -0.000000302
     23        6          -0.000002031   -0.000001940   -0.000000706
     24        6          -0.000000244   -0.000000375   -0.000001761
     25        7          -0.000002858    0.000000170    0.000000619
     26        6           0.000006469   -0.000000911   -0.000001384
     27        7           0.000002011    0.000006949    0.000002749
     28        1           0.000000314   -0.000000132   -0.000000270
     29        1           0.000000176    0.000000256   -0.000000427
     30        1          -0.000000280   -0.000000535   -0.000000333
     31        1          -0.000000096   -0.000000008    0.000001688
     32        1          -0.000000206    0.000000774    0.000000329
     33        1          -0.000001617   -0.000000589    0.000001587
     34        1           0.000000521   -0.000000066    0.000000583
     35        1           0.000000601    0.000000101   -0.000000636
     36        1          -0.000000088   -0.000000069   -0.000000281
     37        1           0.000000325    0.000000331    0.000000426
     38        1          -0.000000021   -0.000000305    0.000000012
     39        1          -0.000000001   -0.000000238    0.000000493
     40        1          -0.000000636    0.000000028    0.000000202
     41        1          -0.000000430   -0.000000222   -0.000000110
     42        1           0.000000558   -0.000000515    0.000000046
     43        1           0.000000313    0.000000146   -0.000000169
     44        1           0.000000331    0.000000386    0.000000167
     45        1           0.000000200    0.000000143    0.000000148
     46        1           0.000000591    0.000000347    0.000000463
     47        1           0.000000285   -0.000000765   -0.000000033
     48        1          -0.000001673    0.000001076    0.000000503
     49        1           0.000000528    0.000000501   -0.000000046
     50        1          -0.000003295    0.000002515    0.000001603
     51        1           0.000000107   -0.000000114    0.000000334
     52        1          -0.000000384   -0.000000209    0.000000440
     53        1           0.000000044   -0.000000028    0.000000400
     54        1           0.000001440    0.000001560    0.000000130
     55        1           0.000000305   -0.000000036    0.000001771
     56        1          -0.000001378   -0.000001296   -0.000000805
     57        1          -0.000000023   -0.000000051   -0.000000161
     58        1          -0.000001179   -0.000000110    0.000000817
     59        8           0.000004219   -0.000000698    0.000005459
     60        1          -0.000004816    0.000002912    0.000000297
     61        1           0.000000012   -0.000004091    0.000001831
     62        6           0.000004771    0.000007251    0.000007698
     63        8          -0.000006769   -0.000004191   -0.000005775
     64        7           0.000002611   -0.000008399   -0.000010518
     65        6          -0.000002730    0.000006764    0.000013333
     66        6          -0.000009893    0.000003601    0.000002293
     67        8           0.000014473   -0.000007862   -0.000005833
     68        7           0.000003054   -0.000003517    0.000000277
     69        1           0.000004885    0.000002543   -0.000003491
     70        1           0.000002337    0.000000490   -0.000004199
     71        1          -0.000000856    0.000002916    0.000003472
     72        1          -0.000002113   -0.000000801    0.000000742
     73        6           0.000002126   -0.000000961    0.000002847
     74        1          -0.000001107    0.000000847   -0.000000304
     75        1           0.000000066    0.000000330   -0.000000729
     76        1          -0.000000323    0.000001045   -0.000001408
     77        6           0.000000081    0.000005333    0.000003540
     78        1          -0.000000750   -0.000001556   -0.000000830
     79        1           0.000000581   -0.000000787   -0.000001666
     80        1          -0.000000455   -0.000000964   -0.000001050
     81       29           0.000009271   -0.000009115   -0.000005664
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014473 RMS     0.000003208

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000009816 RMS     0.000001835
 Search for a local minimum.
 Step number  50 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   35   36   37   38   39
                                                     40   41   42   43   44
                                                     45   46   47   48   49
                                                     50
 DE= -1.80D-07 DEPred=-3.13D-08 R= 5.77D+00
 Trust test= 5.77D+00 RLast= 5.34D-03 DXMaxT set to 2.04D+00
 ITU=  0  0  0  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00009   0.00077   0.00120   0.00189   0.00225
     Eigenvalues ---    0.00230   0.00230   0.00232   0.00276   0.00318
     Eigenvalues ---    0.00363   0.00485   0.00545   0.00580   0.00704
     Eigenvalues ---    0.00770   0.00894   0.01064   0.01114   0.01180
     Eigenvalues ---    0.01354   0.01390   0.01468   0.01501   0.01657
     Eigenvalues ---    0.01748   0.01821   0.01850   0.01866   0.01906
     Eigenvalues ---    0.01976   0.02055   0.02063   0.02147   0.02175
     Eigenvalues ---    0.02262   0.02272   0.02341   0.02405   0.02416
     Eigenvalues ---    0.02614   0.02733   0.02888   0.03454   0.03525
     Eigenvalues ---    0.03640   0.03816   0.03959   0.04061   0.04134
     Eigenvalues ---    0.04203   0.04303   0.04410   0.04626   0.04764
     Eigenvalues ---    0.04935   0.05243   0.05339   0.05373   0.05382
     Eigenvalues ---    0.05382   0.05383   0.05410   0.05423   0.05480
     Eigenvalues ---    0.05519   0.05523   0.05527   0.05532   0.05723
     Eigenvalues ---    0.05991   0.06840   0.07011   0.07277   0.07469
     Eigenvalues ---    0.07492   0.07549   0.07694   0.08156   0.08323
     Eigenvalues ---    0.08767   0.09062   0.09227   0.09450   0.09474
     Eigenvalues ---    0.09528   0.10573   0.10636   0.11734   0.12141
     Eigenvalues ---    0.12400   0.12601   0.12802   0.12821   0.12982
     Eigenvalues ---    0.13073   0.13344   0.13560   0.14504   0.15700
     Eigenvalues ---    0.15893   0.15920   0.15973   0.15979   0.15988
     Eigenvalues ---    0.15991   0.15995   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16002
     Eigenvalues ---    0.16003   0.16004   0.16005   0.16007   0.16010
     Eigenvalues ---    0.16017   0.16019   0.16030   0.16041   0.16051
     Eigenvalues ---    0.16078   0.16246   0.16320   0.16453   0.16721
     Eigenvalues ---    0.17098   0.17865   0.18657   0.19862   0.21049
     Eigenvalues ---    0.21294   0.21739   0.22080   0.22334   0.22675
     Eigenvalues ---    0.22806   0.22874   0.23105   0.23507   0.23727
     Eigenvalues ---    0.23966   0.24266   0.24407   0.24886   0.24937
     Eigenvalues ---    0.25493   0.25882   0.26366   0.27002   0.27453
     Eigenvalues ---    0.27870   0.28078   0.28098   0.28213   0.29580
     Eigenvalues ---    0.30032   0.30409   0.30991   0.31468   0.31637
     Eigenvalues ---    0.31770   0.33605   0.33658   0.33660   0.33668
     Eigenvalues ---    0.33672   0.33817   0.33838   0.33863   0.33897
     Eigenvalues ---    0.33914   0.33969   0.33983   0.33998   0.34032
     Eigenvalues ---    0.34050   0.34067   0.34089   0.34100   0.34128
     Eigenvalues ---    0.34167   0.34170   0.34179   0.34191   0.34216
     Eigenvalues ---    0.34237   0.34241   0.34251   0.34310   0.34652
     Eigenvalues ---    0.34770   0.35423   0.36076   0.36305   0.36328
     Eigenvalues ---    0.36366   0.36391   0.36491   0.36718   0.39250
     Eigenvalues ---    0.39373   0.40281   0.42368   0.42512   0.42778
     Eigenvalues ---    0.45162   0.45190   0.45389   0.45529   0.45587
     Eigenvalues ---    0.45594   0.45667   0.45775   0.47620   0.48571
     Eigenvalues ---    0.49187   0.49459   0.51275   0.53398   0.54890
     Eigenvalues ---    0.54926   0.55102   0.55516   0.72346   0.78228
     Eigenvalues ---    0.793511000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   8.97D-05 Eigenvector:
                         D180       D44       D39       R68       D38
   1                    0.57815  -0.54998  -0.51115  -0.15955   0.05919
                          D36       D40       D37      D157      D163
   1                    0.05812   0.05713   0.05413  -0.04827  -0.04766
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    50   49   48   47   46
 RFO step:  Lambda=-4.37345918D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.70316   -0.66363   -0.26024    0.23742   -0.01670
 Iteration  1 RMS(Cart)=  0.00040774 RMS(Int)=  0.00000020
 Iteration  2 RMS(Cart)=  0.00000037 RMS(Int)=  0.00000013
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00000   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00000   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00000   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00000   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00000   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00000   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00000   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00000   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00000   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00000   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00000   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00000   0.00000   0.00000   0.00000  -0.89220
    R1        2.93373   0.00000  -0.00001   0.00000  -0.00001   2.93372
    R2        2.07188   0.00000   0.00000   0.00000   0.00000   2.07188
    R3        2.07048   0.00000   0.00000   0.00000   0.00000   2.07048
    R4        2.07542   0.00000   0.00000   0.00000   0.00000   2.07542
    R5        2.84120   0.00000   0.00000   0.00000   0.00000   2.84120
    R6        2.06970   0.00000   0.00000   0.00000   0.00000   2.06970
    R7        2.07883   0.00000   0.00000   0.00000   0.00000   2.07883
    R8        2.62224   0.00000   0.00000   0.00000   0.00000   2.62224
    R9        2.65293   0.00000  -0.00001   0.00000  -0.00001   2.65292
   R10        2.65443   0.00000  -0.00001   0.00001   0.00000   2.65443
   R11        2.03789   0.00000   0.00000   0.00000   0.00000   2.03789
   R12        2.59873   0.00000   0.00000   0.00000   0.00000   2.59873
   R13        1.91229   0.00000   0.00000   0.00000   0.00000   1.91229
   R14        2.53341   0.00000   0.00000   0.00000   0.00000   2.53341
   R15        2.03598   0.00000   0.00000   0.00000   0.00000   2.03598
   R16        4.14747   0.00000   0.00007  -0.00001   0.00006   4.14753
   R17        2.91800   0.00000   0.00000   0.00000   0.00000   2.91800
   R18        2.07399   0.00000   0.00000   0.00000   0.00000   2.07399
   R19        2.07707   0.00000   0.00000   0.00000   0.00000   2.07707
   R20        2.07473   0.00000   0.00000   0.00000   0.00000   2.07473
   R21        2.93148   0.00000   0.00000   0.00000   0.00000   2.93149
   R22        2.07609   0.00000   0.00000   0.00000   0.00000   2.07609
   R23        2.07335   0.00000   0.00000   0.00000   0.00000   2.07335
   R24        2.87124   0.00000  -0.00001   0.00001   0.00000   2.87124
   R25        2.06921   0.00000   0.00000   0.00000   0.00000   2.06921
   R26        2.07528   0.00000   0.00000   0.00000   0.00000   2.07527
   R27        2.38012   0.00000   0.00000   0.00000   0.00000   2.38012
   R28        2.56765   0.00000   0.00000  -0.00001  -0.00001   2.56764
   R29        2.11301   0.00000   0.00000   0.00004   0.00004   2.11305
   R30        2.91819   0.00000  -0.00001   0.00000   0.00000   2.91818
   R31        2.07288   0.00000   0.00000   0.00000   0.00000   2.07288
   R32        2.07035   0.00000   0.00000   0.00000   0.00000   2.07035
   R33        2.07321   0.00000   0.00000   0.00000   0.00000   2.07321
   R34        2.84649   0.00000   0.00000   0.00000   0.00000   2.84649
   R35        2.07921   0.00000   0.00000   0.00000   0.00000   2.07921
   R36        2.07942   0.00000   0.00000   0.00000   0.00000   2.07942
   R37        2.62003   0.00000   0.00000   0.00000   0.00000   2.62003
   R38        2.65506   0.00000   0.00000   0.00000   0.00000   2.65506
   R39        2.65243   0.00000   0.00000   0.00000   0.00000   2.65243
   R40        2.03612   0.00000   0.00000   0.00000   0.00000   2.03612
   R41        2.59678   0.00000   0.00001   0.00000   0.00000   2.59678
   R42        1.91309   0.00000   0.00000   0.00000   0.00000   1.91309
   R43        2.53219   0.00000  -0.00001   0.00000   0.00000   2.53219
   R44        2.04198   0.00000   0.00000   0.00000   0.00000   2.04198
   R45        3.91486  -0.00001  -0.00005  -0.00002  -0.00007   3.91479
   R46        2.91837   0.00000   0.00000   0.00000   0.00000   2.91837
   R47        2.07240   0.00000   0.00000   0.00000   0.00000   2.07241
   R48        2.07279   0.00000   0.00000   0.00000   0.00000   2.07279
   R49        2.07016   0.00000   0.00000   0.00000   0.00000   2.07016
   R50        2.84188   0.00000   0.00000   0.00000   0.00000   2.84188
   R51        2.07919   0.00000   0.00000   0.00000   0.00000   2.07918
   R52        2.07904   0.00000   0.00000   0.00000   0.00000   2.07905
   R53        2.61550   0.00000   0.00000   0.00000   0.00000   2.61550
   R54        2.65638   0.00000  -0.00001   0.00000  -0.00001   2.65638
   R55        2.64468   0.00000   0.00001   0.00000   0.00001   2.64469
   R56        2.03255   0.00000   0.00000   0.00000   0.00000   2.03255
   R57        2.59880   0.00000   0.00000  -0.00001   0.00000   2.59880
   R58        1.91312   0.00000   0.00000   0.00000   0.00000   1.91312
   R59        2.52687   0.00000  -0.00001   0.00001  -0.00001   2.52686
   R60        2.03544   0.00000   0.00000   0.00000   0.00000   2.03544
   R61        3.79125   0.00000  -0.00007   0.00000  -0.00007   3.79119
   R62        1.85465   0.00000   0.00000   0.00000   0.00000   1.85465
   R63        2.50339   0.00000   0.00002  -0.00007  -0.00005   2.50335
   R64        3.61861   0.00000  -0.00001   0.00000   0.00000   3.61861
   R65        2.38158   0.00000  -0.00002   0.00001  -0.00001   2.38157
   R66        2.60114   0.00000   0.00002   0.00000   0.00002   2.60116
   R67        2.87294   0.00000   0.00002  -0.00001   0.00001   2.87295
   R68        6.64664   0.00000  -0.00035   0.00012  -0.00023   6.64641
   R69        2.75952   0.00000  -0.00004   0.00000  -0.00003   2.75949
   R70        1.91375   0.00000   0.00000   0.00000   0.00000   1.91375
   R71        2.89959   0.00001   0.00002   0.00001   0.00003   2.89962
   R72        2.07095  -0.00001   0.00001  -0.00001   0.00000   2.07095
   R73        2.07316   0.00000   0.00000   0.00000   0.00000   2.07316
   R74        2.41532   0.00001  -0.00001   0.00001  -0.00001   2.41531
   R75        2.55332   0.00000   0.00001   0.00000   0.00000   2.55332
   R76        4.22534   0.00000   0.00015   0.00005   0.00019   4.22554
   R77        1.91782   0.00000   0.00000   0.00000   0.00000   1.91782
   R78        2.78535   0.00000   0.00000   0.00000   0.00000   2.78535
   R79        2.07025   0.00000   0.00000   0.00000   0.00000   2.07025
   R80        2.06271   0.00000   0.00000   0.00000   0.00000   2.06271
   R81        2.07068   0.00000   0.00000   0.00000   0.00000   2.07067
   R82        2.07147   0.00000   0.00000   0.00000   0.00000   2.07146
   R83        2.06925   0.00000   0.00000   0.00000   0.00001   2.06925
   R84        2.06970   0.00000   0.00000   0.00000   0.00000   2.06970
    A1        1.92443   0.00000   0.00001   0.00000   0.00001   1.92444
    A2        1.93220   0.00000   0.00000   0.00000   0.00000   1.93220
    A3        1.94966   0.00000   0.00001   0.00000   0.00002   1.94967
    A4        1.88886   0.00000  -0.00001   0.00000   0.00000   1.88886
    A5        1.87940   0.00000  -0.00002   0.00000  -0.00002   1.87938
    A6        1.88728   0.00000   0.00000   0.00000   0.00000   1.88728
    A7        1.97924   0.00000  -0.00002   0.00002   0.00000   1.97923
    A8        1.90612   0.00000  -0.00001   0.00000  -0.00001   1.90612
    A9        1.90973   0.00000   0.00002  -0.00001   0.00001   1.90974
   A10        1.88483   0.00000  -0.00002   0.00000  -0.00002   1.88481
   A11        1.92202   0.00000   0.00002  -0.00001   0.00002   1.92204
   A12        1.85776   0.00000   0.00000   0.00000   0.00000   1.85777
   A13        2.30630   0.00000  -0.00002  -0.00001  -0.00003   2.30627
   A14        2.14569   0.00000   0.00001   0.00002   0.00003   2.14572
   A15        1.83072   0.00000   0.00001   0.00000   0.00000   1.83072
   A16        1.91810   0.00000   0.00000   0.00000   0.00000   1.91810
   A17        2.24049   0.00000  -0.00001   0.00000  -0.00001   2.24048
   A18        2.12457   0.00000   0.00001   0.00000   0.00001   2.12459
   A19        1.89539   0.00000  -0.00001   0.00001   0.00000   1.89539
   A20        2.19120   0.00000   0.00001   0.00000   0.00001   2.19121
   A21        2.19658   0.00000   0.00000  -0.00001  -0.00001   2.19657
   A22        1.92252   0.00000   0.00001  -0.00001   0.00000   1.92252
   A23        2.16193   0.00000  -0.00001   0.00000   0.00000   2.16192
   A24        2.19873   0.00000   0.00000   0.00000   0.00000   2.19874
   A25        1.85804   0.00000   0.00000   0.00000   0.00000   1.85804
   A26        2.21584   0.00001   0.00005   0.00002   0.00007   2.21591
   A27        2.20531  -0.00001  -0.00004  -0.00002  -0.00006   2.20525
   A28        1.93929   0.00000   0.00001   0.00000   0.00001   1.93930
   A29        1.93533   0.00000   0.00000   0.00000   0.00000   1.93533
   A30        1.93064   0.00000   0.00000   0.00000   0.00000   1.93064
   A31        1.89108   0.00000   0.00000   0.00000  -0.00001   1.89108
   A32        1.88216   0.00000   0.00000   0.00000   0.00000   1.88217
   A33        1.88338   0.00000   0.00000   0.00000   0.00000   1.88338
   A34        1.97290   0.00000   0.00001   0.00000   0.00001   1.97291
   A35        1.91442   0.00000   0.00000   0.00000  -0.00001   1.91442
   A36        1.91228   0.00000   0.00000   0.00001   0.00001   1.91229
   A37        1.89346   0.00000  -0.00001   0.00000  -0.00001   1.89346
   A38        1.89514   0.00000   0.00000   0.00000   0.00000   1.89514
   A39        1.87286   0.00000   0.00000   0.00000  -0.00001   1.87285
   A40        1.93174   0.00000   0.00002   0.00000   0.00002   1.93176
   A41        1.93761   0.00000   0.00000   0.00000  -0.00001   1.93761
   A42        1.90448   0.00000  -0.00001   0.00000  -0.00001   1.90447
   A43        1.90585   0.00000   0.00000   0.00001   0.00001   1.90586
   A44        1.89119   0.00000  -0.00001   0.00000  -0.00001   1.89118
   A45        1.89194   0.00000   0.00000   0.00000   0.00001   1.89195
   A46        2.14474   0.00000   0.00000   0.00000   0.00000   2.14475
   A47        2.00889   0.00000   0.00000   0.00001   0.00001   2.00890
   A48        2.12859   0.00000   0.00000  -0.00001  -0.00001   2.12858
   A49        1.91283   0.00000   0.00001  -0.00002   0.00000   1.91283
   A50        1.93995   0.00000   0.00000   0.00000   0.00000   1.93995
   A51        1.92278   0.00000   0.00000   0.00000   0.00000   1.92278
   A52        1.94184   0.00000   0.00000   0.00000   0.00000   1.94184
   A53        1.87899   0.00000   0.00000   0.00000   0.00001   1.87900
   A54        1.89208   0.00000   0.00000   0.00000   0.00000   1.89207
   A55        1.88617   0.00000  -0.00001   0.00000   0.00000   1.88617
   A56        1.97427   0.00000   0.00001   0.00000   0.00001   1.97428
   A57        1.90362   0.00000   0.00000   0.00000   0.00000   1.90363
   A58        1.90611   0.00000   0.00000   0.00000   0.00000   1.90611
   A59        1.91041   0.00000   0.00000  -0.00001  -0.00001   1.91040
   A60        1.90920   0.00000   0.00000   0.00000   0.00000   1.90920
   A61        1.85652   0.00000  -0.00001   0.00000  -0.00001   1.85651
   A62        2.31169   0.00000   0.00001  -0.00001   0.00000   2.31169
   A63        2.14425   0.00000   0.00000   0.00000  -0.00001   2.14424
   A64        1.82716   0.00000   0.00000   0.00001   0.00000   1.82716
   A65        1.91148   0.00000   0.00000  -0.00001  -0.00001   1.91147
   A66        2.24960   0.00000   0.00001   0.00000   0.00001   2.24961
   A67        2.12179   0.00000  -0.00001   0.00000  -0.00001   2.12178
   A68        1.90727   0.00000   0.00000   0.00000   0.00000   1.90727
   A69        2.18998   0.00000   0.00000   0.00000   0.00000   2.18999
   A70        2.18583   0.00000   0.00000   0.00000   0.00000   2.18583
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   D144       0.00262   0.00000  -0.00001   0.00000  -0.00001   0.00261
   D145      -3.13657   0.00000   0.00001  -0.00001   0.00000  -3.13657
   D146      -3.14069   0.00000  -0.00001   0.00000  -0.00001  -3.14070
   D147       0.00331   0.00000   0.00001  -0.00001   0.00000   0.00331
   D148      -0.00029   0.00000   0.00001   0.00001   0.00002  -0.00027
   D149      -3.08675   0.00000  -0.00019  -0.00001  -0.00020  -3.08695
   D150       3.13894   0.00000  -0.00001   0.00002   0.00001   3.13894
   D151       0.05247   0.00000  -0.00021   0.00000  -0.00021   0.05226
   D152      -1.41109   0.00001  -0.00001   0.00007   0.00006  -1.41103
   D153       0.49110   0.00000  -0.00011   0.00007  -0.00004   0.49106
   D154       1.78962   0.00000  -0.00006   0.00004  -0.00002   1.78961
   D155       3.08807   0.00000  -0.00008  -0.00005  -0.00013   3.08794
   D156       1.66560   0.00001   0.00022   0.00010   0.00032   1.66592
   D157      -2.71540   0.00000   0.00012   0.00010   0.00022  -2.71518
   D158      -1.41687   0.00000   0.00018   0.00006   0.00024  -1.41663
   D159      -0.11842   0.00000   0.00015  -0.00003   0.00013  -0.11829
   D160       1.89714   0.00000  -0.00004   0.00013   0.00009   1.89723
   D161      -0.00703   0.00000   0.00007   0.00014   0.00021  -0.00682
   D162      -1.30772   0.00000   0.00001   0.00017   0.00019  -1.30753
   D163      -2.60981   0.00000   0.00004   0.00026   0.00030  -2.60951
   D164      -0.44941   0.00000  -0.00005   0.00008   0.00004  -0.44938
   D165      -2.35359   0.00000   0.00006   0.00009   0.00016  -2.35343
   D166       2.62892   0.00000   0.00000   0.00013   0.00013   2.62905
   D167       1.32683   0.00001   0.00003   0.00022   0.00025   1.32707
   D168       0.89919   0.00000  -0.00008  -0.00002  -0.00010   0.89909
   D169      -2.26050   0.00000  -0.00004  -0.00004  -0.00008  -2.26059
   D170       0.03253   0.00001   0.00003   0.00006   0.00009   0.03263
   D171      -3.12330   0.00000  -0.00010  -0.00003  -0.00013  -3.12343
   D172      -3.09194   0.00000  -0.00001   0.00008   0.00008  -3.09186
   D173       0.03542   0.00000  -0.00014  -0.00001  -0.00015   0.03527
   D174      -1.12430   0.00000   0.00002   0.00030   0.00032  -1.12398
   D175       0.91706   0.00000   0.00002   0.00030   0.00032   0.91738
   D176       3.04396   0.00000   0.00001   0.00028   0.00029   3.04425
   D177       2.00020   0.00000   0.00005   0.00028   0.00033   2.00053
   D178      -2.24163   0.00000   0.00005   0.00028   0.00033  -2.24130
   D179      -0.11473   0.00000   0.00004   0.00026   0.00031  -0.11443
   D180       0.25673   0.00000  -0.00018  -0.00093  -0.00111   0.25562
   D181       2.92300   0.00000   0.00015  -0.00002   0.00013   2.92312
   D182       1.28146   0.00000   0.00007  -0.00002   0.00005   1.28151
   D183      -1.74959   0.00000   0.00014  -0.00002   0.00012  -1.74947
   D184      -0.24337   0.00000   0.00014   0.00002   0.00016  -0.24321
   D185      -1.77070   0.00000   0.00015   0.00010   0.00025  -1.77046
   D186       0.26318   0.00000   0.00016   0.00010   0.00026   0.26345
   D187       2.33036   0.00000   0.00018   0.00010   0.00028   2.33064
   D188       1.38511   0.00000   0.00028   0.00019   0.00047   1.38559
   D189      -2.86418   0.00000   0.00029   0.00020   0.00049  -2.86370
   D190      -0.79701   0.00000   0.00031   0.00020   0.00050  -0.79651
   D191       0.77996   0.00000  -0.00005  -0.00019  -0.00024   0.77972
   D192      -2.40227   0.00000  -0.00005  -0.00018  -0.00023  -2.40250
   D193      -1.28356   0.00000  -0.00009  -0.00018  -0.00027  -1.28384
   D194       1.81739   0.00000  -0.00010  -0.00017  -0.00027   1.81713
   D195       2.95007   0.00000  -0.00005  -0.00020  -0.00026   2.94981
   D196      -0.23216   0.00000  -0.00006  -0.00019  -0.00025  -0.23241
   D197       1.27537   0.00000   0.00004   0.00025   0.00029   1.27566
   D198      -1.82286   0.00000   0.00004   0.00024   0.00028  -1.82257
   D199      -0.00421   0.00000   0.00004  -0.00006  -0.00002  -0.00423
   D200      -2.96682   0.00000  -0.00003  -0.00003  -0.00005  -2.96687
   D201       3.09595   0.00000   0.00004  -0.00005  -0.00001   3.09594
   D202       0.13334   0.00000  -0.00003  -0.00001  -0.00004   0.13330
   D203       1.94523   0.00000  -0.00013  -0.00019  -0.00032   1.94491
   D204      -2.74150   0.00000  -0.00014  -0.00015  -0.00029  -2.74179
   D205       0.25567   0.00000  -0.00008  -0.00014  -0.00022   0.25545
   D206      -1.23028   0.00000  -0.00008  -0.00009  -0.00017  -1.23046
   D207      -2.28341   0.00000   0.00017   0.00004   0.00021  -2.28320
   D208      -0.19390   0.00000   0.00016   0.00004   0.00020  -0.19370
   D209       1.88511   0.00000   0.00016   0.00005   0.00020   1.88531
   D210       1.03531   0.00000   0.00010   0.00007   0.00017   1.03548
   D211       3.12481   0.00000   0.00009   0.00008   0.00016   3.12498
   D212      -1.07936   0.00000   0.00009   0.00008   0.00017  -1.07920
         Item               Value     Threshold  Converged?
 Maximum Force            0.000010     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.002236     0.001800     NO 
 RMS     Displacement     0.000408     0.001200     YES
 Predicted change in Energy=-1.719419D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.597612    3.271924   -2.263567
      2          6           0        4.067016    1.948455   -2.877587
      3          6           0        2.668672    1.607108   -2.443285
      4          6           0        2.170844    0.635444   -1.586811
      5          7           0        1.541337    2.332455   -2.860214
      6          6           0        0.426911    1.793560   -2.261222
      7          7           0        0.776227    0.763075   -1.478052
      8          6           0        5.405038    0.789626    0.714464
      9          6           0        5.902870   -0.363115    1.613194
     10          6           0        5.289584   -1.736692    1.234217
     11          6           0        3.776005   -1.702321    1.362500
     12          8           0        3.187205   -1.395715    2.432857
     13          8           0        3.094297   -1.973007    0.218745
     14          6           0        0.096051    4.811831    3.067904
     15          6           0       -0.541470    3.677340    3.899266
     16          6           0       -0.797536    2.428394    3.097088
     17          6           0       -0.357079    2.009923    1.850833
     18          7           0       -1.603448    1.375639    3.562095
     19          6           0       -1.634705    0.377244    2.618415
     20          7           0       -0.885768    0.740737    1.568413
     21          6           0       -4.382022    4.141278   -0.944341
     22          6           0       -4.802333    2.937870   -1.816188
     23          6           0       -3.852105    1.782157   -1.664584
     24          6           0       -2.777488    1.599993   -0.811560
     25          7           0       -3.909809    0.602000   -2.426079
     26          6           0       -2.894287   -0.235199   -2.027266
     27          7           0       -2.195132    0.349746   -1.048995
     28          1           0        5.623228    3.462649   -2.600917
     29          1           0        4.601447    3.217143   -1.169295
     30          1           0        3.983310    4.132511   -2.560576
     31          1           0        4.724249    1.124292   -2.580361
     32          1           0        4.118707    2.007750   -3.974840
     33          1           0        2.712874   -0.133227   -1.059261
     34          1           0        1.549837    3.116850   -3.499492
     35          1           0       -0.574365    2.160020   -2.415916
     36          1           0        4.321691    0.931829    0.817702
     37          1           0        5.628267    0.586882   -0.342495
     38          1           0        5.895693    1.732854    0.988261
     39          1           0        6.996740   -0.439374    1.545377
     40          1           0        5.655063   -0.146344    2.659801
     41          1           0        5.557883   -2.017524    0.210434
     42          1           0        5.677216   -2.504391    1.917149
     43          1           0        1.067555    4.506121    2.660522
     44          1           0        0.261930    5.693532    3.696702
     45          1           0       -0.552439    5.106167    2.233370
     46          1           0        0.117527    3.439385    4.747617
     47          1           0       -1.488131    4.033824    4.332387
     48          1           0        0.305663    2.510427    1.164385
     49          1           0       -2.076481    1.348789    4.456745
     50          1           0       -2.182590   -0.551086    2.693587
     51          1           0       -4.373142    3.875467    0.119591
     52          1           0       -3.383729    4.502393   -1.220270
     53          1           0       -5.087689    4.968888   -1.075414
     54          1           0       -4.849184    3.248790   -2.870558
     55          1           0       -5.819930    2.625337   -1.538299
     56          1           0       -2.401057    2.261280   -0.051379
     57          1           0       -4.586769    0.400228   -3.151286
     58          1           0       -2.682916   -1.210443   -2.432713
     59          8           0        0.792908   -1.392827    0.750499
     60          1           0        0.946744   -1.133160    1.684375
     61          1           0        2.005758   -1.769703    0.373898
     62          6           0       -3.255536   -3.227235    1.090347
     63          8           0       -2.775471   -2.291374    1.784598
     64          7           0       -2.455761   -4.086028    0.370956
     65          6           0       -0.997817   -4.005513    0.387494
     66          6           0       -0.405684   -3.323222   -0.852782
     67          8           0       -0.910976   -2.243769   -1.314384
     68          7           0        0.693920   -3.901546   -1.383863
     69          1           0       -0.699164   -3.376313    1.233611
     70          1           0       -0.572303   -5.006982    0.527340
     71          1           0       -2.895141   -4.811121   -0.182910
     72          1           0        1.059916   -4.736245   -0.937459
     73          6           0        1.523298   -3.284250   -2.434379
     74          1           0        1.699199   -4.000285   -3.244648
     75          1           0        0.992033   -2.414867   -2.826032
     76          1           0        2.477865   -2.961073   -2.004221
     77          6           0       -4.751717   -3.486997    1.017688
     78          1           0       -5.112166   -3.780677    2.010371
     79          1           0       -5.264685   -2.558554    0.745869
     80          1           0       -5.022281   -4.269659    0.300900
     81         29           0       -0.552953   -0.369552   -0.148587
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0939513      0.0734810      0.0624697
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5140.4634683412 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33905 LenP2D=  122872.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000026    0.000009    0.000037 Ang=  -0.01 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47930400     A.U. after   10 cycles
            NFock= 10  Conv=0.45D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33905 LenP2D=  122872.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000351    0.000001761    0.000000437
      3        6           0.000000614   -0.000002675   -0.000000347
      4        6          -0.000000895    0.000000289   -0.000001133
      5        7          -0.000000075    0.000001050   -0.000001711
      6        6          -0.000000434   -0.000001403    0.000002150
      7        7          -0.000005123   -0.000000465    0.000004918
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000327    0.000000624    0.000000532
     10        6          -0.000000673    0.000001936   -0.000000669
     11        6           0.000000976   -0.000003340   -0.000000151
     12        8          -0.000000356    0.000000667   -0.000000013
     13        8          -0.000001712   -0.000000956   -0.000000338
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000000066    0.000000526   -0.000000494
     16        6           0.000003458   -0.000001736    0.000000411
     17        6           0.000000825   -0.000000226   -0.000000114
     18        7          -0.000002496   -0.000000536   -0.000001713
     19        6           0.000003304   -0.000000941    0.000002595
     20        7          -0.000004827    0.000005988   -0.000004497
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000000372    0.000000136    0.000000130
     23        6          -0.000001517   -0.000002758    0.000001997
     24        6          -0.000000728   -0.000000431   -0.000007593
     25        7          -0.000002180    0.000001735    0.000000019
     26        6           0.000004163   -0.000000149   -0.000004525
     27        7           0.000005720   -0.000000320    0.000012767
     28        1           0.000000541    0.000000565   -0.000000262
     29        1           0.000000289    0.000000146   -0.000000339
     30        1           0.000000281    0.000000136   -0.000000098
     31        1           0.000000068    0.000000172    0.000000679
     32        1           0.000000235   -0.000000443    0.000000082
     33        1          -0.000000508   -0.000000104    0.000000712
     34        1           0.000000247   -0.000000104   -0.000000094
     35        1           0.000000173    0.000000018    0.000000057
     36        1           0.000000011   -0.000000096   -0.000000007
     37        1           0.000000203    0.000000398    0.000000399
     38        1           0.000000071   -0.000000259   -0.000000023
     39        1          -0.000000086   -0.000000277    0.000000408
     40        1          -0.000000392    0.000000198   -0.000000138
     41        1          -0.000000104   -0.000000311    0.000000068
     42        1           0.000000237   -0.000000229   -0.000000169
     43        1          -0.000000105   -0.000000063    0.000000243
     44        1          -0.000000004    0.000000382    0.000000222
     45        1           0.000000138    0.000000509    0.000000301
     46        1           0.000000114    0.000000146    0.000000111
     47        1           0.000000101   -0.000000993   -0.000000085
     48        1          -0.000000303    0.000000087    0.000000068
     49        1          -0.000000551    0.000000961    0.000000222
     50        1          -0.000000345    0.000000341   -0.000000776
     51        1          -0.000000033    0.000000037   -0.000000154
     52        1          -0.000000370   -0.000000224    0.000000210
     53        1          -0.000000298   -0.000000147    0.000000133
     54        1           0.000000415    0.000000400    0.000000174
     55        1           0.000000392    0.000000226    0.000000384
     56        1          -0.000001275   -0.000000618    0.000000059
     57        1          -0.000000167   -0.000000778   -0.000000204
     58        1          -0.000000941    0.000000308    0.000001705
     59        8           0.000002112    0.000006339    0.000002118
     60        1          -0.000002695   -0.000002296    0.000000291
     61        1           0.000000635   -0.000002712    0.000001983
     62        6           0.000007326    0.000016719    0.000000055
     63        8          -0.000010781   -0.000007211   -0.000003887
     64        7           0.000013136   -0.000010124   -0.000000506
     65        6          -0.000013555    0.000001849    0.000007084
     66        6          -0.000007808    0.000010423    0.000004887
     67        8           0.000011957   -0.000011998   -0.000002682
     68        7           0.000002562   -0.000002188   -0.000003162
     69        1           0.000005635    0.000000877   -0.000002969
     70        1           0.000003301    0.000000088   -0.000002024
     71        1          -0.000001663    0.000001096    0.000000021
     72        1          -0.000001830   -0.000000563    0.000001168
     73        6           0.000003473   -0.000001628    0.000003971
     74        1          -0.000001665    0.000001001    0.000000483
     75        1           0.000000069    0.000000292   -0.000000389
     76        1          -0.000001245    0.000001022   -0.000002094
     77        6          -0.000002477    0.000001745    0.000002011
     78        1          -0.000000743   -0.000000880   -0.000000870
     79        1           0.000000486   -0.000000276   -0.000001040
     80        1           0.000000179   -0.000000340   -0.000000533
     81       29          -0.000002138    0.000001748   -0.000008310
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000016719 RMS     0.000003118

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000012185 RMS     0.000001615
 Search for a local minimum.
 Step number  51 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   35   36   37   38   39
                                                     40   41   42   43   44
                                                     45   46   47   48   49
                                                     50   51
 DE= -1.02D-07 DEPred=-1.72D-08 R= 5.93D+00
 Trust test= 5.93D+00 RLast= 3.58D-03 DXMaxT set to 2.04D+00
 ITU=  0  0  0  0  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00009   0.00076   0.00123   0.00185   0.00221
     Eigenvalues ---    0.00230   0.00230   0.00232   0.00251   0.00315
     Eigenvalues ---    0.00366   0.00475   0.00545   0.00567   0.00704
     Eigenvalues ---    0.00764   0.00835   0.01060   0.01084   0.01187
     Eigenvalues ---    0.01324   0.01386   0.01474   0.01498   0.01595
     Eigenvalues ---    0.01745   0.01819   0.01850   0.01862   0.01904
     Eigenvalues ---    0.01977   0.02048   0.02063   0.02133   0.02192
     Eigenvalues ---    0.02262   0.02278   0.02344   0.02410   0.02423
     Eigenvalues ---    0.02587   0.02721   0.02885   0.03339   0.03525
     Eigenvalues ---    0.03585   0.03895   0.03962   0.04069   0.04131
     Eigenvalues ---    0.04216   0.04307   0.04409   0.04623   0.04765
     Eigenvalues ---    0.04930   0.05265   0.05340   0.05371   0.05382
     Eigenvalues ---    0.05382   0.05383   0.05410   0.05422   0.05481
     Eigenvalues ---    0.05520   0.05525   0.05528   0.05533   0.05724
     Eigenvalues ---    0.06024   0.06842   0.06905   0.07281   0.07394
     Eigenvalues ---    0.07469   0.07596   0.07720   0.08134   0.08319
     Eigenvalues ---    0.08676   0.09063   0.09234   0.09453   0.09526
     Eigenvalues ---    0.09902   0.10463   0.10667   0.11710   0.12033
     Eigenvalues ---    0.12415   0.12515   0.12751   0.12802   0.12899
     Eigenvalues ---    0.13048   0.13459   0.13695   0.14478   0.15544
     Eigenvalues ---    0.15891   0.15920   0.15967   0.15978   0.15981
     Eigenvalues ---    0.15993   0.15994   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16004   0.16005   0.16006   0.16013
     Eigenvalues ---    0.16016   0.16020   0.16028   0.16037   0.16052
     Eigenvalues ---    0.16085   0.16240   0.16342   0.16450   0.16607
     Eigenvalues ---    0.17058   0.17674   0.18655   0.19816   0.20963
     Eigenvalues ---    0.21277   0.21701   0.22085   0.22342   0.22629
     Eigenvalues ---    0.22814   0.22881   0.23132   0.23497   0.23730
     Eigenvalues ---    0.23980   0.24259   0.24397   0.24829   0.24950
     Eigenvalues ---    0.25541   0.25882   0.26369   0.27005   0.27436
     Eigenvalues ---    0.27807   0.28079   0.28090   0.28208   0.29526
     Eigenvalues ---    0.30021   0.30453   0.31023   0.31477   0.31643
     Eigenvalues ---    0.31771   0.33604   0.33657   0.33659   0.33668
     Eigenvalues ---    0.33672   0.33816   0.33838   0.33863   0.33897
     Eigenvalues ---    0.33914   0.33969   0.33983   0.33998   0.34032
     Eigenvalues ---    0.34050   0.34069   0.34091   0.34100   0.34123
     Eigenvalues ---    0.34167   0.34169   0.34179   0.34189   0.34210
     Eigenvalues ---    0.34233   0.34237   0.34251   0.34309   0.34649
     Eigenvalues ---    0.34814   0.35403   0.36083   0.36306   0.36328
     Eigenvalues ---    0.36369   0.36391   0.36489   0.37051   0.39217
     Eigenvalues ---    0.39420   0.40262   0.42368   0.42511   0.42779
     Eigenvalues ---    0.45168   0.45191   0.45387   0.45528   0.45588
     Eigenvalues ---    0.45594   0.45668   0.45770   0.48209   0.48558
     Eigenvalues ---    0.49175   0.49546   0.51289   0.53405   0.54907
     Eigenvalues ---    0.54928   0.55044   0.55550   0.72183   0.78715
     Eigenvalues ---    0.793511000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   9.20D-05 Eigenvector:
                         D180       D44       D39       R68       D38
   1                    0.57872  -0.55073  -0.51293  -0.15415   0.05720
                          D36       D40       D37      D157      D203
   1                    0.05622   0.05576   0.05251  -0.04766   0.04724
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    51   50   49   48   47
 RFO step:  Lambda=-2.77843612D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.63864   -0.62516   -0.21058    0.21772   -0.02062
 Iteration  1 RMS(Cart)=  0.00033504 RMS(Int)=  0.00000007
 Iteration  2 RMS(Cart)=  0.00000017 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00000   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00000   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00000   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00000   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00000   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00000   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00000   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00000   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00000   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00000   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00000   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00000   0.00000   0.00000   0.00000  -0.89220
    R1        2.93372   0.00000   0.00000   0.00000   0.00000   2.93371
    R2        2.07188   0.00000   0.00000   0.00000   0.00000   2.07188
    R3        2.07048   0.00000   0.00000   0.00000   0.00000   2.07048
    R4        2.07542   0.00000   0.00000   0.00000   0.00000   2.07543
    R5        2.84120   0.00000   0.00000   0.00000   0.00000   2.84119
    R6        2.06970   0.00000   0.00000   0.00000   0.00000   2.06970
    R7        2.07883   0.00000   0.00000   0.00000   0.00000   2.07883
    R8        2.62224   0.00000   0.00000   0.00000   0.00000   2.62224
    R9        2.65292   0.00000   0.00000   0.00000   0.00000   2.65292
   R10        2.65443   0.00000   0.00000   0.00000   0.00000   2.65442
   R11        2.03789   0.00000   0.00000   0.00000   0.00000   2.03789
   R12        2.59873   0.00000   0.00001   0.00000   0.00000   2.59873
   R13        1.91229   0.00000   0.00000   0.00000   0.00000   1.91229
   R14        2.53341   0.00000   0.00000   0.00000   0.00000   2.53342
   R15        2.03598   0.00000   0.00000   0.00000   0.00000   2.03598
   R16        4.14753   0.00000   0.00011  -0.00005   0.00005   4.14758
   R17        2.91800   0.00000   0.00000   0.00000   0.00000   2.91800
   R18        2.07399   0.00000   0.00000   0.00000   0.00000   2.07398
   R19        2.07707   0.00000   0.00000   0.00000   0.00000   2.07706
   R20        2.07473   0.00000   0.00000   0.00000   0.00000   2.07473
   R21        2.93149   0.00000   0.00000   0.00000   0.00000   2.93149
   R22        2.07609   0.00000   0.00000   0.00000   0.00000   2.07609
   R23        2.07335   0.00000   0.00000   0.00000   0.00000   2.07335
   R24        2.87124   0.00000   0.00000   0.00000   0.00000   2.87124
   R25        2.06921   0.00000   0.00000   0.00000   0.00000   2.06921
   R26        2.07527   0.00000   0.00000   0.00000   0.00000   2.07527
   R27        2.38012   0.00000   0.00000   0.00000   0.00000   2.38012
   R28        2.56764   0.00000  -0.00001   0.00000   0.00000   2.56764
   R29        2.11305   0.00000   0.00003   0.00000   0.00002   2.11307
   R30        2.91818   0.00000   0.00000   0.00000   0.00000   2.91818
   R31        2.07288   0.00000   0.00000   0.00000   0.00000   2.07288
   R32        2.07035   0.00000   0.00000   0.00000   0.00000   2.07035
   R33        2.07321   0.00000   0.00000   0.00000   0.00000   2.07321
   R34        2.84649   0.00000   0.00000   0.00000   0.00000   2.84649
   R35        2.07921   0.00000   0.00000   0.00000   0.00000   2.07921
   R36        2.07942   0.00000   0.00000   0.00000   0.00000   2.07942
   R37        2.62003   0.00000   0.00000   0.00000   0.00000   2.62003
   R38        2.65506   0.00000   0.00000   0.00000   0.00000   2.65506
   R39        2.65243   0.00000   0.00000   0.00000   0.00000   2.65243
   R40        2.03612   0.00000   0.00000   0.00000   0.00000   2.03612
   R41        2.59678   0.00000   0.00000   0.00000   0.00000   2.59678
   R42        1.91309   0.00000   0.00000   0.00000   0.00000   1.91309
   R43        2.53219   0.00000   0.00000   0.00000   0.00000   2.53219
   R44        2.04198   0.00000   0.00000   0.00000   0.00000   2.04197
   R45        3.91479  -0.00001  -0.00010   0.00004  -0.00006   3.91473
   R46        2.91837   0.00000   0.00000   0.00000  -0.00001   2.91836
   R47        2.07241   0.00000   0.00000   0.00000   0.00000   2.07241
   R48        2.07279   0.00000   0.00000   0.00000   0.00000   2.07279
   R49        2.07016   0.00000   0.00000   0.00000   0.00000   2.07016
   R50        2.84188   0.00000   0.00000   0.00000   0.00000   2.84188
   R51        2.07918   0.00000   0.00000   0.00000   0.00000   2.07918
   R52        2.07905   0.00000   0.00000   0.00000   0.00000   2.07905
   R53        2.61550   0.00000   0.00000   0.00000   0.00000   2.61550
   R54        2.65638   0.00000   0.00000   0.00000   0.00000   2.65637
   R55        2.64469   0.00000   0.00001   0.00000   0.00001   2.64470
   R56        2.03255   0.00000   0.00000   0.00000   0.00000   2.03256
   R57        2.59880   0.00000   0.00000   0.00000  -0.00001   2.59879
   R58        1.91312   0.00000   0.00000   0.00000   0.00000   1.91312
   R59        2.52686   0.00000   0.00000   0.00000   0.00000   2.52686
   R60        2.03544   0.00000   0.00000   0.00000   0.00000   2.03544
   R61        3.79119   0.00000  -0.00001   0.00001   0.00000   3.79118
   R62        1.85465   0.00000   0.00000   0.00000   0.00000   1.85465
   R63        2.50335   0.00000  -0.00003   0.00000  -0.00003   2.50332
   R64        3.61861   0.00000   0.00001   0.00000   0.00001   3.61863
   R65        2.38157   0.00001   0.00000   0.00001   0.00001   2.38157
   R66        2.60116  -0.00001   0.00001  -0.00001  -0.00001   2.60116
   R67        2.87295   0.00000   0.00001  -0.00001   0.00000   2.87295
   R68        6.64641   0.00000  -0.00059   0.00033  -0.00026   6.64614
   R69        2.75949   0.00001  -0.00001   0.00001   0.00000   2.75950
   R70        1.91375   0.00000   0.00000   0.00000   0.00000   1.91374
   R71        2.89962   0.00000   0.00002  -0.00001   0.00001   2.89963
   R72        2.07095   0.00000   0.00000   0.00000  -0.00001   2.07095
   R73        2.07316   0.00000   0.00000   0.00000   0.00000   2.07315
   R74        2.41531   0.00001   0.00000   0.00001   0.00001   2.41532
   R75        2.55332   0.00000   0.00000   0.00000   0.00000   2.55332
   R76        4.22554   0.00000   0.00006   0.00004   0.00010   4.22564
   R77        1.91782   0.00000   0.00000   0.00000   0.00000   1.91782
   R78        2.78535   0.00000   0.00000  -0.00001  -0.00001   2.78534
   R79        2.07025   0.00000   0.00000   0.00000   0.00000   2.07025
   R80        2.06271   0.00000   0.00000   0.00000   0.00000   2.06271
   R81        2.07067   0.00000   0.00000   0.00000   0.00000   2.07067
   R82        2.07146   0.00000   0.00000   0.00000  -0.00001   2.07146
   R83        2.06925   0.00000   0.00000   0.00000   0.00000   2.06926
   R84        2.06970   0.00000   0.00000   0.00000   0.00000   2.06970
    A1        1.92444   0.00000   0.00000   0.00000   0.00000   1.92444
    A2        1.93220   0.00000   0.00000   0.00000   0.00000   1.93220
    A3        1.94967   0.00000   0.00001   0.00000   0.00001   1.94968
    A4        1.88886   0.00000   0.00000   0.00000   0.00000   1.88886
    A5        1.87938   0.00000  -0.00001   0.00000  -0.00001   1.87937
    A6        1.88728   0.00000   0.00000   0.00000   0.00000   1.88728
    A7        1.97923   0.00000   0.00001   0.00001   0.00001   1.97924
    A8        1.90612   0.00000   0.00000   0.00000  -0.00001   1.90611
    A9        1.90974   0.00000   0.00000   0.00000   0.00000   1.90974
   A10        1.88481   0.00000  -0.00001  -0.00001  -0.00002   1.88479
   A11        1.92204   0.00000   0.00001   0.00000   0.00001   1.92204
   A12        1.85777   0.00000   0.00000   0.00000   0.00000   1.85777
   A13        2.30627   0.00000  -0.00002   0.00000  -0.00002   2.30625
   A14        2.14572   0.00000   0.00002   0.00000   0.00002   2.14574
   A15        1.83072   0.00000   0.00000   0.00000   0.00000   1.83073
   A16        1.91810   0.00000   0.00000   0.00000   0.00000   1.91810
   A17        2.24048   0.00000  -0.00001   0.00000  -0.00001   2.24047
   A18        2.12459   0.00000   0.00001   0.00000   0.00001   2.12459
   A19        1.89539   0.00000   0.00000   0.00000  -0.00001   1.89538
   A20        2.19121   0.00000   0.00000   0.00000   0.00001   2.19121
   A21        2.19657   0.00000   0.00000   0.00000   0.00000   2.19657
   A22        1.92252   0.00000   0.00000   0.00000   0.00001   1.92252
   A23        2.16192   0.00000   0.00000   0.00000   0.00000   2.16192
   A24        2.19874   0.00000   0.00000   0.00000   0.00000   2.19874
   A25        1.85804   0.00000   0.00000   0.00000   0.00000   1.85804
   A26        2.21591   0.00000   0.00003   0.00002   0.00005   2.21596
   A27        2.20525   0.00000  -0.00002  -0.00002  -0.00004   2.20521
   A28        1.93930   0.00000   0.00000   0.00000   0.00000   1.93930
   A29        1.93533   0.00000   0.00000   0.00000  -0.00001   1.93532
   A30        1.93064   0.00000   0.00000   0.00000   0.00000   1.93064
   A31        1.89108   0.00000  -0.00001   0.00000   0.00000   1.89107
   A32        1.88217   0.00000   0.00000   0.00000   0.00000   1.88217
   A33        1.88338   0.00000   0.00000   0.00000   0.00000   1.88338
   A34        1.97291   0.00000   0.00000  -0.00001  -0.00001   1.97290
   A35        1.91442   0.00000   0.00000   0.00000   0.00000   1.91442
   A36        1.91229   0.00000   0.00001   0.00000   0.00001   1.91229
   A37        1.89346   0.00000   0.00000   0.00001   0.00000   1.89346
   A38        1.89514   0.00000   0.00000   0.00000   0.00000   1.89514
   A39        1.87285   0.00000   0.00000   0.00000   0.00000   1.87285
   A40        1.93176   0.00000   0.00000   0.00000   0.00000   1.93176
   A41        1.93761   0.00000  -0.00001   0.00000  -0.00001   1.93760
   A42        1.90447   0.00000   0.00000   0.00000   0.00000   1.90447
   A43        1.90586   0.00000   0.00001   0.00000   0.00000   1.90586
   A44        1.89118   0.00000  -0.00001   0.00000   0.00000   1.89118
   A45        1.89195   0.00000   0.00001   0.00000   0.00001   1.89196
   A46        2.14475   0.00000   0.00000   0.00000   0.00000   2.14474
   A47        2.00890   0.00000   0.00000   0.00000   0.00000   2.00890
   A48        2.12858   0.00000   0.00000   0.00001   0.00000   2.12859
   A49        1.91283   0.00000   0.00000   0.00002   0.00001   1.91284
   A50        1.93995   0.00000   0.00000   0.00000   0.00000   1.93995
   A51        1.92278   0.00000   0.00000   0.00000   0.00000   1.92277
   A52        1.94184   0.00000   0.00000   0.00000   0.00000   1.94184
   A53        1.87900   0.00000   0.00000   0.00000   0.00000   1.87900
   A54        1.89207   0.00000   0.00000   0.00000   0.00000   1.89208
   A55        1.88617   0.00000   0.00000   0.00000   0.00000   1.88617
   A56        1.97428   0.00000   0.00000   0.00001   0.00001   1.97429
   A57        1.90363   0.00000   0.00000  -0.00001   0.00000   1.90362
   A58        1.90611   0.00000   0.00000   0.00000   0.00000   1.90611
   A59        1.91040   0.00000   0.00000   0.00000  -0.00001   1.91040
   A60        1.90920   0.00000   0.00000   0.00000   0.00000   1.90920
   A61        1.85651   0.00000   0.00000   0.00000   0.00000   1.85651
   A62        2.31169   0.00000   0.00000   0.00001   0.00000   2.31170
   A63        2.14424   0.00000   0.00000   0.00000   0.00000   2.14424
   A64        1.82716   0.00000   0.00000  -0.00001   0.00000   1.82716
   A65        1.91147   0.00000   0.00000   0.00001   0.00000   1.91148
   A66        2.24961   0.00000   0.00001   0.00000   0.00000   2.24961
   A67        2.12178   0.00000   0.00000   0.00000  -0.00001   2.12177
   A68        1.90727   0.00000   0.00000   0.00001   0.00000   1.90727
   A69        2.18999   0.00000   0.00000   0.00000   0.00000   2.18999
   A70        2.18583   0.00000   0.00000   0.00000   0.00000   2.18583
   A71        1.90532   0.00000   0.00000   0.00000   0.00000   1.90532
   A72        2.19932   0.00000   0.00000   0.00000   0.00000   2.19932
   A73        2.17846   0.00000   0.00000   0.00000   0.00000   2.17846
   A74        1.87355   0.00000   0.00000   0.00000   0.00000   1.87354
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   D150       3.13894   0.00000   0.00000   0.00000  -0.00001   3.13893
   D151       0.05226   0.00000  -0.00003  -0.00001  -0.00004   0.05223
   D152      -1.41103   0.00001   0.00008   0.00012   0.00020  -1.41083
   D153       0.49106   0.00000  -0.00001   0.00011   0.00010   0.49116
   D154       1.78961   0.00000   0.00006   0.00008   0.00014   1.78975
   D155       3.08794   0.00000   0.00006  -0.00001   0.00005   3.08799
   D156       1.66592   0.00000   0.00011   0.00013   0.00024   1.66615
   D157      -2.71518   0.00000   0.00002   0.00011   0.00013  -2.71505
   D158      -1.41663   0.00000   0.00009   0.00008   0.00017  -1.41646
   D159      -0.11829   0.00000   0.00009  -0.00001   0.00008  -0.11821
   D160       1.89723   0.00000   0.00002  -0.00006  -0.00004   1.89719
   D161      -0.00682   0.00000   0.00012  -0.00005   0.00007  -0.00675
   D162      -1.30753   0.00000   0.00004  -0.00001   0.00004  -1.30749
   D163      -2.60951   0.00000   0.00005   0.00008   0.00013  -2.60938
   D164      -0.44938   0.00000   0.00005  -0.00003   0.00002  -0.44936
   D165      -2.35343   0.00000   0.00014  -0.00002   0.00013  -2.35330
   D166       2.62905   0.00000   0.00007   0.00002   0.00009   2.62914
   D167       1.32707   0.00000   0.00008   0.00011   0.00019   1.32726
   D168       0.89909   0.00000  -0.00004  -0.00010  -0.00014   0.89895
   D169      -2.26059   0.00000  -0.00001  -0.00005  -0.00006  -2.26065
   D170       0.03263   0.00000   0.00010   0.00007   0.00017   0.03280
   D171      -3.12343   0.00000  -0.00010   0.00005  -0.00006  -3.12349
   D172      -3.09186   0.00000   0.00007   0.00002   0.00010  -3.09176
   D173       0.03527   0.00000  -0.00013   0.00000  -0.00013   0.03514
   D174      -1.12398   0.00000   0.00015   0.00004   0.00019  -1.12379
   D175       0.91738   0.00000   0.00015   0.00004   0.00020   0.91758
   D176       3.04425   0.00000   0.00013   0.00004   0.00018   3.04443
   D177       2.00053   0.00000   0.00018   0.00009   0.00027   2.00079
   D178      -2.24130   0.00000   0.00018   0.00009   0.00027  -2.24103
   D179      -0.11443   0.00000   0.00016   0.00009   0.00025  -0.11418
   D180       0.25562   0.00000  -0.00028  -0.00030  -0.00058   0.25504
   D181       2.92312   0.00000   0.00003   0.00004   0.00008   2.92320
   D182       1.28151   0.00000  -0.00001   0.00006   0.00006   1.28157
   D183      -1.74947   0.00000   0.00001   0.00006   0.00007  -1.74940
   D184      -0.24321   0.00000   0.00005   0.00009   0.00013  -0.24308
   D185      -1.77046   0.00000   0.00015  -0.00003   0.00012  -1.77033
   D186       0.26345   0.00000   0.00016  -0.00003   0.00013   0.26357
   D187       2.33064   0.00000   0.00018  -0.00003   0.00016   2.33079
   D188       1.38559   0.00000   0.00035  -0.00001   0.00035   1.38593
   D189      -2.86370   0.00000   0.00036  -0.00001   0.00035  -2.86334
   D190      -0.79651   0.00000   0.00039  -0.00001   0.00038  -0.79612
   D191       0.77972   0.00000  -0.00016   0.00001  -0.00015   0.77957
   D192      -2.40250   0.00000  -0.00016   0.00003  -0.00013  -2.40263
   D193      -1.28384   0.00000  -0.00017   0.00002  -0.00015  -1.28399
   D194       1.81713   0.00000  -0.00017   0.00004  -0.00013   1.81700
   D195       2.94981   0.00000  -0.00019   0.00000  -0.00019   2.94962
   D196      -0.23241   0.00000  -0.00019   0.00002  -0.00017  -0.23258
   D197       1.27566   0.00000   0.00009   0.00013   0.00022   1.27588
   D198      -1.82257   0.00000   0.00010   0.00010   0.00020  -1.82237
   D199      -0.00423   0.00000  -0.00004  -0.00004  -0.00008  -0.00431
   D200      -2.96687   0.00000  -0.00005   0.00000  -0.00005  -2.96692
   D201       3.09594   0.00000  -0.00005  -0.00001  -0.00006   3.09588
   D202       0.13330   0.00000  -0.00005   0.00002  -0.00003   0.13327
   D203       1.94491   0.00000  -0.00009  -0.00015  -0.00023   1.94468
   D204      -2.74179   0.00000  -0.00007  -0.00013  -0.00020  -2.74199
   D205       0.25545   0.00000  -0.00006  -0.00012  -0.00018   0.25527
   D206      -1.23046   0.00000  -0.00005  -0.00009  -0.00014  -1.23060
   D207      -2.28320   0.00000   0.00000   0.00007   0.00007  -2.28313
   D208      -0.19370   0.00000   0.00000   0.00007   0.00007  -0.19363
   D209       1.88531   0.00000   0.00001   0.00008   0.00009   1.88541
   D210       1.03548   0.00000   0.00000   0.00010   0.00009   1.03557
   D211       3.12498   0.00000  -0.00001   0.00010   0.00010   3.12507
   D212      -1.07920   0.00000   0.00000   0.00011   0.00012  -1.07908
         Item               Value     Threshold  Converged?
 Maximum Force            0.000012     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.001979     0.001800     NO 
 RMS     Displacement     0.000335     0.001200     YES
 Predicted change in Energy=-8.566933D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.597957    3.271846   -2.263395
      2          6           0        4.067199    1.948415   -2.877352
      3          6           0        2.668832    1.607222   -2.443006
      4          6           0        2.170936    0.635443   -1.586701
      5          7           0        1.541571    2.332813   -2.859698
      6          6           0        0.427115    1.793937   -2.260740
      7          7           0        0.776344    0.763232   -1.477820
      8          6           0        5.405094    0.789311    0.714517
      9          6           0        5.902878   -0.363506    1.613176
     10          6           0        5.289512   -1.737025    1.234117
     11          6           0        3.775934   -1.702569    1.362397
     12          8           0        3.187151   -1.396078    2.432797
     13          8           0        3.094215   -1.973059    0.218604
     14          6           0        0.096248    4.811697    3.067968
     15          6           0       -0.541509    3.677283    3.899256
     16          6           0       -0.797566    2.428329    3.097083
     17          6           0       -0.357009    2.009796    1.850882
     18          7           0       -1.603545    1.375612    3.562055
     19          6           0       -1.634762    0.377190    2.618401
     20          7           0       -0.885719    0.740619    1.568455
     21          6           0       -4.381683    4.141672   -0.944523
     22          6           0       -4.802248    2.938142   -1.816072
     23          6           0       -3.852044    1.782405   -1.664514
     24          6           0       -2.777379    1.600187   -0.811560
     25          7           0       -3.909884    0.602229   -2.425966
     26          6           0       -2.894410   -0.235040   -2.027188
     27          7           0       -2.195145    0.349877   -1.048979
     28          1           0        5.623596    3.462427   -2.600757
     29          1           0        4.601787    3.217116   -1.169121
     30          1           0        3.983768    4.132500   -2.560445
     31          1           0        4.724343    1.124192   -2.580096
     32          1           0        4.118880    2.007655   -3.974609
     33          1           0        2.712911   -0.133393   -1.059334
     34          1           0        1.550127    3.117351   -3.498799
     35          1           0       -0.574125    2.160554   -2.415300
     36          1           0        4.321757    0.931568    0.817773
     37          1           0        5.628299    0.586607   -0.342454
     38          1           0        5.895805    1.732499    0.988356
     39          1           0        6.996744   -0.439818    1.545343
     40          1           0        5.655096   -0.146789    2.659799
     41          1           0        5.557799   -2.017806    0.210317
     42          1           0        5.677094   -2.504786    1.917007
     43          1           0        1.067794    4.505891    2.660756
     44          1           0        0.262098    5.693398    3.696771
     45          1           0       -0.552079    5.106064    2.233319
     46          1           0        0.117332    3.439292    4.747719
     47          1           0       -1.488204    4.033871    4.332220
     48          1           0        0.305823    2.510243    1.164480
     49          1           0       -2.076651    1.348801    4.456667
     50          1           0       -2.182672   -0.551125    2.693562
     51          1           0       -4.372581    3.876035    0.119451
     52          1           0       -3.383432    4.502694   -1.220728
     53          1           0       -5.087339    4.969296   -1.075569
     54          1           0       -4.849355    3.248884   -2.870483
     55          1           0       -5.819789    2.625698   -1.537874
     56          1           0       -2.400830    2.261481   -0.051441
     57          1           0       -4.586904    0.400489   -3.151127
     58          1           0       -2.683136   -1.210315   -2.432608
     59          8           0        0.792813   -1.392967    0.750398
     60          1           0        0.946649   -1.133432    1.684312
     61          1           0        2.005666   -1.769761    0.373782
     62          6           0       -3.255588   -3.227369    1.090254
     63          8           0       -2.775426   -2.291446    1.784362
     64          7           0       -2.455902   -4.086150    0.370756
     65          6           0       -0.997953   -4.005659    0.387190
     66          6           0       -0.405904   -3.323163   -0.853022
     67          8           0       -0.911312   -2.243710   -1.314508
     68          7           0        0.693740   -3.901337   -1.384183
     69          1           0       -0.699230   -3.376614    1.233391
     70          1           0       -0.572464   -5.007170    0.526796
     71          1           0       -2.895332   -4.811331   -0.182954
     72          1           0        1.059854   -4.736017   -0.937837
     73          6           0        1.523021   -3.283895   -2.434684
     74          1           0        1.698902   -3.999843   -3.245036
     75          1           0        0.991696   -2.414495   -2.826216
     76          1           0        2.477611   -2.960733   -2.004566
     77          6           0       -4.751774   -3.487159    1.017822
     78          1           0       -5.112118   -3.780571    2.010619
     79          1           0       -5.264779   -2.558792    0.745800
     80          1           0       -5.022406   -4.270005    0.301262
     81         29           0       -0.553005   -0.369549   -0.148605
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0939512      0.0734818      0.0624682
 Standard basis: LANL2DZ (5D, 7F)
 There are   443 symmetry adapted cartesian basis functions of A   symmetry.
 There are   441 symmetry adapted basis functions of A   symmetry.
   441 basis functions,  1149 primitive gaussians,   443 cartesian basis functions
   151 alpha electrons      150 beta electrons
       nuclear repulsion energy      5140.4598670126 Hartrees.
 NAtoms=   81 NActive=   81 NUniq=   81 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33904 LenP2D=  122873.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   441 RedAO= T EigKep=  1.46D-03  NBF=   441
 NBsUse=   441 1.00D-06 EigRej= -1.00D+00 NBFU=   441
 Initial guess from the checkpoint file:  "crystal_high_Cu_re_ligand_colIII_flipped_6_7.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000027    0.000004    0.000020 Ang=   0.00 deg.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(UB3LYP) =  -1950.47930409     A.U. after   10 cycles
            NFock= 10  Conv=0.38D-08     -V/T= 2.0424
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7522 S= 0.5011
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7522,   after     0.7500
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   39060 NPrTT=  278320 LenC2=   33904 LenP2D=  122873.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000285    0.000000627    0.000001260
      3        6          -0.000000782   -0.000000489    0.000000572
      4        6          -0.000001165   -0.000000166   -0.000001212
      5        7           0.000001156    0.000001745   -0.000000581
      6        6           0.000000925   -0.000001665   -0.000000073
      7        7          -0.000002139   -0.000002038    0.000003635
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000076    0.000000091    0.000001129
     10        6          -0.000000837    0.000001449   -0.000000841
     11        6           0.000001294   -0.000001977    0.000000698
     12        8           0.000000201    0.000000543   -0.000001342
     13        8          -0.000000844   -0.000000044    0.000000004
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000252    0.000000612    0.000000076
     16        6          -0.000000455   -0.000000741   -0.000000875
     17        6           0.000001166   -0.000001094   -0.000000384
     18        7           0.000000704    0.000000524   -0.000000442
     19        6           0.000000873    0.000000072    0.000002562
     20        7          -0.000001496   -0.000000486   -0.000000935
     21        6           0.000000000    0.000000000    0.000000000
     22        6           0.000000755    0.000000491    0.000000015
     23        6          -0.000001628   -0.000002162    0.000001727
     24        6          -0.000000770   -0.000001182   -0.000006088
     25        7          -0.000000224    0.000002516    0.000000242
     26        6           0.000001609    0.000001091   -0.000003517
     27        7           0.000005051   -0.000004678    0.000010800
     28        1           0.000000298    0.000000472   -0.000000083
     29        1           0.000000183    0.000000074   -0.000000228
     30        1           0.000000394    0.000000299    0.000000051
     31        1          -0.000000281    0.000000431   -0.000000362
     32        1           0.000000275   -0.000000767    0.000000157
     33        1          -0.000000223    0.000000345    0.000000386
     34        1           0.000000118    0.000000220   -0.000000200
     35        1           0.000000105   -0.000000013   -0.000000020
     36        1          -0.000000168    0.000000055    0.000000104
     37        1           0.000000085    0.000000140    0.000000049
     38        1           0.000000068   -0.000000170   -0.000000077
     39        1           0.000000077   -0.000000136    0.000000081
     40        1          -0.000000108   -0.000000141   -0.000000188
     41        1          -0.000000017   -0.000000031    0.000000023
     42        1           0.000000187    0.000000076   -0.000000319
     43        1          -0.000000111    0.000000010    0.000000052
     44        1           0.000000039    0.000000147    0.000000232
     45        1           0.000000008    0.000000115    0.000000204
     46        1           0.000000165    0.000000237    0.000000120
     47        1           0.000000185   -0.000000461   -0.000000364
     48        1          -0.000000028   -0.000000314   -0.000000290
     49        1          -0.000000501    0.000000715    0.000000300
     50        1           0.000000785   -0.000000149   -0.000001020
     51        1          -0.000000208    0.000000094   -0.000000155
     52        1          -0.000000201   -0.000000211   -0.000000068
     53        1          -0.000000296   -0.000000031   -0.000000141
     54        1          -0.000000381   -0.000000235   -0.000000047
     55        1           0.000000082    0.000000391   -0.000000467
     56        1          -0.000000158   -0.000000125    0.000001005
     57        1          -0.000000101   -0.000000532   -0.000000159
     58        1          -0.000000196    0.000000383    0.000001001
     59        8          -0.000000081    0.000009331    0.000000054
     60        1           0.000000365   -0.000004228    0.000000220
     61        1           0.000000693   -0.000002321    0.000000701
     62        6           0.000005656    0.000008309   -0.000004839
     63        8          -0.000007639   -0.000004115   -0.000001550
     64        7           0.000010289   -0.000003822    0.000004713
     65        6          -0.000009849   -0.000000871   -0.000000313
     66        6          -0.000004069    0.000008906    0.000004373
     67        8           0.000005101   -0.000007954    0.000001263
     68        7           0.000001800   -0.000002123   -0.000001836
     69        1           0.000002635   -0.000000030   -0.000001245
     70        1           0.000001763   -0.000000118    0.000000400
     71        1          -0.000001136   -0.000000296   -0.000001531
     72        1          -0.000000539   -0.000000187    0.000000849
     73        6           0.000001751   -0.000000926    0.000001565
     74        1          -0.000001029    0.000000308    0.000000245
     75        1          -0.000000043    0.000000139   -0.000000154
     76        1          -0.000000793    0.000000236   -0.000000853
     77        6          -0.000002630    0.000000170    0.000001325
     78        1           0.000000083   -0.000000174   -0.000000228
     79        1          -0.000000170    0.000000115   -0.000000282
     80        1           0.000000268    0.000000352    0.000000158
     81       29          -0.000005418    0.000006755   -0.000008215
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000010800 RMS     0.000002278

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000006918 RMS     0.000001127
 Search for a local minimum.
 Step number  52 out of a maximum of  475
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   35   36   37   38   39
                                                     40   41   42   43   44
                                                     45   46   47   48   49
                                                     50   51   52
 DE= -8.69D-08 DEPred=-8.57D-09 R= 1.01D+01
 Trust test= 1.01D+01 RLast= 2.22D-03 DXMaxT set to 2.04D+00
 ITU=  0  0  0  0  0  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00010   0.00075   0.00125   0.00185   0.00218
     Eigenvalues ---    0.00230   0.00230   0.00232   0.00243   0.00319
     Eigenvalues ---    0.00371   0.00456   0.00551   0.00577   0.00706
     Eigenvalues ---    0.00749   0.00819   0.01060   0.01075   0.01167
     Eigenvalues ---    0.01264   0.01386   0.01461   0.01484   0.01552
     Eigenvalues ---    0.01748   0.01817   0.01843   0.01860   0.01907
     Eigenvalues ---    0.01985   0.02044   0.02067   0.02104   0.02194
     Eigenvalues ---    0.02257   0.02271   0.02344   0.02416   0.02425
     Eigenvalues ---    0.02542   0.02712   0.02868   0.03148   0.03523
     Eigenvalues ---    0.03616   0.03926   0.03966   0.04073   0.04138
     Eigenvalues ---    0.04229   0.04318   0.04413   0.04598   0.04764
     Eigenvalues ---    0.04960   0.05184   0.05342   0.05376   0.05382
     Eigenvalues ---    0.05382   0.05384   0.05404   0.05424   0.05480
     Eigenvalues ---    0.05519   0.05524   0.05526   0.05533   0.05750
     Eigenvalues ---    0.05934   0.06759   0.06842   0.07315   0.07387
     Eigenvalues ---    0.07469   0.07656   0.07803   0.08069   0.08317
     Eigenvalues ---    0.08561   0.09065   0.09234   0.09453   0.09526
     Eigenvalues ---    0.09807   0.10504   0.10711   0.11684   0.11887
     Eigenvalues ---    0.12317   0.12531   0.12706   0.12802   0.12873
     Eigenvalues ---    0.13046   0.13452   0.13724   0.14301   0.15380
     Eigenvalues ---    0.15879   0.15907   0.15930   0.15977   0.15980
     Eigenvalues ---    0.15993   0.15994   0.15997   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16004   0.16005   0.16006   0.16008
     Eigenvalues ---    0.16017   0.16020   0.16026   0.16035   0.16052
     Eigenvalues ---    0.16077   0.16126   0.16273   0.16414   0.16599
     Eigenvalues ---    0.17004   0.17602   0.18673   0.19876   0.20904
     Eigenvalues ---    0.21273   0.21700   0.22138   0.22382   0.22606
     Eigenvalues ---    0.22811   0.22901   0.23121   0.23496   0.23732
     Eigenvalues ---    0.24039   0.24261   0.24438   0.24780   0.24979
     Eigenvalues ---    0.25465   0.25888   0.26427   0.27039   0.27445
     Eigenvalues ---    0.27943   0.28077   0.28132   0.28228   0.29493
     Eigenvalues ---    0.30024   0.30421   0.31064   0.31477   0.31700
     Eigenvalues ---    0.31804   0.33604   0.33657   0.33659   0.33669
     Eigenvalues ---    0.33672   0.33815   0.33838   0.33863   0.33896
     Eigenvalues ---    0.33914   0.33968   0.33984   0.33998   0.34023
     Eigenvalues ---    0.34041   0.34050   0.34089   0.34100   0.34102
     Eigenvalues ---    0.34161   0.34167   0.34179   0.34180   0.34197
     Eigenvalues ---    0.34226   0.34237   0.34251   0.34310   0.34525
     Eigenvalues ---    0.34664   0.35397   0.36084   0.36307   0.36330
     Eigenvalues ---    0.36373   0.36393   0.36468   0.37368   0.39211
     Eigenvalues ---    0.39446   0.40257   0.42373   0.42517   0.42778
     Eigenvalues ---    0.45176   0.45197   0.45387   0.45529   0.45588
     Eigenvalues ---    0.45595   0.45668   0.45764   0.47494   0.48568
     Eigenvalues ---    0.49182   0.49477   0.51262   0.53416   0.54853
     Eigenvalues ---    0.54931   0.54993   0.55514   0.71665   0.77246
     Eigenvalues ---    0.793511000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   9.73D-05 Eigenvector:
                         D180       D44       D39       R68       D38
   1                    0.57986  -0.54855  -0.51069  -0.15736   0.06031
                          D36       D40       D37      D157      D203
   1                    0.05903   0.05855   0.05568  -0.04774   0.04663
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    52   51   50   49   48
 RFO step:  Lambda=-1.38229323D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.60098   -0.59745   -0.20349    0.22843   -0.02848
 Iteration  1 RMS(Cart)=  0.00019697 RMS(Int)=  0.00000003
 Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.62599   0.00000   0.00000   0.00000   0.00000  -8.62599
    Y1       -5.90250   0.00000   0.00000   0.00000   0.00000  -5.90250
    Z1       -4.88166   0.00000   0.00000   0.00000   0.00000  -4.88166
    X8      -10.12299   0.00000   0.00000   0.00000   0.00000 -10.12299
    Y8       -0.74184   0.00000   0.00000   0.00000   0.00000  -0.74184
    Z8        0.32695   0.00000   0.00000   0.00000   0.00000   0.32695
   X14       -1.25140   0.00000   0.00000   0.00000   0.00000  -1.25140
   Y14       -8.93547   0.00000   0.00000   0.00000   0.00000  -8.93547
   Z14        6.01582   0.00000   0.00000   0.00000   0.00000   6.01582
   X21        7.85811   0.00000   0.00000   0.00000   0.00000   7.85811
   Y21       -8.93913   0.00000   0.00000   0.00000   0.00000  -8.93913
   Z21       -0.89220   0.00000   0.00000   0.00000   0.00000  -0.89220
    R1        2.93371   0.00000   0.00000   0.00000   0.00000   2.93372
    R2        2.07188   0.00000   0.00000   0.00000   0.00000   2.07187
    R3        2.07048   0.00000   0.00000   0.00000   0.00000   2.07048
    R4        2.07543   0.00000   0.00000   0.00000   0.00000   2.07543
    R5        2.84119   0.00000   0.00000   0.00000   0.00000   2.84120
    R6        2.06970   0.00000   0.00000   0.00000   0.00000   2.06970
    R7        2.07883   0.00000   0.00000   0.00000   0.00000   2.07883
    R8        2.62224   0.00000   0.00000   0.00000   0.00000   2.62224
    R9        2.65292   0.00000   0.00000   0.00000   0.00000   2.65292
   R10        2.65442   0.00000   0.00000   0.00000   0.00000   2.65443
   R11        2.03789   0.00000   0.00000   0.00000   0.00000   2.03790
   R12        2.59873   0.00000   0.00000   0.00000   0.00000   2.59873
   R13        1.91229   0.00000   0.00000   0.00000   0.00000   1.91229
   R14        2.53342   0.00000   0.00000   0.00000   0.00000   2.53342
   R15        2.03598   0.00000   0.00000   0.00000   0.00000   2.03598
   R16        4.14758   0.00000   0.00005   0.00003   0.00007   4.14766
   R17        2.91800   0.00000   0.00000   0.00000   0.00000   2.91800
   R18        2.07398   0.00000   0.00000   0.00000   0.00000   2.07398
   R19        2.07706   0.00000   0.00000   0.00000   0.00000   2.07706
   R20        2.07473   0.00000   0.00000   0.00000   0.00000   2.07473
   R21        2.93149   0.00000   0.00000   0.00000   0.00000   2.93149
   R22        2.07609   0.00000   0.00000   0.00000   0.00000   2.07609
   R23        2.07335   0.00000   0.00000   0.00000   0.00000   2.07335
   R24        2.87124   0.00000   0.00000   0.00000   0.00000   2.87124
   R25        2.06921   0.00000   0.00000   0.00000   0.00000   2.06921
   R26        2.07527   0.00000   0.00000   0.00000   0.00000   2.07527
   R27        2.38012   0.00000   0.00000   0.00000   0.00000   2.38012
   R28        2.56764   0.00000   0.00000   0.00000  -0.00001   2.56764
   R29        2.11307   0.00000   0.00002   0.00001   0.00002   2.11310
   R30        2.91818   0.00000   0.00000   0.00000   0.00000   2.91819
   R31        2.07288   0.00000   0.00000   0.00000   0.00000   2.07288
   R32        2.07035   0.00000   0.00000   0.00000   0.00000   2.07035
   R33        2.07321   0.00000   0.00000   0.00000   0.00000   2.07321
   R34        2.84649   0.00000   0.00000   0.00000   0.00000   2.84649
   R35        2.07921   0.00000   0.00000   0.00000   0.00000   2.07921
   R36        2.07942   0.00000   0.00000   0.00000   0.00000   2.07942
   R37        2.62003   0.00000   0.00000   0.00000   0.00000   2.62003
   R38        2.65506   0.00000   0.00000   0.00000   0.00000   2.65506
   R39        2.65243   0.00000   0.00000   0.00000   0.00000   2.65243
   R40        2.03612   0.00000   0.00000   0.00000   0.00000   2.03612
   R41        2.59678   0.00000   0.00000   0.00000   0.00000   2.59678
   R42        1.91309   0.00000   0.00000   0.00000   0.00000   1.91309
   R43        2.53219   0.00000   0.00000   0.00000   0.00000   2.53219
   R44        2.04197   0.00000   0.00000   0.00000   0.00000   2.04197
   R45        3.91473   0.00000  -0.00005   0.00002  -0.00003   3.91470
   R46        2.91836   0.00000   0.00000   0.00000   0.00000   2.91836
   R47        2.07241   0.00000   0.00000   0.00000   0.00000   2.07241
   R48        2.07279   0.00000   0.00000   0.00000   0.00000   2.07279
   R49        2.07016   0.00000   0.00000   0.00000   0.00000   2.07016
   R50        2.84188   0.00000   0.00000   0.00000   0.00000   2.84188
   R51        2.07918   0.00000   0.00000   0.00000   0.00000   2.07918
   R52        2.07905   0.00000   0.00000   0.00000   0.00000   2.07905
   R53        2.61550   0.00000   0.00000   0.00000   0.00000   2.61551
   R54        2.65637   0.00000   0.00000   0.00000   0.00000   2.65637
   R55        2.64470   0.00000   0.00000   0.00000   0.00000   2.64470
   R56        2.03256   0.00000   0.00000   0.00000   0.00000   2.03256
   R57        2.59879   0.00000  -0.00001   0.00000  -0.00001   2.59878
   R58        1.91312   0.00000   0.00000   0.00000   0.00000   1.91312
   R59        2.52686   0.00000   0.00000   0.00000   0.00001   2.52687
   R60        2.03544   0.00000   0.00000   0.00000   0.00000   2.03544
   R61        3.79118   0.00000   0.00002   0.00001   0.00003   3.79121
   R62        1.85465   0.00000   0.00000   0.00000   0.00000   1.85465
   R63        2.50332   0.00000  -0.00002  -0.00002  -0.00004   2.50327
   R64        3.61863   0.00000   0.00001   0.00001   0.00002   3.61865
   R65        2.38157   0.00001   0.00001   0.00000   0.00001   2.38158
   R66        2.60116  -0.00001  -0.00001   0.00000  -0.00001   2.60115
   R67        2.87295   0.00000  -0.00001   0.00000  -0.00001   2.87294
   R68        6.64614   0.00000  -0.00023  -0.00012  -0.00035   6.64579
   R69        2.75950   0.00001   0.00001   0.00001   0.00002   2.75951
   R70        1.91374   0.00000   0.00000   0.00000   0.00000   1.91374
   R71        2.89963   0.00000   0.00000   0.00000   0.00000   2.89963
   R72        2.07095   0.00000  -0.00001   0.00000  -0.00001   2.07094
   R73        2.07315   0.00000   0.00000   0.00000   0.00000   2.07315
   R74        2.41532   0.00001   0.00001   0.00000   0.00001   2.41534
   R75        2.55332   0.00000   0.00000   0.00000  -0.00001   2.55332
   R76        4.22564   0.00000  -0.00001  -0.00004  -0.00005   4.22559
   R77        1.91782   0.00000   0.00000   0.00000   0.00000   1.91782
   R78        2.78534   0.00000   0.00000   0.00000   0.00000   2.78534
   R79        2.07025   0.00000   0.00000   0.00000   0.00000   2.07025
   R80        2.06271   0.00000   0.00000   0.00000   0.00000   2.06271
   R81        2.07067   0.00000   0.00000   0.00000   0.00000   2.07068
   R82        2.07146   0.00000   0.00000   0.00000   0.00000   2.07145
   R83        2.06926   0.00000   0.00000   0.00000   0.00000   2.06926
   R84        2.06970   0.00000   0.00000   0.00000   0.00000   2.06970
    A1        1.92444   0.00000   0.00000   0.00000   0.00000   1.92443
    A2        1.93220   0.00000   0.00000   0.00000   0.00000   1.93220
    A3        1.94968   0.00000   0.00000   0.00000   0.00000   1.94968
    A4        1.88886   0.00000   0.00000   0.00000   0.00000   1.88886
    A5        1.87937   0.00000   0.00000   0.00000   0.00000   1.87937
    A6        1.88728   0.00000   0.00000   0.00000   0.00000   1.88729
    A7        1.97924   0.00000   0.00001   0.00001   0.00002   1.97926
    A8        1.90611   0.00000   0.00000   0.00000   0.00000   1.90611
    A9        1.90974   0.00000   0.00000  -0.00001  -0.00001   1.90974
   A10        1.88479   0.00000  -0.00001   0.00000  -0.00001   1.88479
   A11        1.92204   0.00000   0.00000   0.00000  -0.00001   1.92204
   A12        1.85777   0.00000   0.00000   0.00000   0.00000   1.85777
   A13        2.30625   0.00000  -0.00001   0.00000  -0.00001   2.30624
   A14        2.14574   0.00000   0.00001   0.00000   0.00001   2.14575
   A15        1.83073   0.00000   0.00000   0.00000   0.00000   1.83072
   A16        1.91810   0.00000   0.00000   0.00000   0.00000   1.91810
   A17        2.24047   0.00000   0.00000   0.00000   0.00000   2.24047
   A18        2.12459   0.00000   0.00000   0.00000   0.00000   2.12460
   A19        1.89538   0.00000   0.00000   0.00000   0.00000   1.89539
   A20        2.19121   0.00000   0.00000   0.00000   0.00000   2.19122
   A21        2.19657   0.00000   0.00000   0.00000   0.00000   2.19657
   A22        1.92252   0.00000   0.00000   0.00000   0.00000   1.92252
   A23        2.16192   0.00000   0.00000   0.00000   0.00000   2.16192
   A24        2.19874   0.00000   0.00000   0.00000   0.00000   2.19874
   A25        1.85804   0.00000   0.00000   0.00000   0.00000   1.85803
   A26        2.21596   0.00000   0.00001   0.00002   0.00003   2.21599
   A27        2.20521   0.00000  -0.00001  -0.00001  -0.00002   2.20519
   A28        1.93930   0.00000   0.00000   0.00000   0.00000   1.93930
   A29        1.93532   0.00000   0.00000   0.00000   0.00000   1.93532
   A30        1.93064   0.00000   0.00000   0.00000   0.00000   1.93064
   A31        1.89107   0.00000   0.00000   0.00000   0.00000   1.89107
   A32        1.88217   0.00000   0.00000   0.00000   0.00000   1.88217
   A33        1.88338   0.00000   0.00000   0.00000   0.00000   1.88338
   A34        1.97290   0.00000  -0.00001   0.00000  -0.00001   1.97289
   A35        1.91442   0.00000   0.00000   0.00000   0.00000   1.91442
   A36        1.91229   0.00000   0.00000   0.00000   0.00000   1.91230
   A37        1.89346   0.00000   0.00000   0.00000   0.00000   1.89346
   A38        1.89514   0.00000   0.00000   0.00000   0.00000   1.89515
   A39        1.87285   0.00000   0.00000   0.00000   0.00000   1.87285
   A40        1.93176   0.00000   0.00000   0.00000   0.00000   1.93175
   A41        1.93760   0.00000   0.00000   0.00000   0.00000   1.93760
   A42        1.90447   0.00000   0.00000   0.00000   0.00000   1.90447
   A43        1.90586   0.00000   0.00000   0.00000   0.00000   1.90587
   A44        1.89118   0.00000   0.00000   0.00000   0.00000   1.89118
   A45        1.89196   0.00000   0.00000   0.00000   0.00000   1.89196
   A46        2.14474   0.00000   0.00000   0.00000   0.00000   2.14475
   A47        2.00890   0.00000   0.00000   0.00000   0.00000   2.00890
   A48        2.12859   0.00000   0.00000   0.00000   0.00000   2.12858
   A49        1.91284   0.00000   0.00001  -0.00001  -0.00001   1.91283
   A50        1.93995   0.00000   0.00000   0.00000   0.00000   1.93995
   A51        1.92277   0.00000   0.00000   0.00000   0.00000   1.92277
   A52        1.94184   0.00000   0.00000   0.00000   0.00000   1.94184
   A53        1.87900   0.00000   0.00000   0.00000   0.00000   1.87900
   A54        1.89208   0.00000   0.00000   0.00000   0.00000   1.89208
   A55        1.88617   0.00000   0.00000   0.00000   0.00000   1.88617
   A56        1.97429   0.00000   0.00001   0.00000   0.00001   1.97430
   A57        1.90362   0.00000   0.00000   0.00000   0.00000   1.90362
   A58        1.90611   0.00000   0.00000   0.00000   0.00000   1.90610
   A59        1.91040   0.00000   0.00000   0.00000  -0.00001   1.91039
   A60        1.90920   0.00000   0.00000   0.00000   0.00000   1.90920
   A61        1.85651   0.00000   0.00000   0.00000   0.00000   1.85651
   A62        2.31170   0.00000   0.00000   0.00000   0.00000   2.31170
   A63        2.14424   0.00000   0.00000  -0.00001  -0.00001   2.14424
   A64        1.82716   0.00000   0.00000   0.00000   0.00000   1.82716
   A65        1.91148   0.00000   0.00000   0.00000   0.00000   1.91147
   A66        2.24961   0.00000   0.00000   0.00000   0.00000   2.24961
   A67        2.12177   0.00000   0.00000   0.00000   0.00000   2.12177
   A68        1.90727   0.00000   0.00000   0.00000   0.00000   1.90727
   A69        2.18999   0.00000   0.00000   0.00000   0.00000   2.18999
   A70        2.18583   0.00000   0.00000   0.00000   0.00000   2.18582
   A71        1.90532   0.00000   0.00000   0.00000   0.00000   1.90532
   A72        2.19932   0.00000   0.00000   0.00000   0.00001   2.19932
   A73        2.17846   0.00000   0.00000   0.00000  -0.00001   2.17846
   A74        1.87354   0.00000   0.00000   0.00000   0.00000   1.87355
   A75        2.20292   0.00000  -0.00001   0.00001   0.00000   2.20292
   A76        2.20668   0.00000   0.00001  -0.00001   0.00000   2.20668
   A77        1.94016   0.00000   0.00000   0.00000   0.00000   1.94016
   A78        1.94146   0.00000   0.00000   0.00000   0.00000   1.94146
   A79        1.92393   0.00000   0.00000   0.00000   0.00000   1.92393
   A80        1.89281   0.00000   0.00000   0.00000   0.00000   1.89280
   A81        1.88010   0.00000   0.00000   0.00000   0.00000   1.88010
   A82        1.88331   0.00000   0.00000   0.00000   0.00000   1.88331
   A83        1.94978   0.00000   0.00001   0.00000   0.00000   1.94978
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   D161      -0.00675   0.00000   0.00002  -0.00002   0.00000  -0.00675
   D162      -1.30749   0.00000  -0.00001  -0.00003  -0.00004  -1.30753
   D163      -2.60938   0.00000   0.00001  -0.00001   0.00001  -2.60937
   D164      -0.44936   0.00000   0.00002   0.00001   0.00003  -0.44933
   D165      -2.35330   0.00000   0.00008   0.00006   0.00014  -2.35316
   D166       2.62914   0.00000   0.00005   0.00006   0.00010   2.62925
   D167       1.32726   0.00000   0.00007   0.00007   0.00015   1.32741
   D168       0.89895   0.00000  -0.00008  -0.00001  -0.00008   0.89887
   D169      -2.26065   0.00000  -0.00004  -0.00002  -0.00006  -2.26071
   D170       0.03280   0.00000   0.00011  -0.00001   0.00010   0.03290
   D171      -3.12349   0.00000  -0.00002   0.00001   0.00000  -3.12349
   D172      -3.09176   0.00000   0.00008   0.00001   0.00008  -3.09168
   D173       0.03514   0.00000  -0.00005   0.00003  -0.00002   0.03512
   D174      -1.12379   0.00000   0.00009   0.00011   0.00021  -1.12358
   D175       0.91758   0.00000   0.00010   0.00011   0.00021   0.91778
   D176       3.04443   0.00000   0.00009   0.00011   0.00020   3.04462
   D177       2.00079   0.00000   0.00013   0.00010   0.00023   2.00102
   D178      -2.24103   0.00000   0.00013   0.00010   0.00023  -2.24080
   D179      -0.11418   0.00000   0.00012   0.00010   0.00022  -0.11396
   D180       0.25504   0.00000  -0.00001   0.00034   0.00033   0.25537
   D181       2.92320   0.00000   0.00003   0.00002   0.00005   2.92324
   D182       1.28157   0.00000   0.00003   0.00004   0.00007   1.28164
   D183      -1.74940   0.00000   0.00002   0.00003   0.00005  -1.74935
   D184      -0.24308   0.00000   0.00005   0.00003   0.00008  -0.24300
   D185      -1.77033   0.00000   0.00005   0.00005   0.00009  -1.77024
   D186       0.26357   0.00000   0.00004   0.00004   0.00009   0.26366
   D187       2.33079   0.00000   0.00006   0.00004   0.00010   2.33089
   D188       1.38593   0.00000   0.00017   0.00002   0.00020   1.38613
   D189      -2.86334   0.00000   0.00017   0.00002   0.00019  -2.86316
   D190      -0.79612   0.00000   0.00019   0.00002   0.00020  -0.79592
   D191       0.77957   0.00000  -0.00008   0.00002  -0.00006   0.77951
   D192      -2.40263   0.00000  -0.00006   0.00000  -0.00006  -2.40269
   D193      -1.28399   0.00000  -0.00007   0.00002  -0.00004  -1.28403
   D194       1.81700   0.00000  -0.00004   0.00000  -0.00004   1.81695
   D195       2.94962   0.00000  -0.00010   0.00003  -0.00008   2.94955
   D196      -0.23258   0.00000  -0.00008   0.00000  -0.00008  -0.23265
   D197       1.27588   0.00000   0.00009   0.00001   0.00010   1.27599
   D198      -1.82237   0.00000   0.00007   0.00004   0.00010  -1.82227
   D199      -0.00431   0.00000  -0.00006   0.00000  -0.00006  -0.00437
   D200      -2.96692   0.00000  -0.00003   0.00001  -0.00002  -2.96694
   D201       3.09588   0.00000  -0.00004  -0.00002  -0.00006   3.09583
   D202       0.13327   0.00000  -0.00001  -0.00001  -0.00002   0.13325
   D203       1.94468   0.00000  -0.00007  -0.00003  -0.00010   1.94458
   D204      -2.74199   0.00000  -0.00005  -0.00003  -0.00007  -2.74206
   D205       0.25527   0.00000  -0.00006  -0.00003  -0.00009   0.25517
   D206      -1.23060   0.00000  -0.00005  -0.00003  -0.00008  -1.23068
   D207      -2.28313   0.00000  -0.00005   0.00000  -0.00005  -2.28317
   D208      -0.19363   0.00000  -0.00004   0.00000  -0.00004  -0.19367
   D209       1.88541   0.00000  -0.00003   0.00000  -0.00003   1.88538
   D210       1.03557   0.00000  -0.00002   0.00001  -0.00001   1.03557
   D211       3.12507   0.00000  -0.00001   0.00001   0.00000   3.12507
   D212      -1.07908   0.00000   0.00000   0.00001   0.00001  -1.07907
         Item               Value     Threshold  Converged?
 Maximum Force            0.000007     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001392     0.001800     YES
 RMS     Displacement     0.000197     0.001200     YES
 Predicted change in Energy=-3.726899D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -4.5647         -DE/DX =    0.0                 !
 ! Y1    R(1,-2)                -3.1235         -DE/DX =    0.0                 !
 ! Z1    R(1,-3)                -2.5833         -DE/DX =    0.0                 !
 ! X8    R(8,-1)                -5.3569         -DE/DX =    0.0                 !
 ! Y8    R(8,-2)                -0.3926         -DE/DX =    0.0                 !
 ! Z8    R(8,-3)                 0.173          -DE/DX =    0.0                 !
 ! X14   R(14,-1)               -0.6622         -DE/DX =    0.0                 !
 ! Y14   R(14,-2)               -4.7284         -DE/DX =    0.0                 !
 ! Z14   R(14,-3)                3.1834         -DE/DX =    0.0                 !
 ! X21   R(21,-1)                4.1583         -DE/DX =    0.0                 !
 ! Y21   R(21,-2)               -4.7304         -DE/DX =    0.0                 !
 ! Z21   R(21,-3)               -0.4721         -DE/DX =    0.0                 !
 ! R1    R(1,2)                  1.5525         -DE/DX =    0.0                 !
 ! R2    R(1,28)                 1.0964         -DE/DX =    0.0                 !
 ! R3    R(1,29)                 1.0956         -DE/DX =    0.0                 !
 ! R4    R(1,30)                 1.0983         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5035         -DE/DX =    0.0                 !
 ! R6    R(2,31)                 1.0952         -DE/DX =    0.0                 !
 ! R7    R(2,32)                 1.1001         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.3876         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.4039         -DE/DX =    0.0                 !
 ! R10   R(4,7)                  1.4047         -DE/DX =    0.0                 !
 ! R11   R(4,33)                 1.0784         -DE/DX =    0.0                 !
 ! R12   R(5,6)                  1.3752         -DE/DX =    0.0                 !
 ! R13   R(5,34)                 1.0119         -DE/DX =    0.0                 !
 ! R14   R(6,7)                  1.3406         -DE/DX =    0.0                 !
 ! R15   R(6,35)                 1.0774         -DE/DX =    0.0                 !
 ! R16   R(7,81)                 2.1948         -DE/DX =    0.0                 !
 ! R17   R(8,9)                  1.5441         -DE/DX =    0.0                 !
 ! R18   R(8,36)                 1.0975         -DE/DX =    0.0                 !
 ! R19   R(8,37)                 1.0991         -DE/DX =    0.0                 !
 ! R20   R(8,38)                 1.0979         -DE/DX =    0.0                 !
 ! R21   R(9,10)                 1.5513         -DE/DX =    0.0                 !
 ! R22   R(9,39)                 1.0986         -DE/DX =    0.0                 !
 ! R23   R(9,40)                 1.0972         -DE/DX =    0.0                 !
 ! R24   R(10,11)                1.5194         -DE/DX =    0.0                 !
 ! R25   R(10,41)                1.095          -DE/DX =    0.0                 !
 ! R26   R(10,42)                1.0982         -DE/DX =    0.0                 !
 ! R27   R(11,12)                1.2595         -DE/DX =    0.0                 !
 ! R28   R(11,13)                1.3587         -DE/DX =    0.0                 !
 ! R29   R(13,61)                1.1182         -DE/DX =    0.0                 !
 ! R30   R(14,15)                1.5442         -DE/DX =    0.0                 !
 ! R31   R(14,43)                1.0969         -DE/DX =    0.0                 !
 ! R32   R(14,44)                1.0956         -DE/DX =    0.0                 !
 ! R33   R(14,45)                1.0971         -DE/DX =    0.0                 !
 ! R34   R(15,16)                1.5063         -DE/DX =    0.0                 !
 ! R35   R(15,46)                1.1003         -DE/DX =    0.0                 !
 ! R36   R(15,47)                1.1004         -DE/DX =    0.0                 !
 ! R37   R(16,17)                1.3865         -DE/DX =    0.0                 !
 ! R38   R(16,18)                1.405          -DE/DX =    0.0                 !
 ! R39   R(17,20)                1.4036         -DE/DX =    0.0                 !
 ! R40   R(17,48)                1.0775         -DE/DX =    0.0                 !
 ! R41   R(18,19)                1.3742         -DE/DX =    0.0                 !
 ! R42   R(18,49)                1.0124         -DE/DX =    0.0                 !
 ! R43   R(19,20)                1.34           -DE/DX =    0.0                 !
 ! R44   R(19,50)                1.0806         -DE/DX =    0.0                 !
 ! R45   R(20,81)                2.0716         -DE/DX =    0.0                 !
 ! R46   R(21,22)                1.5443         -DE/DX =    0.0                 !
 ! R47   R(21,51)                1.0967         -DE/DX =    0.0                 !
 ! R48   R(21,52)                1.0969         -DE/DX =    0.0                 !
 ! R49   R(21,53)                1.0955         -DE/DX =    0.0                 !
 ! R50   R(22,23)                1.5039         -DE/DX =    0.0                 !
 ! R51   R(22,54)                1.1003         -DE/DX =    0.0                 !
 ! R52   R(22,55)                1.1002         -DE/DX =    0.0                 !
 ! R53   R(23,24)                1.3841         -DE/DX =    0.0                 !
 ! R54   R(23,25)                1.4057         -DE/DX =    0.0                 !
 ! R55   R(24,27)                1.3995         -DE/DX =    0.0                 !
 ! R56   R(24,56)                1.0756         -DE/DX =    0.0                 !
 ! R57   R(25,26)                1.3752         -DE/DX =    0.0                 !
 ! R58   R(25,57)                1.0124         -DE/DX =    0.0                 !
 ! R59   R(26,27)                1.3372         -DE/DX =    0.0                 !
 ! R60   R(26,58)                1.0771         -DE/DX =    0.0                 !
 ! R61   R(27,81)                2.0062         -DE/DX =    0.0                 !
 ! R62   R(59,60)                0.9814         -DE/DX =    0.0                 !
 ! R63   R(59,61)                1.3247         -DE/DX =    0.0                 !
 ! R64   R(59,81)                1.9149         -DE/DX =    0.0                 !
 ! R65   R(62,63)                1.2603         -DE/DX =    0.0                 !
 ! R66   R(62,64)                1.3765         -DE/DX =    0.0                 !
 ! R67   R(62,77)                1.5203         -DE/DX =    0.0                 !
 ! R68   R(63,81)                3.517          -DE/DX =    0.0                 !
 ! R69   R(64,65)                1.4603         -DE/DX =    0.0                 !
 ! R70   R(64,71)                1.0127         -DE/DX =    0.0                 !
 ! R71   R(65,66)                1.5344         -DE/DX =    0.0                 !
 ! R72   R(65,69)                1.0959         -DE/DX =    0.0                 !
 ! R73   R(65,70)                1.0971         -DE/DX =    0.0                 !
 ! R74   R(66,67)                1.2781         -DE/DX =    0.0                 !
 ! R75   R(66,68)                1.3512         -DE/DX =    0.0                 !
 ! R76   R(67,81)                2.2361         -DE/DX =    0.0                 !
 ! R77   R(68,72)                1.0149         -DE/DX =    0.0                 !
 ! R78   R(68,73)                1.4739         -DE/DX =    0.0                 !
 ! R79   R(73,74)                1.0955         -DE/DX =    0.0                 !
 ! R80   R(73,75)                1.0915         -DE/DX =    0.0                 !
 ! R81   R(73,76)                1.0958         -DE/DX =    0.0                 !
 ! R82   R(77,78)                1.0962         -DE/DX =    0.0                 !
 ! R83   R(77,79)                1.095          -DE/DX =    0.0                 !
 ! R84   R(77,80)                1.0952         -DE/DX =    0.0                 !
 ! A1    A(2,1,28)             110.2621         -DE/DX =    0.0                 !
 ! A2    A(2,1,29)             110.7071         -DE/DX =    0.0                 !
 ! A3    A(2,1,30)             111.7084         -DE/DX =    0.0                 !
 ! A4    A(28,1,29)            108.2238         -DE/DX =    0.0                 !
 ! A5    A(28,1,30)            107.6802         -DE/DX =    0.0                 !
 ! A6    A(29,1,30)            108.1335         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              113.4022         -DE/DX =    0.0                 !
 ! A8    A(1,2,31)             109.2122         -DE/DX =    0.0                 !
 ! A9    A(1,2,32)             109.4203         -DE/DX =    0.0                 !
 ! A10   A(3,2,31)             107.9906         -DE/DX =    0.0                 !
 ! A11   A(3,2,32)             110.1249         -DE/DX =    0.0                 !
 ! A12   A(31,2,32)            106.4424         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              132.1382         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              122.9417         -DE/DX =    0.0                 !
 ! A15   A(4,3,5)              104.8928         -DE/DX =    0.0                 !
 ! A16   A(3,4,7)              109.8989         -DE/DX =    0.0                 !
 ! A17   A(3,4,33)             128.3695         -DE/DX =    0.0                 !
 ! A18   A(7,4,33)             121.7302         -DE/DX =    0.0                 !
 ! A19   A(3,5,6)              108.5976         -DE/DX =    0.0                 !
 ! A20   A(3,5,34)             125.5473         -DE/DX =    0.0                 !
 ! A21   A(6,5,34)             125.8541         -DE/DX =    0.0                 !
 ! A22   A(5,6,7)              110.1524         -DE/DX =    0.0                 !
 ! A23   A(5,6,35)             123.869          -DE/DX =    0.0                 !
 ! A24   A(7,6,35)             125.9783         -DE/DX =    0.0                 !
 ! A25   A(4,7,6)              106.4576         -DE/DX =    0.0                 !
 ! A26   A(4,7,81)             126.9651         -DE/DX =    0.0                 !
 ! A27   A(6,7,81)             126.3493         -DE/DX =    0.0                 !
 ! A28   A(9,8,36)             111.114          -DE/DX =    0.0                 !
 ! A29   A(9,8,37)             110.8858         -DE/DX =    0.0                 !
 ! A30   A(9,8,38)             110.6176         -DE/DX =    0.0                 !
 ! A31   A(36,8,37)            108.3505         -DE/DX =    0.0                 !
 ! A32   A(36,8,38)            107.8403         -DE/DX =    0.0                 !
 ! A33   A(37,8,38)            107.9099         -DE/DX =    0.0                 !
 ! A34   A(8,9,10)             113.0389         -DE/DX =    0.0                 !
 ! A35   A(8,9,39)             109.6881         -DE/DX =    0.0                 !
 ! A36   A(8,9,40)             109.5664         -DE/DX =    0.0                 !
 ! A37   A(10,9,39)            108.4873         -DE/DX =    0.0                 !
 ! A38   A(10,9,40)            108.5838         -DE/DX =    0.0                 !
 ! A39   A(39,9,40)            107.3062         -DE/DX =    0.0                 !
 ! A40   A(9,10,11)            110.6814         -DE/DX =    0.0                 !
 ! A41   A(9,10,41)            111.0163         -DE/DX =    0.0                 !
 ! A42   A(9,10,42)            109.1179         -DE/DX =    0.0                 !
 ! A43   A(11,10,41)           109.1979         -DE/DX =    0.0                 !
 ! A44   A(11,10,42)           108.3567         -DE/DX =    0.0                 !
 ! A45   A(41,10,42)           108.4011         -DE/DX =    0.0                 !
 ! A46   A(10,11,12)           122.8848         -DE/DX =    0.0                 !
 ! A47   A(10,11,13)           115.1014         -DE/DX =    0.0                 !
 ! A48   A(12,11,13)           121.9591         -DE/DX =    0.0                 !
 ! A49   A(11,13,61)           109.5976         -DE/DX =    0.0                 !
 ! A50   A(15,14,43)           111.1511         -DE/DX =    0.0                 !
 ! A51   A(15,14,44)           110.1668         -DE/DX =    0.0                 !
 ! A52   A(15,14,45)           111.2594         -DE/DX =    0.0                 !
 ! A53   A(43,14,44)           107.6589         -DE/DX =    0.0                 !
 ! A54   A(43,14,45)           108.4079         -DE/DX =    0.0                 !
 ! A55   A(44,14,45)           108.0695         -DE/DX =    0.0                 !
 ! A56   A(14,15,16)           113.1185         -DE/DX =    0.0                 !
 ! A57   A(14,15,46)           109.0695         -DE/DX =    0.0                 !
 ! A58   A(14,15,47)           109.2119         -DE/DX =    0.0                 !
 ! A59   A(16,15,46)           109.4576         -DE/DX =    0.0                 !
 ! A60   A(16,15,47)           109.3893         -DE/DX =    0.0                 !
 ! A61   A(46,15,47)           106.3701         -DE/DX =    0.0                 !
 ! A62   A(15,16,17)           132.4505         -DE/DX =    0.0                 !
 ! A63   A(15,16,18)           122.8562         -DE/DX =    0.0                 !
 ! A64   A(17,16,18)           104.6884         -DE/DX =    0.0                 !
 ! A65   A(16,17,20)           109.5195         -DE/DX =    0.0                 !
 ! A66   A(16,17,48)           128.8932         -DE/DX =    0.0                 !
 ! A67   A(20,17,48)           121.5687         -DE/DX =    0.0                 !
 ! A68   A(16,18,19)           109.2787         -DE/DX =    0.0                 !
 ! A69   A(16,18,49)           125.477          -DE/DX =    0.0                 !
 ! A70   A(19,18,49)           125.2386         -DE/DX =    0.0                 !
 ! A71   A(18,19,20)           109.1668         -DE/DX =    0.0                 !
 ! A72   A(18,19,50)           126.0117         -DE/DX =    0.0                 !
 ! A73   A(20,19,50)           124.8167         -DE/DX =    0.0                 !
 ! A74   A(17,20,19)           107.3462         -DE/DX =    0.0                 !
 ! A75   A(17,20,81)           126.218          -DE/DX =    0.0                 !
 ! A76   A(19,20,81)           126.4337         -DE/DX =    0.0                 !
 ! A77   A(22,21,51)           111.1629         -DE/DX =    0.0                 !
 ! A78   A(22,21,52)           111.2375         -DE/DX =    0.0                 !
 ! A79   A(22,21,53)           110.2329         -DE/DX =    0.0                 !
 ! A80   A(51,21,52)           108.4498         -DE/DX =    0.0                 !
 ! A81   A(51,21,53)           107.722          -DE/DX =    0.0                 !
 ! A82   A(52,21,53)           107.9057         -DE/DX =    0.0                 !
 ! A83   A(21,22,23)           111.7141         -DE/DX =    0.0                 !
 ! A84   A(21,22,54)           109.4143         -DE/DX =    0.0                 !
 ! A85   A(21,22,55)           109.2984         -DE/DX =    0.0                 !
 ! A86   A(23,22,54)           109.9185         -DE/DX =    0.0                 !
 ! A87   A(23,22,55)           109.9162         -DE/DX =    0.0                 !
 ! A88   A(54,22,55)           106.4356         -DE/DX =    0.0                 !
 ! A89   A(22,23,24)           130.8351         -DE/DX =    0.0                 !
 ! A90   A(22,23,25)           124.3767         -DE/DX =    0.0                 !
 ! A91   A(24,23,25)           104.788          -DE/DX =    0.0                 !
 ! A92   A(23,24,27)           109.6393         -DE/DX =    0.0                 !
 ! A93   A(23,24,56)           128.7852         -DE/DX =    0.0                 !
 ! A94   A(27,24,56)           121.5685         -DE/DX =    0.0                 !
 ! A95   A(23,25,26)           108.8863         -DE/DX =    0.0                 !
 ! A96   A(23,25,57)           125.6498         -DE/DX =    0.0                 !
 ! A97   A(26,25,57)           125.4638         -DE/DX =    0.0                 !
 ! A98   A(25,26,27)           109.3879         -DE/DX =    0.0                 !
 ! A99   A(25,26,58)           125.9414         -DE/DX =    0.0                 !
 ! A100  A(27,26,58)           124.6705         -DE/DX =    0.0                 !
 ! A101  A(24,27,26)           107.298          -DE/DX =    0.0                 !
 ! A102  A(24,27,81)           125.7863         -DE/DX =    0.0                 !
 ! A103  A(26,27,81)           126.8344         -DE/DX =    0.0                 !
 ! A104  A(60,59,61)           101.6682         -DE/DX =    0.0                 !
 ! A105  A(60,59,81)           114.5556         -DE/DX =    0.0                 !
 ! A106  A(61,59,81)           131.4542         -DE/DX =    0.0                 !
 ! A107  A(63,62,64)           121.9967         -DE/DX =    0.0                 !
 ! A108  A(63,62,77)           121.877          -DE/DX =    0.0                 !
 ! A109  A(64,62,77)           116.1189         -DE/DX =    0.0                 !
 ! A110  A(62,63,81)           110.1131         -DE/DX =    0.0                 !
 ! A111  A(62,64,65)           122.6683         -DE/DX =    0.0                 !
 ! A112  A(62,64,71)           118.7161         -DE/DX =    0.0                 !
 ! A113  A(65,64,71)           118.6104         -DE/DX =    0.0                 !
 ! A114  A(64,65,66)           113.6191         -DE/DX =    0.0                 !
 ! A115  A(64,65,69)           108.2088         -DE/DX =    0.0                 !
 ! A116  A(64,65,70)           109.7758         -DE/DX =    0.0                 !
 ! A117  A(66,65,69)           105.2848         -DE/DX =    0.0                 !
 ! A118  A(66,65,70)           111.0545         -DE/DX =    0.0                 !
 ! A119  A(69,65,70)           108.6645         -DE/DX =    0.0                 !
 ! A120  A(65,66,67)           120.9914         -DE/DX =    0.0                 !
 ! A121  A(65,66,68)           116.1951         -DE/DX =    0.0                 !
 ! A122  A(67,66,68)           122.7703         -DE/DX =    0.0                 !
 ! A123  A(66,67,81)           117.1441         -DE/DX =    0.0                 !
 ! A124  A(66,68,72)           118.2057         -DE/DX =    0.0                 !
 ! A125  A(66,68,73)           123.9744         -DE/DX =    0.0                 !
 ! A126  A(72,68,73)           117.0662         -DE/DX =    0.0                 !
 ! A127  A(68,73,74)           110.1057         -DE/DX =    0.0                 !
 ! A128  A(68,73,75)           108.3871         -DE/DX =    0.0                 !
 ! A129  A(68,73,76)           109.5073         -DE/DX =    0.0                 !
 ! A130  A(74,73,75)           109.4717         -DE/DX =    0.0                 !
 ! A131  A(74,73,76)           110.0735         -DE/DX =    0.0                 !
 ! A132  A(75,73,76)           109.266          -DE/DX =    0.0                 !
 ! A133  A(62,77,78)           109.0326         -DE/DX =    0.0                 !
 ! A134  A(62,77,79)           109.1489         -DE/DX =    0.0                 !
 ! A135  A(62,77,80)           113.359          -DE/DX =    0.0                 !
 ! A136  A(78,77,79)           107.3328         -DE/DX =    0.0                 !
 ! A137  A(78,77,80)           108.6629         -DE/DX =    0.0                 !
 ! A138  A(79,77,80)           109.1295         -DE/DX =    0.0                 !
 ! A139  A(7,81,20)            108.824          -DE/DX =    0.0                 !
 ! A140  A(7,81,27)             92.2287         -DE/DX =    0.0                 !
 ! A141  A(7,81,59)             97.7288         -DE/DX =    0.0                 !
 ! A142  A(7,81,63)            176.0521         -DE/DX =    0.0                 !
 ! A143  A(7,81,67)            102.3487         -DE/DX =    0.0                 !
 ! A144  A(20,81,27)            92.7714         -DE/DX =    0.0                 !
 ! A145  A(20,81,59)            90.5821         -DE/DX =    0.0                 !
 ! A146  A(20,81,63)            74.6812         -DE/DX =    0.0                 !
 ! A147  A(27,81,63)            85.7209         -DE/DX =    0.0                 !
 ! A148  A(27,81,67)            86.2959         -DE/DX =    0.0                 !
 ! A149  A(59,81,63)            83.9169         -DE/DX =    0.0                 !
 ! A150  A(59,81,67)            84.8053         -DE/DX =    0.0                 !
 ! A151  A(63,81,67)            74.1751         -DE/DX =    0.0                 !
 ! A152  L(13,61,59,1,-1)      177.2799         -DE/DX =    0.0                 !
 ! A153  L(20,81,67,7,-1)      211.1727         -DE/DX =    0.0                 !
 ! A154  L(27,81,59,7,-1)      189.9575         -DE/DX =    0.0                 !
 ! A155  L(13,61,59,1,-2)      190.8744         -DE/DX =    0.0                 !
 ! A156  L(20,81,67,7,-2)      179.6139         -DE/DX =    0.0                 !
 ! A157  L(27,81,59,7,-2)      186.9649         -DE/DX =    0.0                 !
 ! D1    D(28,1,2,3)           179.1258         -DE/DX =    0.0                 !
 ! D2    D(28,1,2,31)           58.6476         -DE/DX =    0.0                 !
 ! D3    D(28,1,2,32)          -57.5            -DE/DX =    0.0                 !
 ! D4    D(29,1,2,3)            59.3949         -DE/DX =    0.0                 !
 ! D5    D(29,1,2,31)          -61.0833         -DE/DX =    0.0                 !
 ! D6    D(29,1,2,32)         -177.2309         -DE/DX =    0.0                 !
 ! D7    D(30,1,2,3)           -61.1769         -DE/DX =    0.0                 !
 ! D8    D(30,1,2,31)          178.345          -DE/DX =    0.0                 !
 ! D9    D(30,1,2,32)           62.1974         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,4)           -107.8985         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,5)             69.9001         -DE/DX =    0.0                 !
 ! D12   D(31,2,3,4)            13.2687         -DE/DX =    0.0                 !
 ! D13   D(31,2,3,5)          -168.9326         -DE/DX =    0.0                 !
 ! D14   D(32,2,3,4)           129.1146         -DE/DX =    0.0                 !
 ! D15   D(32,2,3,5)           -53.0867         -DE/DX =    0.0                 !
 ! D16   D(2,3,4,7)            177.9343         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,33)            -2.4927         -DE/DX =    0.0                 !
 ! D18   D(5,3,4,7)             -0.1542         -DE/DX =    0.0                 !
 ! D19   D(5,3,4,33)           179.4188         -DE/DX =    0.0                 !
 ! D20   D(2,3,5,6)           -178.3254         -DE/DX =    0.0                 !
 ! D21   D(2,3,5,34)             2.0243         -DE/DX =    0.0                 !
 ! D22   D(4,3,5,6)             -0.0143         -DE/DX =    0.0                 !
 ! D23   D(4,3,5,34)          -179.6646         -DE/DX =    0.0                 !
 ! D24   D(3,4,7,6)              0.2683         -DE/DX =    0.0                 !
 ! D25   D(3,4,7,81)          -174.492          -DE/DX =    0.0                 !
 ! D26   D(33,4,7,6)          -179.3381         -DE/DX =    0.0                 !
 ! D27   D(33,4,7,81)            5.9015         -DE/DX =    0.0                 !
 ! D28   D(3,5,6,7)              0.1863         -DE/DX =    0.0                 !
 ! D29   D(3,5,6,35)          -179.601          -DE/DX =    0.0                 !
 ! D30   D(34,5,6,7)           179.8352         -DE/DX =    0.0                 !
 ! D31   D(34,5,6,35)            0.0479         -DE/DX =    0.0                 !
 ! D32   D(5,6,7,4)             -0.2756         -DE/DX =    0.0                 !
 ! D33   D(5,6,7,81)           174.5266         -DE/DX =    0.0                 !
 ! D34   D(35,6,7,4)           179.5061         -DE/DX =    0.0                 !
 ! D35   D(35,6,7,81)           -5.6917         -DE/DX =    0.0                 !
 ! D36   D(4,7,81,20)           95.953          -DE/DX =    0.0                 !
 ! D37   D(4,7,81,27)         -170.3553         -DE/DX =    0.0                 !
 ! D38   D(4,7,81,59)            2.6798         -DE/DX =    0.0                 !
 ! D39   D(4,7,81,63)         -111.7312         -DE/DX =    0.0                 !
 ! D40   D(4,7,81,67)          -83.661          -DE/DX =    0.0                 !
 ! D41   D(6,7,81,20)          -77.8044         -DE/DX =    0.0                 !
 ! D42   D(6,7,81,27)           15.8873         -DE/DX =    0.0                 !
 ! D43   D(6,7,81,59)         -171.0776         -DE/DX =    0.0                 !
 ! D44   D(6,7,81,63)           74.5115         -DE/DX =    0.0                 !
 ! D45   D(6,7,81,67)          102.5816         -DE/DX =    0.0                 !
 ! D46   D(36,8,9,10)           62.7166         -DE/DX =    0.0                 !
 ! D47   D(36,8,9,39)         -176.0756         -DE/DX =    0.0                 !
 ! D48   D(36,8,9,40)          -58.5278         -DE/DX =    0.0                 !
 ! D49   D(37,8,9,10)          -57.8518         -DE/DX =    0.0                 !
 ! D50   D(37,8,9,39)           63.356          -DE/DX =    0.0                 !
 ! D51   D(37,8,9,40)         -179.0962         -DE/DX =    0.0                 !
 ! D52   D(38,8,9,10)         -177.5368         -DE/DX =    0.0                 !
 ! D53   D(38,8,9,39)          -56.329          -DE/DX =    0.0                 !
 ! D54   D(38,8,9,40)           61.2188         -DE/DX =    0.0                 !
 ! D55   D(8,9,10,11)          -60.255          -DE/DX =    0.0                 !
 ! D56   D(8,9,10,41)           61.182          -DE/DX =    0.0                 !
 ! D57   D(8,9,10,42)         -179.4069         -DE/DX =    0.0                 !
 ! D58   D(39,9,10,11)         177.8603         -DE/DX =    0.0                 !
 ! D59   D(39,9,10,41)         -60.7027         -DE/DX =    0.0                 !
 ! D60   D(39,9,10,42)          58.7084         -DE/DX =    0.0                 !
 ! D61   D(40,9,10,11)          61.5434         -DE/DX =    0.0                 !
 ! D62   D(40,9,10,41)        -177.0196         -DE/DX =    0.0                 !
 ! D63   D(40,9,10,42)         -57.6085         -DE/DX =    0.0                 !
 ! D64   D(9,10,11,12)         -56.8131         -DE/DX =    0.0                 !
 ! D65   D(9,10,11,13)         120.5416         -DE/DX =    0.0                 !
 ! D66   D(41,10,11,12)       -179.3166         -DE/DX =    0.0                 !
 ! D67   D(41,10,11,13)         -1.962          -DE/DX =    0.0                 !
 ! D68   D(42,10,11,12)         62.7974         -DE/DX =    0.0                 !
 ! D69   D(42,10,11,13)       -119.8479         -DE/DX =    0.0                 !
 ! D70   D(10,11,13,61)       -171.3135         -DE/DX =    0.0                 !
 ! D71   D(12,11,13,61)          6.0682         -DE/DX =    0.0                 !
 ! D72   D(11,13,59,60)         -1.7156         -DE/DX =    0.0                 !
 ! D73   D(11,13,59,81)        132.4166         -DE/DX =    0.0                 !
 ! D74   D(43,14,15,16)        -60.6844         -DE/DX =    0.0                 !
 ! D75   D(43,14,15,46)         61.3755         -DE/DX =    0.0                 !
 ! D76   D(43,14,15,47)        177.2406         -DE/DX =    0.0                 !
 ! D77   D(44,14,15,16)       -179.9329         -DE/DX =    0.0                 !
 ! D78   D(44,14,15,46)        -57.8731         -DE/DX =    0.0                 !
 ! D79   D(44,14,15,47)         57.992          -DE/DX =    0.0                 !
 ! D80   D(45,14,15,16)         60.2357         -DE/DX =    0.0                 !
 ! D81   D(45,14,15,46)       -177.7044         -DE/DX =    0.0                 !
 ! D82   D(45,14,15,47)        -61.8393         -DE/DX =    0.0                 !
 ! D83   D(14,15,16,17)         14.0382         -DE/DX =    0.0                 !
 ! D84   D(14,15,16,18)       -166.8993         -DE/DX =    0.0                 !
 ! D85   D(46,15,16,17)       -107.8042         -DE/DX =    0.0                 !
 ! D86   D(46,15,16,18)         71.2583         -DE/DX =    0.0                 !
 ! D87   D(47,15,16,17)        136.014          -DE/DX =    0.0                 !
 ! D88   D(47,15,16,18)        -44.9236         -DE/DX =    0.0                 !
 ! D89   D(15,16,17,20)        179.369          -DE/DX =    0.0                 !
 ! D90   D(15,16,17,48)          0.9459         -DE/DX =    0.0                 !
 ! D91   D(18,16,17,20)          0.1832         -DE/DX =    0.0                 !
 ! D92   D(18,16,17,48)       -178.2399         -DE/DX =    0.0                 !
 ! D93   D(15,16,18,19)       -179.395          -DE/DX =    0.0                 !
 ! D94   D(15,16,18,49)         -0.2212         -DE/DX =    0.0                 !
 ! D95   D(17,16,18,19)         -0.1101         -DE/DX =    0.0                 !
 ! D96   D(17,16,18,49)        179.0637         -DE/DX =    0.0                 !
 ! D97   D(16,17,20,19)         -0.1929         -DE/DX =    0.0                 !
 ! D98   D(16,17,20,81)       -179.6922         -DE/DX =    0.0                 !
 ! D99   D(48,17,20,19)        178.3666         -DE/DX =    0.0                 !
 ! D100  D(48,17,20,81)         -1.1327         -DE/DX =    0.0                 !
 ! D101  D(16,18,19,20)         -0.0062         -DE/DX =    0.0                 !
 ! D102  D(16,18,19,50)       -179.2402         -DE/DX =    0.0                 !
 ! D103  D(49,18,19,20)       -179.1824         -DE/DX =    0.0                 !
 ! D104  D(49,18,19,50)          1.5836         -DE/DX =    0.0                 !
 ! D105  D(18,19,20,17)          0.1199         -DE/DX =    0.0                 !
 ! D106  D(18,19,20,81)        179.6177         -DE/DX =    0.0                 !
 ! D107  D(50,19,20,17)        179.3652         -DE/DX =    0.0                 !
 ! D108  D(50,19,20,81)         -1.137          -DE/DX =    0.0                 !
 ! D109  D(17,20,81,7)           0.0456         -DE/DX =    0.0                 !
 ! D110  D(17,20,81,27)        -93.2585         -DE/DX =    0.0                 !
 ! D111  D(17,20,81,59)         98.415          -DE/DX =    0.0                 !
 ! D112  D(17,20,81,63)       -178.0538         -DE/DX =    0.0                 !
 ! D113  D(19,20,81,7)        -179.3603         -DE/DX =    0.0                 !
 ! D114  D(19,20,81,27)         87.3356         -DE/DX =    0.0                 !
 ! D115  D(19,20,81,59)        -80.9909         -DE/DX =    0.0                 !
 ! D116  D(19,20,81,63)          2.5403         -DE/DX =    0.0                 !
 ! D117  D(51,21,22,23)        -60.7951         -DE/DX =    0.0                 !
 ! D118  D(51,21,22,54)        177.2559         -DE/DX =    0.0                 !
 ! D119  D(51,21,22,55)         61.0712         -DE/DX =    0.0                 !
 ! D120  D(52,21,22,23)         60.1714         -DE/DX =    0.0                 !
 ! D121  D(52,21,22,54)        -61.7775         -DE/DX =    0.0                 !
 ! D122  D(52,21,22,55)       -177.9623         -DE/DX =    0.0                 !
 ! D123  D(53,21,22,23)        179.8271         -DE/DX =    0.0                 !
 ! D124  D(53,21,22,54)         57.8781         -DE/DX =    0.0                 !
 ! D125  D(53,21,22,55)        -58.3066         -DE/DX =    0.0                 !
 ! D126  D(21,22,23,24)          6.373          -DE/DX =    0.0                 !
 ! D127  D(21,22,23,25)       -173.809          -DE/DX =    0.0                 !
 ! D128  D(54,22,23,24)        128.0314         -DE/DX =    0.0                 !
 ! D129  D(54,22,23,25)        -52.1506         -DE/DX =    0.0                 !
 ! D130  D(55,22,23,24)       -115.1368         -DE/DX =    0.0                 !
 ! D131  D(55,22,23,25)         64.6812         -DE/DX =    0.0                 !
 ! D132  D(22,23,24,27)       -179.9462         -DE/DX =    0.0                 !
 ! D133  D(22,23,24,56)          1.0165         -DE/DX =    0.0                 !
 ! D134  D(25,23,24,27)          0.2091         -DE/DX =    0.0                 !
 ! D135  D(25,23,24,56)       -178.8281         -DE/DX =    0.0                 !
 ! D136  D(22,23,25,26)        179.9246         -DE/DX =    0.0                 !
 ! D137  D(22,23,25,57)          0.0231         -DE/DX =    0.0                 !
 ! D138  D(24,23,25,26)         -0.2178         -DE/DX =    0.0                 !
 ! D139  D(24,23,25,57)        179.8807         -DE/DX =    0.0                 !
 ! D140  D(23,24,27,26)         -0.1256         -DE/DX =    0.0                 !
 ! D141  D(23,24,27,81)        176.7717         -DE/DX =    0.0                 !
 ! D142  D(56,24,27,26)        178.9936         -DE/DX =    0.0                 !
 ! D143  D(56,24,27,81)         -4.1091         -DE/DX =    0.0                 !
 ! D144  D(23,25,26,27)          0.1491         -DE/DX =    0.0                 !
 ! D145  D(23,25,26,58)       -179.7123         -DE/DX =    0.0                 !
 ! D146  D(57,25,26,27)       -179.9491         -DE/DX =    0.0                 !
 ! D147  D(57,25,26,58)          0.1895         -DE/DX =    0.0                 !
 ! D148  D(25,26,27,24)         -0.016          -DE/DX =    0.0                 !
 ! D149  D(25,26,27,81)       -176.8713         -DE/DX =    0.0                 !
 ! D150  D(58,26,27,24)        179.8476         -DE/DX =    0.0                 !
 ! D151  D(58,26,27,81)          2.9923         -DE/DX =    0.0                 !
 ! D152  D(24,27,81,7)         -80.8344         -DE/DX =    0.0                 !
 ! D153  D(24,27,81,20)         28.1413         -DE/DX =    0.0                 !
 ! D154  D(24,27,81,63)        102.5448         -DE/DX =    0.0                 !
 ! D155  D(24,27,81,67)        176.9288         -DE/DX =    0.0                 !
 ! D156  D(26,27,81,7)          95.4636         -DE/DX =    0.0                 !
 ! D157  D(26,27,81,20)       -155.5607         -DE/DX =    0.0                 !
 ! D158  D(26,27,81,63)        -81.1572         -DE/DX =    0.0                 !
 ! D159  D(26,27,81,67)         -6.7732         -DE/DX =    0.0                 !
 ! D160  D(60,59,81,7)         108.701          -DE/DX =    0.0                 !
 ! D161  D(60,59,81,20)         -0.3867         -DE/DX =    0.0                 !
 ! D162  D(60,59,81,63)        -74.9138         -DE/DX =    0.0                 !
 ! D163  D(60,59,81,67)       -149.5062         -DE/DX =    0.0                 !
 ! D164  D(61,59,81,7)         -25.7463         -DE/DX =    0.0                 !
 ! D165  D(61,59,81,20)       -134.834          -DE/DX =    0.0                 !
 ! D166  D(61,59,81,63)        150.6389         -DE/DX =    0.0                 !
 ! D167  D(61,59,81,67)         76.0465         -DE/DX =    0.0                 !
 ! D168  D(64,62,63,81)         51.5062         -DE/DX =    0.0                 !
 ! D169  D(77,62,63,81)       -129.5257         -DE/DX =    0.0                 !
 ! D170  D(63,62,64,65)          1.8792         -DE/DX =    0.0                 !
 ! D171  D(63,62,64,71)       -178.9625         -DE/DX =    0.0                 !
 ! D172  D(77,62,64,65)       -177.1449         -DE/DX =    0.0                 !
 ! D173  D(77,62,64,71)          2.0134         -DE/DX =    0.0                 !
 ! D174  D(63,62,77,78)        -64.3883         -DE/DX =    0.0                 !
 ! D175  D(63,62,77,79)         52.5732         -DE/DX =    0.0                 !
 ! D176  D(63,62,77,80)        174.4327         -DE/DX =    0.0                 !
 ! D177  D(64,62,77,78)        114.637          -DE/DX =    0.0                 !
 ! D178  D(64,62,77,79)       -128.4014         -DE/DX =    0.0                 !
 ! D179  D(64,62,77,80)         -6.5419         -DE/DX =    0.0                 !
 ! D180  D(62,63,81,7)          14.6127         -DE/DX =    0.0                 !
 ! D181  D(62,63,81,20)        167.4868         -DE/DX =    0.0                 !
 ! D182  D(62,63,81,27)         73.4287         -DE/DX =    0.0                 !
 ! D183  D(62,63,81,59)       -100.2331         -DE/DX =    0.0                 !
 ! D184  D(62,63,81,67)        -13.9274         -DE/DX =    0.0                 !
 ! D185  D(62,64,65,66)       -101.4327         -DE/DX =    0.0                 !
 ! D186  D(62,64,65,69)         15.1016         -DE/DX =    0.0                 !
 ! D187  D(62,64,65,70)        133.5446         -DE/DX =    0.0                 !
 ! D188  D(71,64,65,66)         79.4082         -DE/DX =    0.0                 !
 ! D189  D(71,64,65,69)       -164.0575         -DE/DX =    0.0                 !
 ! D190  D(71,64,65,70)        -45.6146         -DE/DX =    0.0                 !
 ! D191  D(64,65,66,67)         44.6661         -DE/DX =    0.0                 !
 ! D192  D(64,65,66,68)       -137.6606         -DE/DX =    0.0                 !
 ! D193  D(69,65,66,67)        -73.567          -DE/DX =    0.0                 !
 ! D194  D(69,65,66,68)        104.1063         -DE/DX =    0.0                 !
 ! D195  D(70,65,66,67)        169.0009         -DE/DX =    0.0                 !
 ! D196  D(70,65,66,68)        -13.3257         -DE/DX =    0.0                 !
 ! D197  D(65,66,67,81)         73.1027         -DE/DX =    0.0                 !
 ! D198  D(68,66,67,81)       -104.4144         -DE/DX =    0.0                 !
 ! D199  D(65,66,68,72)         -0.247          -DE/DX =    0.0                 !
 ! D200  D(65,66,68,73)       -169.9922         -DE/DX =    0.0                 !
 ! D201  D(67,66,68,72)        177.3809         -DE/DX =    0.0                 !
 ! D202  D(67,66,68,73)          7.6358         -DE/DX =    0.0                 !
 ! D203  D(66,67,81,7)         111.4218         -DE/DX =    0.0                 !
 ! D204  D(66,67,81,27)       -157.1044         -DE/DX =    0.0                 !
 ! D205  D(66,67,81,59)         14.6258         -DE/DX =    0.0                 !
 ! D206  D(66,67,81,63)        -70.5079         -DE/DX =    0.0                 !
 ! D207  D(66,68,73,74)       -130.8135         -DE/DX =    0.0                 !
 ! D208  D(66,68,73,75)        -11.0941         -DE/DX =    0.0                 !
 ! D209  D(66,68,73,76)        108.0258         -DE/DX =    0.0                 !
 ! D210  D(72,68,73,74)         59.334          -DE/DX =    0.0                 !
 ! D211  D(72,68,73,75)        179.0534         -DE/DX =    0.0                 !
 ! D212  D(72,68,73,76)        -61.8267         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C24H43CuN8O5(1+,2)
 Framework group  C1[X(C24H43CuN8O5)]
 Deg. of freedom   237
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.597957    3.271846   -2.263395
      2          6           0        4.067199    1.948415   -2.877352
      3          6           0        2.668832    1.607222   -2.443006
      4          6           0        2.170936    0.635443   -1.586701
      5          7           0        1.541571    2.332813   -2.859698
      6          6           0        0.427115    1.793937   -2.260740
      7          7           0        0.776344    0.763232   -1.477820
      8          6           0        5.405094    0.789311    0.714517
      9          6           0        5.902878   -0.363506    1.613176
     10          6           0        5.289512   -1.737025    1.234117
     11          6           0        3.775934   -1.702569    1.362397
     12          8           0        3.187151   -1.396078    2.432797
     13          8           0        3.094215   -1.973059    0.218604
     14          6           0        0.096248    4.811697    3.067968
     15          6           0       -0.541509    3.677283    3.899256
     16          6           0       -0.797566    2.428329    3.097083
     17          6           0       -0.357009    2.009796    1.850882
     18          7           0       -1.603545    1.375612    3.562055
     19          6           0       -1.634762    0.377190    2.618401
     20          7           0       -0.885719    0.740619    1.568455
     21          6           0       -4.381683    4.141672   -0.944523
     22          6           0       -4.802248    2.938142   -1.816072
     23          6           0       -3.852044    1.782405   -1.664514
     24          6           0       -2.777379    1.600187   -0.811560
     25          7           0       -3.909884    0.602229   -2.425966
     26          6           0       -2.894410   -0.235040   -2.027188
     27          7           0       -2.195145    0.349877   -1.048979
     28          1           0        5.623596    3.462427   -2.600757
     29          1           0        4.601787    3.217116   -1.169121
     30          1           0        3.983768    4.132500   -2.560445
     31          1           0        4.724343    1.124192   -2.580096
     32          1           0        4.118880    2.007655   -3.974609
     33          1           0        2.712911   -0.133393   -1.059334
     34          1           0        1.550127    3.117351   -3.498799
     35          1           0       -0.574125    2.160554   -2.415300
     36          1           0        4.321757    0.931568    0.817773
     37          1           0        5.628299    0.586607   -0.342454
     38          1           0        5.895805    1.732499    0.988356
     39          1           0        6.996744   -0.439818    1.545343
     40          1           0        5.655096   -0.146789    2.659799
     41          1           0        5.557799   -2.017806    0.210317
     42          1           0        5.677094   -2.504786    1.917007
     43          1           0        1.067794    4.505891    2.660756
     44          1           0        0.262098    5.693398    3.696771
     45          1           0       -0.552079    5.106064    2.233319
     46          1           0        0.117332    3.439292    4.747719
     47          1           0       -1.488204    4.033871    4.332220
     48          1           0        0.305823    2.510243    1.164480
     49          1           0       -2.076651    1.348801    4.456667
     50          1           0       -2.182672   -0.551125    2.693562
     51          1           0       -4.372581    3.876035    0.119451
     52          1           0       -3.383432    4.502694   -1.220728
     53          1           0       -5.087339    4.969296   -1.075569
     54          1           0       -4.849355    3.248884   -2.870483
     55          1           0       -5.819789    2.625698   -1.537874
     56          1           0       -2.400830    2.261481   -0.051441
     57          1           0       -4.586904    0.400489   -3.151127
     58          1           0       -2.683136   -1.210315   -2.432608
     59          8           0        0.792813   -1.392967    0.750398
     60          1           0        0.946649   -1.133432    1.684312
     61          1           0        2.005666   -1.769761    0.373782
     62          6           0       -3.255588   -3.227369    1.090254
     63          8           0       -2.775426   -2.291446    1.784362
     64          7           0       -2.455902   -4.086150    0.370756
     65          6           0       -0.997953   -4.005659    0.387190
     66          6           0       -0.405904   -3.323163   -0.853022
     67          8           0       -0.911312   -2.243710   -1.314508
     68          7           0        0.693740   -3.901337   -1.384183
     69          1           0       -0.699230   -3.376614    1.233391
     70          1           0       -0.572464   -5.007170    0.526796
     71          1           0       -2.895332   -4.811331   -0.182954
     72          1           0        1.059854   -4.736017   -0.937837
     73          6           0        1.523021   -3.283895   -2.434684
     74          1           0        1.698902   -3.999843   -3.245036
     75          1           0        0.991696   -2.414495   -2.826216
     76          1           0        2.477611   -2.960733   -2.004566
     77          6           0       -4.751774   -3.487159    1.017822
     78          1           0       -5.112118   -3.780571    2.010619
     79          1           0       -5.264779   -2.558792    0.745800
     80          1           0       -5.022406   -4.270005    0.301262
     81         29           0       -0.553005   -0.369549   -0.148605
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0939512      0.0734818      0.0624682

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -19.21141 -19.20243 -19.18897 -19.17328 -19.16990
 Alpha  occ. eigenvalues --  -14.49998 -14.48398 -14.48314 -14.46279 -14.45587
 Alpha  occ. eigenvalues --  -14.45416 -14.44008 -14.43179 -10.40681 -10.39986
 Alpha  occ. eigenvalues --  -10.36873 -10.36470 -10.34937 -10.34582 -10.34378
 Alpha  occ. eigenvalues --  -10.33117 -10.32600 -10.32328 -10.31494 -10.30435
 Alpha  occ. eigenvalues --  -10.30096 -10.29589 -10.29089 -10.28902 -10.28187
 Alpha  occ. eigenvalues --  -10.28001 -10.27176 -10.26121 -10.25635 -10.24319
 Alpha  occ. eigenvalues --  -10.23925 -10.22987  -4.49188  -3.03393  -2.99172
 Alpha  occ. eigenvalues --   -2.96597  -1.13889  -1.13748  -1.12922  -1.12540
 Alpha  occ. eigenvalues --   -1.12249  -1.11827  -1.03850  -1.02524  -1.01978
 Alpha  occ. eigenvalues --   -1.01334  -0.99706  -0.98090  -0.97639  -0.90146
 Alpha  occ. eigenvalues --   -0.88688  -0.88001  -0.86097  -0.84438  -0.83411
 Alpha  occ. eigenvalues --   -0.82151  -0.82032  -0.81728  -0.77623  -0.76015
 Alpha  occ. eigenvalues --   -0.74513  -0.73700  -0.73242  -0.72519  -0.72034
 Alpha  occ. eigenvalues --   -0.71174  -0.69539  -0.69249  -0.68809  -0.68534
 Alpha  occ. eigenvalues --   -0.68010  -0.66841  -0.64979  -0.63380  -0.63036
 Alpha  occ. eigenvalues --   -0.62637  -0.60933  -0.59546  -0.57533  -0.57185
 Alpha  occ. eigenvalues --   -0.56698  -0.56342  -0.55602  -0.55464  -0.55252
 Alpha  occ. eigenvalues --   -0.54848  -0.54592  -0.54102  -0.53998  -0.53717
 Alpha  occ. eigenvalues --   -0.53575  -0.53147  -0.53046  -0.52816  -0.52106
 Alpha  occ. eigenvalues --   -0.52004  -0.51812  -0.51677  -0.51543  -0.51343
 Alpha  occ. eigenvalues --   -0.50880  -0.50517  -0.50315  -0.49343  -0.49065
 Alpha  occ. eigenvalues --   -0.48338  -0.48125  -0.47809  -0.47583  -0.47033
 Alpha  occ. eigenvalues --   -0.46686  -0.46546  -0.46004  -0.45679  -0.45594
 Alpha  occ. eigenvalues --   -0.45556  -0.45280  -0.45166  -0.44889  -0.44723
 Alpha  occ. eigenvalues --   -0.44550  -0.44362  -0.44140  -0.43973  -0.43201
 Alpha  occ. eigenvalues --   -0.43002  -0.42593  -0.40528  -0.40334  -0.39245
 Alpha  occ. eigenvalues --   -0.38993  -0.38804  -0.38650  -0.37821  -0.37510
 Alpha  occ. eigenvalues --   -0.36728  -0.35535  -0.34824  -0.34535  -0.34221
 Alpha  occ. eigenvalues --   -0.34138  -0.33403  -0.32917  -0.32671  -0.32181
 Alpha  occ. eigenvalues --   -0.30697
 Alpha virt. eigenvalues --   -0.10011  -0.09751  -0.08630  -0.08374  -0.07730
 Alpha virt. eigenvalues --   -0.06359  -0.05805  -0.05677  -0.04847  -0.04645
 Alpha virt. eigenvalues --   -0.04622  -0.04016  -0.02311  -0.01518  -0.00217
 Alpha virt. eigenvalues --    0.00152   0.00291   0.01010   0.02327   0.02676
 Alpha virt. eigenvalues --    0.03177   0.03642   0.03994   0.04794   0.04914
 Alpha virt. eigenvalues --    0.05470   0.05710   0.06528   0.06728   0.07026
 Alpha virt. eigenvalues --    0.07471   0.07602   0.07882   0.08058   0.08309
 Alpha virt. eigenvalues --    0.08425   0.08891   0.09095   0.09331   0.09602
 Alpha virt. eigenvalues --    0.09808   0.10029   0.10128   0.10275   0.10773
 Alpha virt. eigenvalues --    0.11021   0.11231   0.11418   0.11666   0.11783
 Alpha virt. eigenvalues --    0.11827   0.11977   0.12342   0.12441   0.12638
 Alpha virt. eigenvalues --    0.12984   0.13116   0.13317   0.13593   0.13736
 Alpha virt. eigenvalues --    0.14116   0.14188   0.14566   0.14689   0.15186
 Alpha virt. eigenvalues --    0.15372   0.15528   0.15656   0.15861   0.16221
 Alpha virt. eigenvalues --    0.16528   0.16735   0.17392   0.17701   0.18147
 Alpha virt. eigenvalues --    0.18409   0.18836   0.19292   0.19502   0.19575
 Alpha virt. eigenvalues --    0.20248   0.20403   0.20528   0.20648   0.21104
 Alpha virt. eigenvalues --    0.21244   0.21731   0.22014   0.22354   0.22636
 Alpha virt. eigenvalues --    0.22888   0.23382   0.23522   0.23744   0.24307
 Alpha virt. eigenvalues --    0.24558   0.25093   0.25381   0.25712   0.25787
 Alpha virt. eigenvalues --    0.26134   0.26443   0.26711   0.27275   0.27485
 Alpha virt. eigenvalues --    0.27951   0.28177   0.29203   0.29463   0.30014
 Alpha virt. eigenvalues --    0.30379   0.30773   0.31455   0.31703   0.32366
 Alpha virt. eigenvalues --    0.32813   0.33125   0.33391   0.33823   0.34075
 Alpha virt. eigenvalues --    0.34269   0.34760   0.35466   0.35903   0.36028
 Alpha virt. eigenvalues --    0.36512   0.36653   0.36857   0.37333   0.37514
 Alpha virt. eigenvalues --    0.37922   0.38045   0.38305   0.38758   0.39185
 Alpha virt. eigenvalues --    0.39426   0.39769   0.40040   0.40296   0.40434
 Alpha virt. eigenvalues --    0.40859   0.41668   0.42907   0.43099   0.43611
 Alpha virt. eigenvalues --    0.43843   0.43949   0.44230   0.44960   0.45692
 Alpha virt. eigenvalues --    0.45815   0.46554   0.46828   0.47352   0.47540
 Alpha virt. eigenvalues --    0.48379   0.49234   0.50028   0.50147   0.50584
 Alpha virt. eigenvalues --    0.51236   0.51953   0.52137   0.53134   0.53967
 Alpha virt. eigenvalues --    0.54665   0.54962   0.55945   0.57209   0.57423
 Alpha virt. eigenvalues --    0.59029   0.59566   0.62387   0.63329   0.63577
 Alpha virt. eigenvalues --    0.66871   0.67130   0.68006   0.68635   0.71107
 Alpha virt. eigenvalues --    0.71541   0.72376   0.72995   0.73393   0.73854
 Alpha virt. eigenvalues --    0.74882   0.75871   0.76513   0.78100   0.78459
 Alpha virt. eigenvalues --    0.78813   0.79429   0.79951   0.80370   0.81561
 Alpha virt. eigenvalues --    0.81742   0.82958   0.84145   0.86396   0.86736
 Alpha virt. eigenvalues --    0.86900   0.87345   0.88752   0.89758   0.90620
 Alpha virt. eigenvalues --    0.91917   0.92757   0.93377   0.94626   0.95360
 Alpha virt. eigenvalues --    0.96204   0.96709   0.97601   0.97775   0.99082
 Alpha virt. eigenvalues --    0.99669   1.00220   1.01313   1.01559   1.02081
 Alpha virt. eigenvalues --    1.02499   1.02880   1.03121   1.03580   1.03807
 Alpha virt. eigenvalues --    1.04376   1.04481   1.05404   1.05712   1.05974
 Alpha virt. eigenvalues --    1.06089   1.06799   1.06981   1.07143   1.07633
 Alpha virt. eigenvalues --    1.07973   1.08518   1.08911   1.09264   1.09810
 Alpha virt. eigenvalues --    1.10164   1.10540   1.11136   1.11828   1.13053
 Alpha virt. eigenvalues --    1.13179   1.14259   1.15762   1.15945   1.16547
 Alpha virt. eigenvalues --    1.18069   1.18833   1.18913   1.19356   1.19708
 Alpha virt. eigenvalues --    1.21049   1.21456   1.22200   1.23772   1.25330
 Alpha virt. eigenvalues --    1.26618   1.27925   1.28833   1.29394   1.31688
 Alpha virt. eigenvalues --    1.34107   1.36278   1.37089   1.39064   1.42416
 Alpha virt. eigenvalues --    1.42675   1.45239   1.46128   1.48634   1.49632
 Alpha virt. eigenvalues --    1.51208   1.53948   1.54886   1.55927   1.58017
 Alpha virt. eigenvalues --    1.63062   1.67890   1.69976   1.74569   1.82876
 Alpha virt. eigenvalues --    1.86025   1.87445   1.98819   2.07118   8.84881
  Beta  occ. eigenvalues --  -19.21079 -19.20242 -19.18871 -19.16982 -19.16944
  Beta  occ. eigenvalues --  -14.49992 -14.48393 -14.48313 -14.46250 -14.45587
  Beta  occ. eigenvalues --  -14.45222 -14.43780 -14.43102 -10.40676 -10.39986
  Beta  occ. eigenvalues --  -10.36875 -10.36471 -10.34939 -10.34590 -10.34372
  Beta  occ. eigenvalues --  -10.33109 -10.32601 -10.32325 -10.31497 -10.30433
  Beta  occ. eigenvalues --  -10.30096 -10.29591 -10.29091 -10.28901 -10.28187
  Beta  occ. eigenvalues --  -10.28001 -10.27176 -10.26121 -10.25635 -10.24316
  Beta  occ. eigenvalues --  -10.23925 -10.22987  -4.44593  -2.95173  -2.94948
  Beta  occ. eigenvalues --   -2.94582  -1.13812  -1.13674  -1.12898  -1.12500
  Beta  occ. eigenvalues --   -1.12165  -1.11802  -1.03679  -1.02456  -1.01970
  Beta  occ. eigenvalues --   -1.00608  -0.99543  -0.97900  -0.97578  -0.90135
  Beta  occ. eigenvalues --   -0.88676  -0.87998  -0.86093  -0.84433  -0.83388
  Beta  occ. eigenvalues --   -0.82126  -0.82025  -0.81720  -0.77617  -0.76006
  Beta  occ. eigenvalues --   -0.74491  -0.73557  -0.73214  -0.72506  -0.71880
  Beta  occ. eigenvalues --   -0.71133  -0.69521  -0.69224  -0.68791  -0.68525
  Beta  occ. eigenvalues --   -0.67992  -0.66812  -0.64916  -0.63311  -0.63020
  Beta  occ. eigenvalues --   -0.62628  -0.60844  -0.59508  -0.57454  -0.57062
  Beta  occ. eigenvalues --   -0.56678  -0.56146  -0.55544  -0.55355  -0.55112
  Beta  occ. eigenvalues --   -0.54556  -0.54375  -0.54004  -0.53930  -0.53554
  Beta  occ. eigenvalues --   -0.53179  -0.53013  -0.52963  -0.52045  -0.51992
  Beta  occ. eigenvalues --   -0.51790  -0.51673  -0.51491  -0.51278  -0.50933
  Beta  occ. eigenvalues --   -0.50571  -0.50287  -0.50040  -0.49068  -0.48311
  Beta  occ. eigenvalues --   -0.48036  -0.47898  -0.47537  -0.46813  -0.46456
  Beta  occ. eigenvalues --   -0.46203  -0.45985  -0.45513  -0.45439  -0.45392
  Beta  occ. eigenvalues --   -0.45014  -0.44930  -0.44861  -0.44623  -0.44348
  Beta  occ. eigenvalues --   -0.44171  -0.43930  -0.43505  -0.43332  -0.42650
  Beta  occ. eigenvalues --   -0.42286  -0.40772  -0.40257  -0.39906  -0.39165
  Beta  occ. eigenvalues --   -0.38802  -0.38650  -0.38146  -0.37158  -0.36056
  Beta  occ. eigenvalues --   -0.35705  -0.35149  -0.34501  -0.34385  -0.34102
  Beta  occ. eigenvalues --   -0.33819  -0.32970  -0.32623  -0.32197  -0.30748
  Beta virt. eigenvalues --   -0.18611  -0.09941  -0.09492  -0.08597  -0.08327
  Beta virt. eigenvalues --   -0.07706  -0.06294  -0.05793  -0.05652  -0.04814
  Beta virt. eigenvalues --   -0.04626  -0.04586  -0.03990  -0.02241  -0.01479
  Beta virt. eigenvalues --   -0.00191   0.00175   0.00316   0.01086   0.02351
  Beta virt. eigenvalues --    0.02684   0.03209   0.03654   0.04002   0.04803
  Beta virt. eigenvalues --    0.04950   0.05537   0.05743   0.06541   0.06749
  Beta virt. eigenvalues --    0.07041   0.07483   0.07620   0.07912   0.08074
  Beta virt. eigenvalues --    0.08339   0.08442   0.08903   0.09106   0.09356
  Beta virt. eigenvalues --    0.09636   0.09837   0.10048   0.10141   0.10283
  Beta virt. eigenvalues --    0.10799   0.11027   0.11237   0.11438   0.11673
  Beta virt. eigenvalues --    0.11790   0.11834   0.12006   0.12358   0.12458
  Beta virt. eigenvalues --    0.12652   0.12993   0.13129   0.13326   0.13602
  Beta virt. eigenvalues --    0.13746   0.14123   0.14200   0.14577   0.14723
  Beta virt. eigenvalues --    0.15208   0.15442   0.15580   0.15669   0.15875
  Beta virt. eigenvalues --    0.16249   0.16554   0.16820   0.17414   0.17712
  Beta virt. eigenvalues --    0.18191   0.18431   0.18847   0.19301   0.19531
  Beta virt. eigenvalues --    0.19593   0.20272   0.20413   0.20543   0.20698
  Beta virt. eigenvalues --    0.21119   0.21267   0.21736   0.22028   0.22375
  Beta virt. eigenvalues --    0.22664   0.22920   0.23400   0.23611   0.23789
  Beta virt. eigenvalues --    0.24319   0.24570   0.25103   0.25397   0.25734
  Beta virt. eigenvalues --    0.25805   0.26149   0.26466   0.26733   0.27308
  Beta virt. eigenvalues --    0.27556   0.27965   0.28187   0.29241   0.29498
  Beta virt. eigenvalues --    0.30044   0.30410   0.30819   0.31486   0.31729
  Beta virt. eigenvalues --    0.32381   0.32878   0.33159   0.33412   0.33852
  Beta virt. eigenvalues --    0.34098   0.34287   0.34797   0.35482   0.35932
  Beta virt. eigenvalues --    0.36052   0.36554   0.36692   0.36877   0.37350
  Beta virt. eigenvalues --    0.37526   0.37948   0.38067   0.38349   0.38806
  Beta virt. eigenvalues --    0.39217   0.39453   0.39814   0.40071   0.40333
  Beta virt. eigenvalues --    0.40463   0.40882   0.41686   0.42931   0.43139
  Beta virt. eigenvalues --    0.43627   0.43911   0.44007   0.44290   0.44989
  Beta virt. eigenvalues --    0.45723   0.45868   0.46588   0.46864   0.47399
  Beta virt. eigenvalues --    0.47563   0.48410   0.49245   0.50049   0.50176
  Beta virt. eigenvalues --    0.50608   0.51271   0.51977   0.52155   0.53168
  Beta virt. eigenvalues --    0.54004   0.54683   0.54976   0.55974   0.57256
  Beta virt. eigenvalues --    0.57467   0.59072   0.59595   0.62474   0.63429
  Beta virt. eigenvalues --    0.63642   0.66894   0.67195   0.68052   0.68667
  Beta virt. eigenvalues --    0.71185   0.71619   0.72418   0.73036   0.73432
  Beta virt. eigenvalues --    0.73920   0.74952   0.75947   0.76553   0.78130
  Beta virt. eigenvalues --    0.78487   0.78877   0.79458   0.80040   0.80427
  Beta virt. eigenvalues --    0.81600   0.81769   0.83018   0.84254   0.86469
  Beta virt. eigenvalues --    0.86858   0.86970   0.87423   0.88784   0.89813
  Beta virt. eigenvalues --    0.90677   0.91959   0.92806   0.93488   0.94656
  Beta virt. eigenvalues --    0.95399   0.96275   0.96742   0.97609   0.97833
  Beta virt. eigenvalues --    0.99104   0.99803   1.00279   1.01353   1.01631
  Beta virt. eigenvalues --    1.02097   1.02545   1.02886   1.03146   1.03619
  Beta virt. eigenvalues --    1.03857   1.04428   1.04504   1.05421   1.05732
  Beta virt. eigenvalues --    1.06039   1.06111   1.06814   1.06996   1.07176
  Beta virt. eigenvalues --    1.07662   1.08098   1.08623   1.08934   1.09304
  Beta virt. eigenvalues --    1.09867   1.10208   1.10852   1.11196   1.12036
  Beta virt. eigenvalues --    1.13083   1.13313   1.14405   1.15775   1.16212
  Beta virt. eigenvalues --    1.16610   1.18094   1.18885   1.19065   1.19715
  Beta virt. eigenvalues --    1.19935   1.21141   1.21514   1.22685   1.23852
  Beta virt. eigenvalues --    1.25767   1.26685   1.27985   1.28854   1.29602
  Beta virt. eigenvalues --    1.31792   1.34233   1.36290   1.37141   1.39112
  Beta virt. eigenvalues --    1.42428   1.42691   1.45249   1.46173   1.48651
  Beta virt. eigenvalues --    1.49656   1.51247   1.54072   1.54947   1.56068
  Beta virt. eigenvalues --    1.58066   1.63123   1.68009   1.70150   1.74633
  Beta virt. eigenvalues --    1.83136   1.86093   1.87459   1.98917   2.07290
  Beta virt. eigenvalues --    8.84653
          Condensed to atoms (all electrons):
          Atomic-Atomic Spin Densities.
 Mulliken charges and spin densities:
               1          2
     1  C   -0.621735   0.000019
     2  C   -0.453585   0.000077
     3  C    0.365491   0.001313
     4  C   -0.376392  -0.001710
     5  N   -0.409337   0.000095
     6  C   -0.108310  -0.002890
     7  N   -0.172663   0.024862
     8  C   -0.629006   0.000012
     9  C   -0.331943  -0.000003
    10  C   -0.402301   0.000980
    11  C    0.238181  -0.001351
    12  O   -0.341575   0.002367
    13  O   -0.522215   0.008285
    14  C   -0.618534   0.000027
    15  C   -0.424935   0.000443
    16  C    0.339103   0.003290
    17  C   -0.301698  -0.002681
    18  N   -0.396113   0.001027
    19  C   -0.110936  -0.008035
    20  N   -0.259866   0.076999
    21  C   -0.618494   0.000034
    22  C   -0.422840   0.000246
    23  C    0.308352   0.002774
    24  C   -0.291615  -0.003046
    25  N   -0.393814   0.001139
    26  C   -0.086884  -0.005820
    27  N   -0.237367   0.073958
    28  H    0.224883   0.000006
    29  H    0.229714   0.000002
    30  H    0.185279  -0.000002
    31  H    0.225144   0.000009
    32  H    0.207442   0.000085
    33  H    0.330852   0.000164
    34  H    0.326008   0.000387
    35  H    0.263520   0.000276
    36  H    0.216053   0.000007
    37  H    0.180408   0.000001
    38  H    0.200807  -0.000003
    39  H    0.192701   0.000018
    40  H    0.214897  -0.000007
    41  H    0.201556  -0.000050
    42  H    0.214664   0.000062
    43  H    0.209718   0.000013
    44  H    0.222195   0.000000
    45  H    0.201633   0.000003
    46  H    0.233213   0.000061
    47  H    0.207576   0.000208
    48  H    0.268762   0.000583
    49  H    0.334720   0.001118
    50  H    0.340974   0.000939
    51  H    0.209194   0.000006
    52  H    0.203275  -0.000004
    53  H    0.225375  -0.000002
    54  H    0.215679   0.000173
    55  H    0.226541   0.000049
    56  H    0.288395   0.000695
    57  H    0.335153   0.001351
    58  H    0.301449   0.000750
    59  O   -0.806809   0.141125
    60  H    0.405469  -0.003565
    61  H    0.440789  -0.002717
    62  C    0.342764  -0.000120
    63  O   -0.336717   0.000263
    64  N   -0.363067   0.000092
    65  C   -0.454398  -0.000248
    66  C    0.467165   0.000711
    67  O   -0.391392   0.013664
    68  N   -0.353652   0.012835
    69  H    0.318137  -0.000327
    70  H    0.219317  -0.000077
    71  H    0.310708   0.000010
    72  H    0.320608  -0.000375
    73  C   -0.580533  -0.000980
    74  H    0.222158   0.000499
    75  H    0.262208   0.000049
    76  H    0.279208   0.000707
    77  C   -0.716131   0.000036
    78  H    0.255136  -0.000005
    79  H    0.243985   0.000005
    80  H    0.207757   0.000004
    81  Cu   0.550540   0.659109
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.018142   0.000026
     2  C   -0.021000   0.000171
     3  C    0.365491   0.001313
     4  C   -0.045540  -0.001546
     5  N   -0.083329   0.000481
     6  C    0.155211  -0.002614
     7  N   -0.172663   0.024862
     8  C   -0.031737   0.000017
     9  C    0.075654   0.000008
    10  C    0.013919   0.000992
    11  C    0.238181  -0.001351
    12  O   -0.341575   0.002367
    13  O   -0.081426   0.005567
    14  C    0.015013   0.000043
    15  C    0.015854   0.000712
    16  C    0.339103   0.003290
    17  C   -0.032936  -0.002098
    18  N   -0.061393   0.002145
    19  C    0.230038  -0.007096
    20  N   -0.259866   0.076999
    21  C    0.019350   0.000034
    22  C    0.019379   0.000467
    23  C    0.308352   0.002774
    24  C   -0.003220  -0.002352
    25  N   -0.058662   0.002490
    26  C    0.214565  -0.005071
    27  N   -0.237367   0.073958
    59  O   -0.401340   0.137560
    62  C    0.342764  -0.000120
    63  O   -0.336717   0.000263
    64  N   -0.052359   0.000102
    65  C    0.083056  -0.000653
    66  C    0.467165   0.000711
    67  O   -0.391392   0.013664
    68  N   -0.033044   0.012460
    73  C    0.183042   0.000275
    77  C   -0.009254   0.000040
    81  Cu   0.550540   0.659109
 Electronic spatial extent (au):  <R**2>=          20764.8856
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -8.9028    Y=              2.3402    Z=             -5.8656  Tot=             10.9152
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -158.5648   YY=           -150.8312   ZZ=           -183.3212
   XY=              7.7561   XZ=             -6.4430   YZ=              5.8510
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              5.6743   YY=             13.4079   ZZ=            -19.0821
   XY=              7.7561   XZ=             -6.4430   YZ=              5.8510
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -150.8923  YYY=           -183.8146  ZZZ=              6.6376  XYY=            -84.8717
  XXY=             -8.0007  XXZ=           -115.5594  XZZ=            -96.3823  YZZ=            109.9248
  YYZ=            -34.6857  XYZ=             -5.9209
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -10951.0783 YYYY=          -7260.3470 ZZZZ=          -4755.8457 XXXY=             70.9286
 XXXZ=            326.5806 YYYX=            181.5376 YYYZ=            109.5706 ZZZX=           -245.2871
 ZZZY=            164.1525 XXYY=          -2981.9196 XXZZ=          -2608.0676 YYZZ=          -1994.2500
 XXYZ=           -191.6316 YYXZ=            -92.1936 ZZXY=             -4.9064
 N-N= 5.140459867013D+03 E-N=-1.482306148104D+04  KE= 1.871205601822D+03
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00002       0.02391       0.00853       0.00798
     2  C(13)              0.00005       0.05678       0.02026       0.01894
     3  C(13)              0.00094       1.05142       0.37517       0.35072
     4  C(13)             -0.00025      -0.28380      -0.10127      -0.09467
     5  N(14)              0.00154       0.49721       0.17742       0.16585
     6  C(13)              0.00066       0.73754       0.26317       0.24602
     7  N(14)              0.04286      13.84769       4.94120       4.61909
     8  C(13)              0.00002       0.01730       0.00617       0.00577
     9  C(13)             -0.00005      -0.05362      -0.01913      -0.01789
    10  C(13)              0.00081       0.91315       0.32583       0.30459
    11  C(13)             -0.00054      -0.60215      -0.21486      -0.20086
    12  O(17)              0.00070      -0.42604      -0.15202      -0.14211
    13  O(17)              0.00126      -0.76634      -0.27345      -0.25562
    14  C(13)              0.00004       0.04979       0.01777       0.01661
    15  C(13)              0.00028       0.31448       0.11221       0.10490
    16  C(13)              0.00314       3.52664       1.25839       1.17636
    17  C(13)              0.00177       1.98768       0.70925       0.66302
    18  N(14)              0.00525       1.69500       0.60482       0.56539
    19  C(13)              0.00178       2.00224       0.71445       0.66787
    20  N(14)              0.12508      40.41405      14.42074      13.48068
    21  C(13)              0.00005       0.05180       0.01848       0.01728
    22  C(13)              0.00017       0.18594       0.06635       0.06202
    23  C(13)              0.00228       2.56111       0.91387       0.85429
    24  C(13)             -0.00040      -0.45453      -0.16219      -0.15162
    25  N(14)              0.00620       2.00195       0.71434       0.66778
    26  C(13)              0.00531       5.96840       2.12967       1.99084
    27  N(14)              0.10787      34.85348      12.43659      11.62587
    28  H(1)               0.00000       0.02208       0.00788       0.00736
    29  H(1)               0.00000       0.00067       0.00024       0.00022
    30  H(1)               0.00000      -0.00477      -0.00170      -0.00159
    31  H(1)               0.00001       0.02511       0.00896       0.00838
    32  H(1)               0.00004       0.16197       0.05780       0.05403
    33  H(1)               0.00008       0.34734       0.12394       0.11586
    34  H(1)               0.00013       0.56470       0.20150       0.18836
    35  H(1)               0.00007       0.33461       0.11940       0.11161
    36  H(1)               0.00000      -0.00109      -0.00039      -0.00037
    37  H(1)               0.00000       0.00009       0.00003       0.00003
    38  H(1)               0.00000      -0.00411      -0.00147      -0.00137
    39  H(1)               0.00002       0.07594       0.02710       0.02533
    40  H(1)               0.00000       0.00286       0.00102       0.00095
    41  H(1)              -0.00003      -0.12263      -0.04376      -0.04091
    42  H(1)               0.00001       0.04699       0.01677       0.01567
    43  H(1)               0.00000       0.00975       0.00348       0.00325
    44  H(1)               0.00000       0.00479       0.00171       0.00160
    45  H(1)               0.00000      -0.00263      -0.00094      -0.00088
    46  H(1)               0.00002       0.09671       0.03451       0.03226
    47  H(1)               0.00009       0.39437       0.14072       0.13155
    48  H(1)               0.00028       1.26412       0.45107       0.42167
    49  H(1)               0.00033       1.47970       0.52800       0.49358
    50  H(1)               0.00031       1.39951       0.49938       0.46683
    51  H(1)               0.00000       0.00605       0.00216       0.00202
    52  H(1)               0.00000      -0.00855      -0.00305      -0.00285
    53  H(1)               0.00000      -0.00561      -0.00200      -0.00187
    54  H(1)               0.00008       0.34729       0.12392       0.11584
    55  H(1)               0.00002       0.08409       0.03000       0.02805
    56  H(1)               0.00031       1.36472       0.48697       0.45522
    57  H(1)               0.00040       1.79924       0.64201       0.60016
    58  H(1)               0.00036       1.62175       0.57868       0.54096
    59  O(17)              0.07938     -48.11822     -17.16978     -16.05051
    60  H(1)              -0.00156      -6.95630      -2.48218      -2.32037
    61  H(1)              -0.00075      -3.33977      -1.19171      -1.11403
    62  C(13)             -0.00001      -0.00668      -0.00238      -0.00223
    63  O(17)              0.00059      -0.35599      -0.12702      -0.11874
    64  N(14)              0.00007       0.02273       0.00811       0.00758
    65  C(13)             -0.00040      -0.44707      -0.15952      -0.14913
    66  C(13)              0.00088       0.99425       0.35477       0.33165
    67  O(17)              0.03621     -21.95193      -7.83300      -7.32238
    68  N(14)              0.00358       1.15544       0.41229       0.38541
    69  H(1)               0.00008       0.34701       0.12382       0.11575
    70  H(1)              -0.00002      -0.10948      -0.03907      -0.03652
    71  H(1)               0.00000       0.00662       0.00236       0.00221
    72  H(1)              -0.00013      -0.56018      -0.19989      -0.18686
    73  C(13)             -0.00044      -0.49149      -0.17538      -0.16394
    74  H(1)               0.00026       1.14352       0.40804       0.38144
    75  H(1)               0.00001       0.05333       0.01903       0.01779
    76  H(1)               0.00036       1.60796       0.57376       0.53636
    77  C(13)              0.00005       0.05788       0.02065       0.01931
    78  H(1)               0.00000      -0.00768      -0.00274      -0.00256
    79  H(1)               0.00000       0.00652       0.00233       0.00217
    80  H(1)               0.00000      -0.00024      -0.00008      -0.00008
    81  Cu(63)             0.00000      -0.00001       0.00000       0.00000
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000351      0.000002     -0.000352
     2   Atom        0.000684     -0.000427     -0.000257
     3   Atom        0.000410     -0.000772      0.000362
     4   Atom        0.006069     -0.003446     -0.002623
     5   Atom        0.000508     -0.000364     -0.000144
     6   Atom       -0.001647      0.001130      0.000517
     7   Atom        0.001679     -0.000491     -0.001189
     8   Atom        0.001136     -0.000495     -0.000640
     9   Atom        0.000979     -0.000531     -0.000448
    10   Atom        0.002722     -0.001425     -0.001298
    11   Atom        0.002970     -0.002019     -0.000951
    12   Atom        0.013495     -0.007709     -0.005786
    13   Atom        0.038323     -0.020429     -0.017895
    14   Atom       -0.000648      0.000828     -0.000181
    15   Atom       -0.001370      0.000758      0.000612
    16   Atom       -0.002483     -0.000306      0.002789
    17   Atom       -0.007270      0.008818     -0.001548
    18   Atom       -0.005470     -0.000800      0.006269
    19   Atom       -0.006568     -0.003514      0.010082
    20   Atom       -0.072555     -0.010308      0.082863
    21   Atom        0.000081      0.000544     -0.000626
    22   Atom        0.000665      0.000149     -0.000814
    23   Atom        0.001639     -0.001222     -0.000417
    24   Atom        0.000332      0.005768     -0.006101
    25   Atom        0.002088     -0.000701     -0.001388
    26   Atom        0.000036     -0.004200      0.004163
    27   Atom        0.074432     -0.050297     -0.024135
    28   Atom        0.000282     -0.000065     -0.000217
    29   Atom        0.000487      0.000010     -0.000497
    30   Atom        0.000115      0.000160     -0.000275
    31   Atom        0.000834     -0.000514     -0.000321
    32   Atom        0.000250     -0.000312      0.000062
    33   Atom        0.005478     -0.003129     -0.002349
    34   Atom       -0.000466      0.000292      0.000174
    35   Atom       -0.003045      0.002128      0.000917
    36   Atom        0.001726     -0.000689     -0.001037
    37   Atom        0.001122     -0.000511     -0.000611
    38   Atom        0.000716     -0.000277     -0.000439
    39   Atom        0.000650     -0.000335     -0.000315
    40   Atom        0.000759     -0.000481     -0.000278
    41   Atom        0.001305     -0.000687     -0.000618
    42   Atom        0.000790     -0.000397     -0.000394
    43   Atom       -0.000533      0.000846     -0.000313
    44   Atom       -0.000387      0.000491     -0.000104
    45   Atom       -0.000710      0.001122     -0.000411
    46   Atom       -0.000612      0.000083      0.000530
    47   Atom       -0.000509      0.000288      0.000221
    48   Atom       -0.002707      0.005366     -0.002659
    49   Atom       -0.000815     -0.000810      0.001625
    50   Atom       -0.000520     -0.003697      0.004217
    51   Atom        0.000221      0.000517     -0.000738
    52   Atom       -0.000252      0.000924     -0.000672
    53   Atom        0.000074      0.000317     -0.000391
    54   Atom        0.000196      0.000022     -0.000219
    55   Atom        0.000756     -0.000204     -0.000552
    56   Atom       -0.000681      0.004461     -0.003780
    57   Atom        0.000913     -0.001017      0.000104
    58   Atom        0.000719     -0.002755      0.002036
    59   Atom       -0.001876      0.191028     -0.189153
    60   Atom       -0.012108     -0.011809      0.023917
    61   Atom        0.018478     -0.009477     -0.009001
    62   Atom        0.000653      0.000616     -0.001269
    63   Atom        0.001960     -0.000835     -0.001125
    64   Atom       -0.000035      0.001904     -0.001869
    65   Atom       -0.002255      0.004553     -0.002298
    66   Atom       -0.003324      0.004469     -0.001145
    67   Atom       -0.043572      0.041875      0.001696
    68   Atom        0.000772     -0.003385      0.002613
    69   Atom       -0.002945      0.005172     -0.002227
    70   Atom       -0.001366      0.002624     -0.001259
    71   Atom       -0.000231      0.001325     -0.001094
    72   Atom       -0.001703      0.003374     -0.001671
    73   Atom       -0.000666      0.000503      0.000163
    74   Atom       -0.000480      0.000122      0.000358
    75   Atom       -0.001365     -0.000440      0.001805
    76   Atom        0.000635     -0.000222     -0.000412
    77   Atom        0.000827     -0.000036     -0.000790
    78   Atom        0.000437     -0.000048     -0.000389
    79   Atom        0.001259     -0.000416     -0.000844
    80   Atom        0.000476      0.000168     -0.000644
    81   Atom        0.999596     -0.978023     -0.021573
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000640     -0.000353     -0.000260
     2   Atom        0.000770     -0.000947     -0.000504
     3   Atom        0.001858     -0.002151     -0.001157
     4   Atom        0.002421     -0.004703     -0.002782
     5   Atom        0.001799     -0.002716     -0.003787
     6   Atom        0.000909     -0.001342     -0.009128
     7   Atom        0.036650     -0.033469     -0.027815
     8   Atom        0.000457      0.000219      0.000025
     9   Atom        0.000123      0.000406      0.000047
    10   Atom       -0.000349      0.000762     -0.000045
    11   Atom       -0.001118      0.001442      0.000049
    12   Atom       -0.002250      0.004513     -0.000687
    13   Atom        0.000598     -0.015836     -0.001283
    14   Atom        0.000244      0.000072      0.000772
    15   Atom       -0.000001     -0.000018      0.001996
    16   Atom       -0.001329     -0.001185      0.004340
    17   Atom        0.006281      0.000898      0.010062
    18   Atom        0.001148     -0.002990      0.006277
    19   Atom        0.005162     -0.012410      0.001915
    20   Atom       -0.032854     -0.024695      0.114225
    21   Atom       -0.000971      0.000203     -0.000138
    22   Atom       -0.001516      0.000795     -0.000615
    23   Atom       -0.002747      0.002342     -0.002220
    24   Atom       -0.009626      0.003805     -0.000127
    25   Atom       -0.005451      0.007498     -0.001879
    26   Atom       -0.001438      0.014264      0.007128
    27   Atom       -0.062044      0.076778     -0.044352
    28   Atom        0.000389     -0.000249     -0.000165
    29   Atom        0.000760     -0.000219     -0.000166
    30   Atom        0.000573     -0.000307     -0.000322
    31   Atom        0.000428     -0.000719     -0.000251
    32   Atom        0.000408     -0.000656     -0.000358
    33   Atom        0.000864     -0.002875     -0.000805
    34   Atom        0.000675     -0.000686     -0.001225
    35   Atom        0.000106     -0.000081     -0.004983
    36   Atom        0.000940      0.000472      0.000130
    37   Atom        0.000362     -0.000112     -0.000049
    38   Atom        0.000439      0.000182      0.000062
    39   Atom        0.000046      0.000200      0.000011
    40   Atom        0.000135      0.000555      0.000072
    41   Atom       -0.000429     -0.000043      0.000033
    42   Atom       -0.000439      0.000453     -0.000198
    43   Atom        0.000552      0.000262      0.000812
    44   Atom        0.000130      0.000070      0.000514
    45   Atom        0.000009      0.000008      0.000668
    46   Atom        0.000110      0.000240      0.000945
    47   Atom       -0.000232     -0.000216      0.000922
    48   Atom        0.003326      0.000812      0.003079
    49   Atom       -0.000247     -0.001099      0.000931
    50   Atom        0.000666     -0.005270     -0.001170
    51   Atom       -0.001150     -0.000043      0.000106
    52   Atom       -0.000904      0.000226     -0.000357
    53   Atom       -0.000603      0.000110     -0.000114
    54   Atom       -0.000746      0.000545     -0.000494
    55   Atom       -0.000775      0.000327     -0.000198
    56   Atom       -0.005581      0.000164      0.000479
    57   Atom       -0.000370      0.001773     -0.000162
    58   Atom        0.001973      0.005493      0.002827
    59   Atom       -0.360579      0.157867     -0.201576
    60   Atom       -0.007102      0.015356      0.005088
    61   Atom       -0.009317     -0.007112      0.000132
    62   Atom        0.002421     -0.000950     -0.001065
    63   Atom        0.003374     -0.002867     -0.002375
    64   Atom        0.002175     -0.000431     -0.000526
    65   Atom        0.001443      0.000124     -0.000826
    66   Atom       -0.001261      0.004754      0.002495
    67   Atom        0.012447      0.008851      0.062356
    68   Atom        0.011707      0.018920      0.016032
    69   Atom        0.001784     -0.000515     -0.003872
    70   Atom        0.000355     -0.000051     -0.000583
    71   Atom        0.001391     -0.000008      0.000005
    72   Atom       -0.001707      0.000603      0.000034
    73   Atom       -0.001357     -0.001448      0.002126
    74   Atom       -0.000790     -0.000907      0.001178
    75   Atom       -0.001528     -0.002274      0.002736
    76   Atom       -0.001714     -0.001637      0.001343
    77   Atom        0.001172     -0.000422     -0.000326
    78   Atom        0.000755     -0.000476     -0.000351
    79   Atom        0.001017     -0.000411     -0.000207
    80   Atom        0.000943     -0.000109     -0.000092
    81   Atom       -2.243305      1.950921     -0.199844
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0005    -0.067    -0.024    -0.022  0.5121 -0.2235  0.8293
     1 C(13)  Bbb    -0.0005    -0.065    -0.023    -0.022 -0.4076  0.7867  0.4637
              Bcc     0.0010     0.132     0.047     0.044  0.7560  0.5755 -0.3118
 
              Baa    -0.0009    -0.115    -0.041    -0.038  0.2343  0.5318  0.8138
     2 C(13)  Bbb    -0.0008    -0.109    -0.039    -0.036 -0.5848  0.7458 -0.3190
              Bcc     0.0017     0.225     0.080     0.075  0.7766  0.4011 -0.4858
 
              Baa    -0.0022    -0.299    -0.107    -0.100  0.6947 -0.6621  0.2810
     3 C(13)  Bbb    -0.0014    -0.183    -0.065    -0.061  0.2738  0.6048  0.7478
              Bcc     0.0036     0.482     0.172     0.161  0.6651  0.4426 -0.6015
 
              Baa    -0.0060    -0.812    -0.290    -0.271  0.1598  0.6475  0.7451
     4 C(13)  Bbb    -0.0030    -0.400    -0.143    -0.133 -0.4631  0.7158 -0.5227
              Bcc     0.0090     1.212     0.432     0.404  0.8718  0.2615 -0.4142
 
              Baa    -0.0042    -0.160    -0.057    -0.053  0.1776  0.6523  0.7368
     5 N(14)  Bbb    -0.0014    -0.055    -0.020    -0.018  0.8247 -0.5072  0.2502
              Bcc     0.0056     0.215     0.077     0.072 -0.5369 -0.5633  0.6281
 
              Baa    -0.0083    -1.117    -0.399    -0.373  0.0508  0.6911  0.7210
     6 C(13)  Bbb    -0.0018    -0.247    -0.088    -0.083  0.9898 -0.1310  0.0559
              Bcc     0.0102     1.365     0.487     0.455  0.1331  0.7108 -0.6907
 
              Baa    -0.0371    -1.432    -0.511    -0.478  0.7783 -0.5535  0.2964
     7 N(14)  Bbb    -0.0284    -1.095    -0.391    -0.365  0.1329  0.6067  0.7838
              Bcc     0.0655     2.527     0.902     0.843  0.6136  0.5706 -0.5458
 
              Baa    -0.0007    -0.091    -0.033    -0.030 -0.2072  0.3931  0.8959
     8 C(13)  Bbb    -0.0006    -0.081    -0.029    -0.027 -0.1789  0.8851 -0.4297
              Bcc     0.0013     0.172     0.061     0.057  0.9618  0.2493  0.1131
 
              Baa    -0.0006    -0.076    -0.027    -0.025 -0.1768 -0.5262  0.8318
     9 C(13)  Bbb    -0.0005    -0.072    -0.026    -0.024 -0.2013  0.8465  0.4928
              Bcc     0.0011     0.147     0.053     0.049  0.9635  0.0803  0.2555
 
              Baa    -0.0015    -0.197    -0.070    -0.066  0.1656  0.8332 -0.5276
    10 C(13)  Bbb    -0.0014    -0.191    -0.068    -0.064 -0.1065  0.5470  0.8303
              Bcc     0.0029     0.388     0.138     0.129  0.9804 -0.0813  0.1794
 
              Baa    -0.0024    -0.318    -0.114    -0.106  0.2741  0.9105 -0.3097
    11 C(13)  Bbb    -0.0013    -0.170    -0.061    -0.057 -0.2100  0.3710  0.9046
              Bcc     0.0036     0.488     0.174     0.163  0.9385 -0.1829  0.2929
 
              Baa    -0.0080     0.578     0.206     0.193  0.0674  0.9833  0.1693
    12 O(17)  Bbb    -0.0068     0.489     0.175     0.163 -0.2308 -0.1497  0.9614
              Bcc     0.0147    -1.067    -0.381    -0.356  0.9707 -0.1039  0.2169
 
              Baa    -0.0226     1.635     0.583     0.545  0.2204  0.4507  0.8650
    13 O(17)  Bbb    -0.0199     1.439     0.514     0.480 -0.1269  0.8926 -0.4327
              Bcc     0.0425    -3.075    -1.097    -1.026  0.9671  0.0144 -0.2539
 
              Baa    -0.0007    -0.095    -0.034    -0.032  0.8908 -0.3094  0.3328
    14 C(13)  Bbb    -0.0006    -0.077    -0.027    -0.026 -0.4359 -0.3749  0.8182
              Bcc     0.0013     0.172     0.061     0.057  0.1284  0.8739  0.4688
 
              Baa    -0.0014    -0.184    -0.066    -0.061  0.9794 -0.1377  0.1474
    15 C(13)  Bbb    -0.0013    -0.176    -0.063    -0.059 -0.2017 -0.6803  0.7046
              Bcc     0.0027     0.360     0.128     0.120 -0.0032  0.7199  0.6941
 
              Baa    -0.0036    -0.480    -0.171    -0.160  0.4605  0.7710 -0.4399
    16 C(13)  Bbb    -0.0026    -0.352    -0.125    -0.117  0.8657 -0.2805  0.4147
              Bcc     0.0062     0.831     0.297     0.277 -0.1963  0.5718  0.7966
 
              Baa    -0.0107    -1.434    -0.512    -0.478  0.7564 -0.4754  0.4492
    17 C(13)  Bbb    -0.0057    -0.768    -0.274    -0.256 -0.6078 -0.2573  0.7512
              Bcc     0.0164     2.201     0.786     0.734  0.2415  0.8413  0.4836
 
              Baa    -0.0077    -0.295    -0.105    -0.099  0.7839 -0.4855  0.3871
    18 N(14)  Bbb    -0.0025    -0.098    -0.035    -0.033  0.6071  0.7300 -0.3139
              Bcc     0.0102     0.393     0.140     0.131 -0.1302  0.4811  0.8670
 
              Baa    -0.0156    -2.099    -0.749    -0.700  0.8089 -0.4107  0.4208
    19 C(13)  Bbb    -0.0011    -0.146    -0.052    -0.049  0.3446  0.9110  0.2267
              Bcc     0.0167     2.245     0.801     0.749 -0.4764 -0.0384  0.8784
 
              Baa    -0.0969    -3.738    -1.334    -1.247  0.5870  0.7174 -0.3752
    20 N(14)  Bbb    -0.0691    -2.663    -0.950    -0.888  0.7934 -0.4176  0.4429
              Bcc     0.1660     6.401     2.284     2.135 -0.1611  0.5577  0.8143
 
              Baa    -0.0007    -0.100    -0.036    -0.033  0.6546  0.4262 -0.6243
    21 C(13)  Bbb    -0.0006    -0.080    -0.028    -0.027  0.4343  0.4640  0.7721
              Bcc     0.0013     0.180     0.064     0.060 -0.6187  0.7766 -0.1186
 
              Baa    -0.0012    -0.158    -0.056    -0.053 -0.6005 -0.3537  0.7172
    22 C(13)  Bbb    -0.0011    -0.147    -0.052    -0.049  0.3282  0.7088  0.6244
              Bcc     0.0023     0.305     0.109     0.102  0.7292 -0.6103  0.3095
 
              Baa    -0.0032    -0.435    -0.155    -0.145  0.2630  0.8526  0.4515
    23 C(13)  Bbb    -0.0019    -0.252    -0.090    -0.084 -0.6442 -0.1932  0.7401
              Bcc     0.0051     0.687     0.245     0.229  0.7182 -0.4855  0.4985
 
              Baa    -0.0096    -1.292    -0.461    -0.431 -0.6327 -0.3901  0.6689
    24 C(13)  Bbb    -0.0037    -0.500    -0.179    -0.167  0.4730  0.4892  0.7327
              Bcc     0.0134     1.792     0.639     0.598 -0.6131  0.7800 -0.1250
 
              Baa    -0.0080    -0.309    -0.110    -0.103  0.6706  0.3286 -0.6651
    25 N(14)  Bbb    -0.0027    -0.103    -0.037    -0.034  0.1187  0.8375  0.5335
              Bcc     0.0107     0.412     0.147     0.138  0.7323 -0.4367  0.5226
 
              Baa    -0.0154    -2.071    -0.739    -0.691 -0.6199 -0.4755  0.6242
    26 C(13)  Bbb    -0.0020    -0.274    -0.098    -0.091 -0.4956  0.8540  0.1584
              Bcc     0.0175     2.345     0.837     0.782  0.6084  0.2112  0.7650
 
              Baa    -0.0837    -3.229    -1.152    -1.077  0.0695  0.8410  0.5365
    27 N(14)  Bbb    -0.0620    -2.390    -0.853    -0.797 -0.5812 -0.4030  0.7070
              Bcc     0.1457     5.619     2.005     1.874  0.8108 -0.3610  0.4608
 
              Baa    -0.0003    -0.172    -0.061    -0.057  0.0043  0.5344  0.8452
    28 H(1)   Bbb    -0.0003    -0.169    -0.060    -0.056 -0.6114  0.6703 -0.4206
              Bcc     0.0006     0.341     0.122     0.114  0.7913  0.5150 -0.3296
 
              Baa    -0.0006    -0.294    -0.105    -0.098 -0.4069  0.7188  0.5637
    29 H(1)   Bbb    -0.0005    -0.289    -0.103    -0.096  0.4515 -0.3782  0.8082
              Bcc     0.0011     0.583     0.208     0.194  0.7941  0.5834 -0.1706
 
              Baa    -0.0004    -0.238    -0.085    -0.079  0.1317  0.3646  0.9218
    30 H(1)   Bbb    -0.0004    -0.233    -0.083    -0.078  0.7513 -0.6434  0.1471
              Bcc     0.0009     0.471     0.168     0.157  0.6467  0.6731 -0.3586
 
              Baa    -0.0007    -0.372    -0.133    -0.124  0.1933  0.6053  0.7722
    31 H(1)   Bbb    -0.0006    -0.328    -0.117    -0.110 -0.4573  0.7519 -0.4749
              Bcc     0.0013     0.700     0.250     0.234  0.8681  0.2613 -0.4221
 
              Baa    -0.0005    -0.283    -0.101    -0.095 -0.1887  0.9189  0.3463
    32 H(1)   Bbb    -0.0005    -0.270    -0.096    -0.090  0.6884 -0.1277  0.7140
              Bcc     0.0010     0.554     0.198     0.185  0.7004  0.3731 -0.6085
 
              Baa    -0.0038    -2.008    -0.716    -0.670  0.1564  0.6873  0.7093
    33 H(1)   Bbb    -0.0028    -1.481    -0.529    -0.494 -0.2948  0.7179 -0.6307
              Bcc     0.0065     3.489     1.245     1.164  0.9427  0.1104 -0.3149
 
              Baa    -0.0010    -0.533    -0.190    -0.178  0.1930  0.6203  0.7602
    34 H(1)   Bbb    -0.0009    -0.458    -0.163    -0.153  0.9036 -0.4144  0.1087
              Bcc     0.0019     0.991     0.354     0.331  0.3825  0.6659 -0.6405
 
              Baa    -0.0035    -1.866    -0.666    -0.622 -0.0216  0.6632  0.7482
    35 H(1)   Bbb    -0.0030    -1.626    -0.580    -0.542  0.9997  0.0039  0.0254
              Bcc     0.0065     3.491     1.246     1.165  0.0139  0.7485 -0.6630
 
              Baa    -0.0011    -0.598    -0.213    -0.200 -0.2251  0.2030  0.9530
    36 H(1)   Bbb    -0.0010    -0.535    -0.191    -0.179 -0.2735  0.9256 -0.2618
              Bcc     0.0021     1.134     0.404     0.378  0.9351  0.3196  0.1529
 
              Baa    -0.0006    -0.337    -0.120    -0.113 -0.0434  0.4815  0.8754
    37 H(1)   Bbb    -0.0006    -0.306    -0.109    -0.102 -0.2132  0.8516 -0.4789
              Bcc     0.0012     0.644     0.230     0.215  0.9761  0.2074 -0.0657
 
              Baa    -0.0005    -0.250    -0.089    -0.083 -0.2142  0.1799  0.9601
    38 H(1)   Bbb    -0.0004    -0.236    -0.084    -0.079 -0.3108  0.9193 -0.2416
              Bcc     0.0009     0.485     0.173     0.162  0.9260  0.3502  0.1410
 
              Baa    -0.0004    -0.189    -0.068    -0.063 -0.1902 -0.0940  0.9772
    39 H(1)   Bbb    -0.0003    -0.180    -0.064    -0.060 -0.0631  0.9945  0.0834
              Bcc     0.0007     0.369     0.132     0.123  0.9797  0.0458  0.1951
 
              Baa    -0.0005    -0.280    -0.100    -0.093 -0.3302 -0.3918  0.8588
    40 H(1)   Bbb    -0.0005    -0.262    -0.094    -0.088 -0.2428  0.9144  0.3238
              Bcc     0.0010     0.542     0.193     0.181  0.9121  0.1016  0.3971
 
              Baa    -0.0008    -0.416    -0.148    -0.139  0.1964  0.9696 -0.1461
    41 H(1)   Bbb    -0.0006    -0.329    -0.117    -0.110  0.0530  0.1383  0.9890
              Bcc     0.0014     0.744     0.266     0.248  0.9791 -0.2020 -0.0242
 
              Baa    -0.0006    -0.316    -0.113    -0.106 -0.0199  0.6869  0.7265
    42 H(1)   Bbb    -0.0005    -0.269    -0.096    -0.090  0.4374  0.6594 -0.6115
              Bcc     0.0011     0.586     0.209     0.195  0.8991 -0.3056  0.3135
 
              Baa    -0.0007    -0.398    -0.142    -0.133  0.5848 -0.5202  0.6224
    43 H(1)   Bbb    -0.0007    -0.377    -0.135    -0.126  0.7560  0.0714 -0.6507
              Bcc     0.0015     0.775     0.276     0.258  0.2941  0.8511  0.4350
 
              Baa    -0.0004    -0.217    -0.078    -0.072  0.8628 -0.3391  0.3749
    44 H(1)   Bbb    -0.0004    -0.213    -0.076    -0.071 -0.4903 -0.3813  0.7837
              Bcc     0.0008     0.430     0.153     0.143  0.1229  0.8600  0.4953
 
              Baa    -0.0007    -0.379    -0.135    -0.127  0.9954  0.0287 -0.0917
    45 H(1)   Bbb    -0.0007    -0.353    -0.126    -0.118  0.0960 -0.3498  0.9319
              Bcc     0.0014     0.732     0.261     0.244  0.0054  0.9364  0.3509
 
              Baa    -0.0007    -0.383    -0.137    -0.128  0.6458  0.5438 -0.5359
    46 H(1)   Bbb    -0.0006    -0.317    -0.113    -0.106  0.7520 -0.5745  0.3231
              Bcc     0.0013     0.700     0.250     0.233  0.1322  0.6117  0.7800
 
              Baa    -0.0007    -0.357    -0.127    -0.119 -0.0505 -0.6994  0.7129
    47 H(1)   Bbb    -0.0006    -0.302    -0.108    -0.101  0.9825  0.0932  0.1611
              Bcc     0.0012     0.659     0.235     0.220 -0.1791  0.7086  0.6825
 
              Baa    -0.0041    -2.170    -0.774    -0.724  0.7467 -0.4292  0.5082
    48 H(1)   Bbb    -0.0035    -1.857    -0.662    -0.619 -0.5854 -0.0612  0.8084
              Bcc     0.0075     4.026     1.437     1.343  0.3158  0.9011  0.2970
 
              Baa    -0.0013    -0.688    -0.245    -0.229  0.7807 -0.4467  0.4371
    49 H(1)   Bbb    -0.0010    -0.560    -0.200    -0.187  0.5276  0.8460 -0.0777
              Bcc     0.0023     1.248     0.445     0.416 -0.3350  0.2912  0.8961
 
              Baa    -0.0040    -2.122    -0.757    -0.708  0.6811  0.5227  0.5127
    50 H(1)   Bbb    -0.0038    -2.032    -0.725    -0.678 -0.4957  0.8445 -0.2025
              Bcc     0.0078     4.153     1.482     1.385 -0.5389 -0.1163  0.8343
 
              Baa    -0.0008    -0.433    -0.154    -0.144  0.6433  0.5957 -0.4809
    51 H(1)   Bbb    -0.0007    -0.386    -0.138    -0.129  0.3893  0.2864  0.8755
              Bcc     0.0015     0.819     0.292     0.273 -0.6592  0.7505  0.0477
 
              Baa    -0.0008    -0.414    -0.148    -0.138 -0.6238 -0.1716  0.7625
    52 H(1)   Bbb    -0.0007    -0.384    -0.137    -0.128  0.6241  0.4778  0.6182
              Bcc     0.0015     0.799     0.285     0.266 -0.4704  0.8615 -0.1910
 
              Baa    -0.0004    -0.229    -0.082    -0.076  0.6763  0.4586 -0.5764
    53 H(1)   Bbb    -0.0004    -0.215    -0.077    -0.072  0.3833  0.4492  0.8071
              Bcc     0.0008     0.443     0.158     0.148 -0.6290  0.7668 -0.1280
 
              Baa    -0.0006    -0.343    -0.122    -0.114  0.6233  0.7753  0.1023
    54 H(1)   Bbb    -0.0006    -0.315    -0.112    -0.105 -0.4110  0.2135  0.8863
              Bcc     0.0012     0.658     0.235     0.219  0.6653 -0.5944  0.4517
 
              Baa    -0.0006    -0.346    -0.123    -0.115  0.2462  0.7198  0.6491
    55 H(1)   Bbb    -0.0006    -0.331    -0.118    -0.110 -0.4580 -0.5038  0.7324
              Bcc     0.0013     0.676     0.241     0.226  0.8542 -0.4776  0.2056
 
              Baa    -0.0045    -2.391    -0.853    -0.798  0.7244  0.4787 -0.4961
    56 H(1)   Bbb    -0.0036    -1.900    -0.678    -0.634  0.4306  0.2477  0.8679
              Bcc     0.0080     4.291     1.531     1.431 -0.5383  0.8423  0.0267
 
              Baa    -0.0013    -0.719    -0.257    -0.240 -0.6143 -0.3389  0.7126
    57 H(1)   Bbb    -0.0010    -0.546    -0.195    -0.182 -0.1274  0.9338  0.3342
              Bcc     0.0024     1.266     0.452     0.422  0.7787 -0.1145  0.6168
 
              Baa    -0.0044    -2.354    -0.840    -0.785 -0.5136 -0.5340  0.6716
    58 H(1)   Bbb    -0.0036    -1.915    -0.683    -0.639 -0.5881  0.7891  0.1777
              Bcc     0.0080     4.269     1.523     1.424  0.6248  0.3037  0.7193
 
              Baa    -0.2804    20.288     7.239     6.767  0.7581  0.3426 -0.5549
    59 O(17)  Bbb    -0.2754    19.931     7.112     6.648  0.3045  0.5664  0.7658
              Bcc     0.5558   -40.219   -14.351   -13.416 -0.5766  0.7496 -0.3250
 
              Baa    -0.0238   -12.675    -4.523    -4.228  0.7558  0.5793 -0.3053
    60 H(1)   Bbb    -0.0060    -3.177    -1.134    -1.060 -0.5624  0.8130  0.1506
              Bcc     0.0297    15.851     5.656     5.287  0.3355  0.0578  0.9403
 
              Baa    -0.0135    -7.197    -2.568    -2.401  0.3437  0.7809  0.5216
    61 H(1)   Bbb    -0.0093    -4.956    -1.768    -1.653  0.0230 -0.5623  0.8266
              Bcc     0.0228    12.153     4.337     4.054  0.9388 -0.2721 -0.2112
 
              Baa    -0.0018    -0.246    -0.088    -0.082 -0.5059  0.7114  0.4878
    62 C(13)  Bbb    -0.0016    -0.221    -0.079    -0.074  0.5351 -0.1847  0.8243
              Bcc     0.0035     0.467     0.167     0.156  0.6766  0.6781 -0.2872
 
              Baa    -0.0034     0.246     0.088     0.082 -0.1697  0.7807  0.6015
    63 O(17)  Bbb    -0.0027     0.196     0.070     0.066  0.6629 -0.3612  0.6559
              Bcc     0.0061    -0.442    -0.158    -0.148  0.7292  0.5100 -0.4562
 
              Baa    -0.0020    -0.076    -0.027    -0.025  0.1875  0.0281  0.9819
    64 N(14)  Bbb    -0.0014    -0.055    -0.020    -0.018  0.8195 -0.5556 -0.1406
              Bcc     0.0034     0.131     0.047     0.044  0.5416  0.8310 -0.1272
 
              Baa    -0.0028    -0.371    -0.132    -0.124  0.7716 -0.2196 -0.5970
    65 C(13)  Bbb    -0.0022    -0.291    -0.104    -0.097  0.6058 -0.0324  0.7949
              Bcc     0.0049     0.662     0.236     0.221  0.1939  0.9750 -0.1081
 
              Baa    -0.0077    -1.027    -0.366    -0.342  0.7503  0.2073 -0.6278
    66 C(13)  Bbb     0.0022     0.293     0.105     0.098  0.6549 -0.3627  0.6630
              Bcc     0.0055     0.733     0.262     0.245  0.0903  0.9086  0.4079
 
              Baa    -0.0453     3.281     1.171     1.095  0.9878 -0.1545  0.0190
    67 O(17)  Bbb    -0.0437     3.163     1.129     1.055 -0.1056 -0.5755  0.8110
              Bcc     0.0891    -6.444    -2.299    -2.150  0.1144  0.8031  0.5848
 
              Baa    -0.0185    -0.714    -0.255    -0.238 -0.4847 -0.4312  0.7610
    68 N(14)  Bbb    -0.0132    -0.509    -0.182    -0.170 -0.6529  0.7574  0.0133
              Bcc     0.0317     1.223     0.436     0.408  0.5821  0.4904  0.6486
 
              Baa    -0.0040    -2.111    -0.753    -0.704 -0.3100  0.4220  0.8520
    69 H(1)   Bbb    -0.0032    -1.711    -0.611    -0.571  0.9337 -0.0341  0.3565
              Bcc     0.0072     3.822     1.364     1.275  0.1795  0.9060 -0.3834
 
              Baa    -0.0014    -0.745    -0.266    -0.249  0.9961 -0.0886 -0.0037
    70 H(1)   Bbb    -0.0013    -0.717    -0.256    -0.239  0.0164  0.1438  0.9895
              Bcc     0.0027     1.463     0.522     0.488  0.0871  0.9856 -0.1447
 
              Baa    -0.0011    -0.585    -0.209    -0.195  0.1716 -0.1008  0.9800
    71 H(1)   Bbb    -0.0010    -0.557    -0.199    -0.186  0.8454 -0.4957 -0.1990
              Bcc     0.0021     1.142     0.408     0.381  0.5058  0.8626  0.0001
 
              Baa    -0.0026    -1.385    -0.494    -0.462  0.8104  0.2348 -0.5367
    72 H(1)   Bbb    -0.0013    -0.694    -0.248    -0.232  0.5067  0.1789  0.8433
              Bcc     0.0039     2.080     0.742     0.694 -0.2940  0.9555 -0.0260
 
              Baa    -0.0019    -0.251    -0.089    -0.084  0.4245 -0.4575  0.7813
    73 C(13)  Bbb    -0.0016    -0.209    -0.074    -0.070  0.7936  0.6034 -0.0778
              Bcc     0.0034     0.460     0.164     0.153 -0.4359  0.6531  0.6192
 
              Baa    -0.0011    -0.569    -0.203    -0.190  0.8880  0.1650  0.4292
    74 H(1)   Bbb    -0.0009    -0.502    -0.179    -0.167  0.1477  0.7816 -0.6060
              Bcc     0.0020     1.070     0.382     0.357 -0.4355  0.6015  0.6697
 
              Baa    -0.0026    -1.373    -0.490    -0.458  0.9150  0.2308  0.3311
    75 H(1)   Bbb    -0.0023    -1.213    -0.433    -0.405 -0.0066  0.8288 -0.5595
              Bcc     0.0048     2.586     0.923     0.863 -0.4035  0.5097  0.7598
 
              Baa    -0.0017    -0.890    -0.317    -0.297  0.1325 -0.5858  0.7995
    76 H(1)   Bbb    -0.0015    -0.823    -0.294    -0.274  0.7238  0.6083  0.3258
              Bcc     0.0032     1.713     0.611     0.571  0.6772 -0.5355 -0.5046
 
              Baa    -0.0009    -0.122    -0.044    -0.041 -0.0734  0.4325  0.8987
    77 C(13)  Bbb    -0.0008    -0.113    -0.040    -0.038 -0.5933  0.7054 -0.3879
              Bcc     0.0018     0.236     0.084     0.079  0.8016  0.5616 -0.2048
 
              Baa    -0.0006    -0.325    -0.116    -0.108  0.1058  0.4215  0.9006
    78 H(1)   Bbb    -0.0006    -0.319    -0.114    -0.106 -0.6445  0.7188 -0.2607
              Bcc     0.0012     0.644     0.230     0.215  0.7573  0.5528 -0.3477
 
              Baa    -0.0009    -0.495    -0.177    -0.165 -0.0028  0.3795  0.9252
    79 H(1)   Bbb    -0.0009    -0.476    -0.170    -0.159 -0.4543  0.8237 -0.3392
              Bcc     0.0018     0.970     0.346     0.324  0.8908  0.4213 -0.1701
 
              Baa    -0.0007    -0.349    -0.125    -0.117  0.0525  0.0519  0.9973
    80 H(1)   Bbb    -0.0006    -0.338    -0.121    -0.113 -0.6480  0.7616 -0.0056
              Bcc     0.0013     0.687     0.245     0.229  0.7598  0.6460 -0.0736
 
              Baa    -2.8062  -397.305  -141.768  -132.527  0.6057  0.7024 -0.3739
    81 Cu(63) Bbb    -0.5845   -82.754   -29.529   -27.604 -0.1721  0.5744  0.8003
              Bcc     3.3907   480.059   171.297   160.130  0.7769 -0.4204  0.4688
 

 ---------------------------------------------------------------------------------

 1\1\GINC-LONG-70A4001LUX\FOpt\UB3LYP\LANL2DZ\C24H43Cu1N8O5(1+,2)\LONG\
 21-Jun-2020\0\\# opt b3lyp/lanl2dz geom=connectivity\\5h8x\\1,2\C,-4.5
 646765576,-3.1234661735,-2.5832606224\C,-3.8619871873,-1.8963124367,-3
 .2239144667\C,-2.4752240841,-1.6583158998,-2.6940617277\C,-1.953695689
 1,-0.6839339715,-1.8549540241\N,-1.3945723081,-2.5096496476,-2.9738071
 102\C,-0.2831790421,-2.0385947271,-2.3149740108\N,-0.5907814401,-0.932
 3546261,-1.6229532719\C,-5.3568577804,-0.3925672329,0.1730138231\C,-5.
 8090419938,0.8560631431,0.960932233\C,-5.0378216779,2.1403477175,0.558
 0804094\C,-3.5493109167,1.9749568033,0.8140928229\O,-3.0781390588,1.68
 43717798,1.9454263745\O,-2.7576097421,2.1081444646,-0.2821004036\C,-0.
 6622147273,-4.7284459356,3.1834355893\C,0.0157968974,-3.6069193001,4.0
 002254908\C,0.453353897,-2.4404756639,3.1535336858\C,0.1538036094,-2.0
 633943519,1.8533969489\N,1.318888338,-1.4389483384,3.6244980874\C,1.52
 00882183,-0.5097778002,2.6322954529\N,0.8233893143,-0.86884935,1.54545
 93742\C,4.1583342653,-4.730382638,-0.4721339601\C,4.7601235243,-3.6286
 395084,-1.3715615305\C,3.917482355,-2.3830475275,-1.364914346\C,2.8023
 974393,-2.048727845,-0.6162799119\N,4.1485245593,-1.2641112945,-2.1837
 990046\C,3.1910103078,-0.3132330425,-1.9187953036\N,2.3643230369,-0.76
 78038049,-0.9711943302\H,-5.5745602103,-3.239928956,-2.9939200993\H,-4
 .648376142,-2.9990310982,-1.4979234146\H,-4.0155219664,-4.0541665989,-
 2.7792679457\H,-4.4573098501,-0.9978477593,-3.0292501598\H,-3.83357217
 49,-2.0203099441,-4.3166036729\H,-2.4580272318,0.1635469564,-1.4186201
 228\H,-1.4293240542,-3.3291752112,-3.5664224009\H,0.6868030337,-2.5049
 141683,-2.3645585306\H,-4.3037482012,-0.6270724467,0.3742245465\H,-5.4
 7639003,-0.2379126916,-0.9086016034\H,-5.9564812539,-1.2672167757,0.45
 73146845\H,-6.8817474559,1.0282630285,0.7977803184\H,-5.665675631,0.68
 4561624,2.0350907281\H,-5.1971033925,2.3788510506,-0.4986727222\H,-5.4
 011711827,2.9824544122,1.1621070367\H,-1.5648847115,-4.3610698672,2.67
 99864126\H,-0.9611766768,-5.5492903429,3.8445963905\H,0.0175470411,-5.
 1338012986,2.4236789044\H,-0.6809355491,-3.2557379226,4.7760066103\H,0
 .8868826348,-4.0208309999,4.5300661523\H,-0.498936685,-2.543402329,1.1
 431406329\H,1.7212654946,-1.3988741701,4.5525957185\H,2.1478521412,0.3
 670563397,2.7008360365\H,4.0921995834,-4.3978101178,0.5707985564\H,3.1
 5434853,-5.014840368,-0.8101089907\H,4.788521917,-5.6261059012,-0.4971
 883202\H,4.8588528433,-4.008922458,-2.399276558\H,5.7783878218,-3.3941
 02231,-1.0272697277\H,2.3055028904,-2.6227908512,0.1455776771\H,4.8963
 057619,-1.1721454072,-2.8600228036\H,3.1074487604,0.649538125,-2.39445
 57001\O,-0.5716779499,1.3537305423,0.4717710957\H,-0.8221871233,1.1694
 699056,1.4026379077\H,-1.7092864522,1.8158087586,-0.0253744582\C,3.596
 6175274,2.8256021463,1.0453446972\O,2.9754420061,1.9839692777,1.748256
 9142\N,2.942375,3.7067689251,0.2145671382\C,1.4866545262,3.7620326737,
 0.1136227053\C,0.9296288219,3.0593305394,-1.1315192609\O,1.3624473567,
 1.9107460199,-1.4879573552\N,-0.0641020401,3.7012602791,-1.7842520976\
 H,1.0634049018,3.218333774,0.965821171\H,1.1506443726,4.8053066131,0.1
 608573343\H,3.49178115,4.3516775292,-0.3402543665\H,-0.3812475997,4.59
 28232702,-1.4175262752\C,-0.8649873717,3.0971226829,-2.8641108687\H,-0
 .9070308209,3.7731472879,-3.7251623729\H,-0.391544882,2.1593414847,-3.
 1605541515\H,-1.8769782391,2.8912555862,-2.4978196047\C,5.112012995,2.
 9414254541,1.08372231\H,5.420692152,3.2630585609,2.0851483974\H,5.5522
 582886,1.9543459472,0.9079579353\H,5.5121990189,3.6488009925,0.3495436
 313\Cu,0.7345291394,0.1556042573,-0.2528911822\\Version=ES64L-G09RevD.
 01\State=2-A\HF=-1950.4793041\S2=0.752152\S2-1=0.\S2A=0.750004\RMSD=3.
 783e-09\RMSF=2.278e-06\Dipole=3.5659464,-1.3843183,-1.9517866\Quadrupo
 le=4.5954737,8.1599693,-12.755443,6.9260794,5.3801195,-5.6765413\PG=C0
 1 [X(C24H43Cu1N8O5)]\\@


 WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT.
 Job cpu time:       1 days  1 hours  8 minutes 26.4 seconds.
 File lengths (MBytes):  RWF=    213 Int=      0 D2E=      0 Chk=     23 Scr=      1
 Normal termination of Gaussian 09 at Sun Jun 21 10:43:27 2020.
